From 574162e2896c853b6e22f61b7a7afb95600a591c Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 7 Nov 2023 17:45:08 +0100 Subject: [PATCH 001/341] Bump versions to 1.1.5dev --- CHANGELOG.md | 10 ++++++++++ assets/multiqc_config.yml | 4 ++-- nextflow.config | 2 +- 3 files changed, 13 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 999c2383..30723fb8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,16 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). +## v1.1.5dev - [unreleased] + +### `Added` + +### `Fixed` + +### `Dependencies` + +### `Deprecated` + ## v1.1.4 - [2023-11-07] ### `Added` diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 8357c829..6e28e2ee 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-funcscan-methods-description": order: -1000 diff --git a/nextflow.config b/nextflow.config index 77dd905a..b79a9477 100644 --- a/nextflow.config +++ b/nextflow.config @@ -391,7 +391,7 @@ manifest { description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '1.1.4' + version = '1.1.5dev' doi = '10.5281/zenodo.7643099' } From 916f9f35b34796fcef7af2c376ecaa5d11b954f0 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 7 Nov 2023 16:51:27 +0000 Subject: [PATCH 002/341] [automated] Fix linting with Prettier --- CHANGELOG.md | 2 +- nextflow_schema.json | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 30723fb8..0bf5604e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -30,7 +30,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | ------------- | ---------------- | ----------- | | AMRFinderPlus | 3.10.42 | 3.11.18 | | Bakta | 1.7.0 | 1.8.2 | -| MultiQC | 1.14 | 1.15 | +| MultiQC | 1.14 | 1.15 | ### `Deprecated` diff --git a/nextflow_schema.json b/nextflow_schema.json index eb6d7e9c..60f5e16f 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -311,7 +311,7 @@ }, "annotation_prokka_retaincontigheaders": { "type": "boolean", - "fa_icon":"fas fa-remove-format", + "fa_icon": "fas fa-remove-format", "help_text": "This parameter allows prokka to retain the original contig names by activating `PROKKA`'s `--force` flag. If this parameter is set to `false` it activates `PROKKA`'s flags `--locus-tag PROKKA --centre CENTER` so the locus tags (contig names) will be PROKKA_# and the center tag will be CENTER. By default `PROKKA` changes contig headers to avoid errors that might rise due to long contig headers, so this must be turned on if the user has short contig names that should be retained by `PROKKA`. \n\n> Modifies tool parameter(s):\n> - Prokka: `--locus-tag PROKKA --centre CENTER`\n> - Prokka: `--force`", "description": "Retains contig names." } From 855a0c359a714289d8f3fdce167668a45a6d6719 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 10 Nov 2023 11:00:47 +0100 Subject: [PATCH 003/341] Update all modules --- modules.json | 68 +++++++++---------- modules/nf-core/abricate/run/environment.yml | 6 ++ modules/nf-core/abricate/run/main.nf | 2 +- modules/nf-core/abricate/run/meta.yml | 6 +- modules/nf-core/ampcombi/environment.yml | 6 ++ modules/nf-core/ampcombi/main.nf | 2 +- modules/nf-core/ampcombi/meta.yml | 7 +- modules/nf-core/ampir/environment.yml | 6 ++ modules/nf-core/ampir/main.nf | 2 +- modules/nf-core/ampir/meta.yml | 5 +- .../nf-core/amplify/predict/environment.yml | 6 ++ modules/nf-core/amplify/predict/main.nf | 2 +- modules/nf-core/amplify/predict/meta.yml | 5 +- .../nf-core/amrfinderplus/run/environment.yml | 6 ++ modules/nf-core/amrfinderplus/run/main.nf | 2 +- modules/nf-core/amrfinderplus/run/meta.yml | 7 +- .../amrfinderplus/update/environment.yml | 6 ++ modules/nf-core/amrfinderplus/update/main.nf | 2 +- modules/nf-core/amrfinderplus/update/meta.yml | 5 +- .../antismash/antismashlite/environment.yml | 6 ++ .../nf-core/antismash/antismashlite/main.nf | 2 +- .../nf-core/antismash/antismashlite/meta.yml | 6 +- .../environment.yml | 6 ++ .../antismashlitedownloaddatabases/main.nf | 2 +- .../antismashlitedownloaddatabases/meta.yml | 6 +- modules/nf-core/bakta/bakta/environment.yml | 6 ++ modules/nf-core/bakta/bakta/main.nf | 2 +- modules/nf-core/bakta/bakta/meta.yml | 7 +- .../bakta/baktadbdownload/environment.yml | 6 ++ modules/nf-core/bakta/baktadbdownload/main.nf | 2 +- .../nf-core/bakta/baktadbdownload/meta.yml | 5 +- modules/nf-core/bioawk/environment.yml | 6 ++ modules/nf-core/bioawk/main.nf | 2 +- modules/nf-core/bioawk/meta.yml | 6 +- .../dumpsoftwareversions/environment.yml | 6 ++ .../custom/dumpsoftwareversions/main.nf | 6 +- .../custom/dumpsoftwareversions/meta.yml | 5 +- .../deeparg/downloaddata/environment.yml | 6 ++ modules/nf-core/deeparg/downloaddata/main.nf | 2 +- modules/nf-core/deeparg/downloaddata/meta.yml | 5 +- .../nf-core/deeparg/predict/environment.yml | 6 ++ modules/nf-core/deeparg/predict/main.nf | 2 +- modules/nf-core/deeparg/predict/meta.yml | 5 +- .../nf-core/deepbgc/download/environment.yml | 6 ++ modules/nf-core/deepbgc/download/main.nf | 2 +- modules/nf-core/deepbgc/download/meta.yml | 4 +- .../nf-core/deepbgc/pipeline/environment.yml | 6 ++ modules/nf-core/deepbgc/pipeline/main.nf | 2 +- modules/nf-core/deepbgc/pipeline/meta.yml | 6 +- modules/nf-core/fargene/environment.yml | 6 ++ modules/nf-core/fargene/main.nf | 2 +- modules/nf-core/fargene/meta.yml | 6 +- modules/nf-core/gecco/run/environment.yml | 6 ++ modules/nf-core/gecco/run/main.nf | 2 +- modules/nf-core/gecco/run/meta.yml | 5 +- modules/nf-core/gunzip/environment.yml | 6 ++ modules/nf-core/gunzip/main.nf | 2 +- modules/nf-core/gunzip/meta.yml | 4 ++ .../hamronization/abricate/environment.yml | 6 ++ .../nf-core/hamronization/abricate/main.nf | 2 +- .../nf-core/hamronization/abricate/meta.yml | 6 +- .../amrfinderplus/environment.yml | 6 ++ .../hamronization/amrfinderplus/main.nf | 2 +- .../hamronization/amrfinderplus/meta.yml | 5 +- .../hamronization/deeparg/environment.yml | 6 ++ modules/nf-core/hamronization/deeparg/main.nf | 2 +- .../nf-core/hamronization/deeparg/meta.yml | 6 +- .../hamronization/fargene/environment.yml | 6 ++ modules/nf-core/hamronization/fargene/main.nf | 2 +- .../nf-core/hamronization/fargene/meta.yml | 6 +- .../nf-core/hamronization/rgi/environment.yml | 6 ++ modules/nf-core/hamronization/rgi/main.nf | 2 +- modules/nf-core/hamronization/rgi/meta.yml | 6 +- .../hamronization/summarize/environment.yml | 6 ++ .../nf-core/hamronization/summarize/main.nf | 2 +- .../nf-core/hamronization/summarize/meta.yml | 6 +- .../nf-core/hmmer/hmmsearch/environment.yml | 6 ++ modules/nf-core/hmmer/hmmsearch/main.nf | 2 +- modules/nf-core/hmmer/hmmsearch/meta.yml | 5 +- .../nf-core/macrel/contigs/environment.yml | 6 ++ modules/nf-core/macrel/contigs/main.nf | 2 +- modules/nf-core/macrel/contigs/meta.yml | 5 +- modules/nf-core/multiqc/environment.yml | 6 ++ modules/nf-core/multiqc/main.nf | 6 +- modules/nf-core/multiqc/meta.yml | 7 +- modules/nf-core/prodigal/environment.yml | 7 ++ modules/nf-core/prodigal/main.nf | 2 +- modules/nf-core/prodigal/meta.yml | 5 +- modules/nf-core/prokka/environment.yml | 6 ++ modules/nf-core/prokka/main.nf | 2 +- modules/nf-core/prokka/meta.yml | 5 +- modules/nf-core/pyrodigal/environment.yml | 6 ++ modules/nf-core/pyrodigal/main.nf | 2 +- modules/nf-core/pyrodigal/meta.yml | 5 +- modules/nf-core/rgi/main/environment.yml | 6 ++ modules/nf-core/rgi/main/main.nf | 2 +- modules/nf-core/rgi/main/meta.yml | 5 +- modules/nf-core/tabix/bgzip/environment.yml | 6 ++ modules/nf-core/tabix/bgzip/main.nf | 2 +- modules/nf-core/tabix/bgzip/meta.yml | 5 ++ modules/nf-core/untar/environment.yml | 8 +++ modules/nf-core/untar/main.nf | 2 +- modules/nf-core/untar/meta.yml | 5 ++ 103 files changed, 367 insertions(+), 171 deletions(-) create mode 100644 modules/nf-core/abricate/run/environment.yml create mode 100644 modules/nf-core/ampcombi/environment.yml create mode 100644 modules/nf-core/ampir/environment.yml create mode 100644 modules/nf-core/amplify/predict/environment.yml create mode 100644 modules/nf-core/amrfinderplus/run/environment.yml create mode 100644 modules/nf-core/amrfinderplus/update/environment.yml create mode 100644 modules/nf-core/antismash/antismashlite/environment.yml create mode 100644 modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml create mode 100644 modules/nf-core/bakta/bakta/environment.yml create mode 100644 modules/nf-core/bakta/baktadbdownload/environment.yml create mode 100644 modules/nf-core/bioawk/environment.yml create mode 100644 modules/nf-core/custom/dumpsoftwareversions/environment.yml create mode 100644 modules/nf-core/deeparg/downloaddata/environment.yml create mode 100644 modules/nf-core/deeparg/predict/environment.yml create mode 100644 modules/nf-core/deepbgc/download/environment.yml create mode 100644 modules/nf-core/deepbgc/pipeline/environment.yml create mode 100644 modules/nf-core/fargene/environment.yml create mode 100644 modules/nf-core/gecco/run/environment.yml create mode 100644 modules/nf-core/gunzip/environment.yml create mode 100644 modules/nf-core/hamronization/abricate/environment.yml create mode 100644 modules/nf-core/hamronization/amrfinderplus/environment.yml create mode 100644 modules/nf-core/hamronization/deeparg/environment.yml create mode 100644 modules/nf-core/hamronization/fargene/environment.yml create mode 100644 modules/nf-core/hamronization/rgi/environment.yml create mode 100644 modules/nf-core/hamronization/summarize/environment.yml create mode 100644 modules/nf-core/hmmer/hmmsearch/environment.yml create mode 100644 modules/nf-core/macrel/contigs/environment.yml create mode 100644 modules/nf-core/multiqc/environment.yml create mode 100644 modules/nf-core/prodigal/environment.yml create mode 100644 modules/nf-core/prokka/environment.yml create mode 100644 modules/nf-core/pyrodigal/environment.yml create mode 100644 modules/nf-core/rgi/main/environment.yml create mode 100644 modules/nf-core/tabix/bgzip/environment.yml create mode 100644 modules/nf-core/untar/environment.yml diff --git a/modules.json b/modules.json index 5e5f7456..bbcf1156 100644 --- a/modules.json +++ b/modules.json @@ -7,173 +7,173 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "ampcombi": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "ampir": { "branch": "master", - "git_sha": "6ac776f62fad7360685a87680c5f57f74c3682dc", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "amrfinderplus/run": { "branch": "master", - "git_sha": "016547e536216e0e839eb8ec678d13b25211c174", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", - "git_sha": "868d4c3dc7a3db39d36184173e4fe3484499396e", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", - "git_sha": "f05fa7c6753f92be861d606378860dcd5c828880", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "f05fa7c6753f92be861d606378860dcd5c828880", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "bioawk": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"], "patch": "modules/nf-core/bioawk/bioawk.diff" }, "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "1b372269755a5c4a13c23bc130ebada8cb9d4cd0", + "git_sha": "fc6caedab1c71113aa440900e5989dd1c03ec58f", "installed_by": ["modules"] }, "deeparg/downloaddata": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "deepbgc/download": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "fargene": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "gecco/run": { "branch": "master", - "git_sha": "8c029dd8e67754d937fb6b6814e568f1decb2fea", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "gunzip": { "branch": "master", - "git_sha": "e06548bfa36ee31869b81041879dd6b3a83b1d57", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hamronization/abricate": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "hmmer/hmmsearch": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "macrel/contigs": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "a6e11ac655e744f7ebc724be669dd568ffdc0e80", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "prodigal": { "branch": "master", - "git_sha": "603ecbd9f45300c9788f197d2a15a005685b4220", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "prokka": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", - "git_sha": "dd3ed02ddb21363b1892e4705c164aa4cf945435", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "rgi/main": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] }, "untar": { "branch": "master", - "git_sha": "d0b4fc03af52a1cc8c6fb4493b921b57352b1dd8", + "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", "installed_by": ["modules"] } } diff --git a/modules/nf-core/abricate/run/environment.yml b/modules/nf-core/abricate/run/environment.yml new file mode 100644 index 00000000..845f27e6 --- /dev/null +++ b/modules/nf-core/abricate/run/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::abricate=1.0.1 diff --git a/modules/nf-core/abricate/run/main.nf b/modules/nf-core/abricate/run/main.nf index 87ab0df9..5ec8a9a7 100644 --- a/modules/nf-core/abricate/run/main.nf +++ b/modules/nf-core/abricate/run/main.nf @@ -2,7 +2,7 @@ process ABRICATE_RUN { tag "$meta.id" label 'process_medium' - conda "bioconda::abricate=1.0.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/abricate%3A1.0.1--ha8f3691_1': 'biocontainers/abricate:1.0.1--ha8f3691_1' }" diff --git a/modules/nf-core/abricate/run/meta.yml b/modules/nf-core/abricate/run/meta.yml index 1189ee90..118f8219 100644 --- a/modules/nf-core/abricate/run/meta.yml +++ b/modules/nf-core/abricate/run/meta.yml @@ -10,9 +10,7 @@ tools: homepage: https://github.com/tseemann/abricate documentation: https://github.com/tseemann/abricate tool_dev_url: https://github.com/tseemann/abricate - licence: ["GPL v2"] - input: - meta: type: map @@ -23,7 +21,6 @@ input: type: file description: FASTA, GenBank or EMBL formatted file pattern: "*.{fa,fasta,fna,fa.gz,fasta.gz,fna.gz,gbk,gbk.gz,embl,embl.gz}" - output: - meta: type: map @@ -38,6 +35,7 @@ output: type: file description: Tab-delimited report of results pattern: "*.{txt}" - authors: - "@rpetit3" +maintainers: + - "@rpetit3" diff --git a/modules/nf-core/ampcombi/environment.yml b/modules/nf-core/ampcombi/environment.yml new file mode 100644 index 00000000..32e17786 --- /dev/null +++ b/modules/nf-core/ampcombi/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::ampcombi=0.1.7 diff --git a/modules/nf-core/ampcombi/main.nf b/modules/nf-core/ampcombi/main.nf index 9cad25cb..467afcfe 100644 --- a/modules/nf-core/ampcombi/main.nf +++ b/modules/nf-core/ampcombi/main.nf @@ -2,7 +2,7 @@ process AMPCOMBI { tag "$meta.id" label 'process_medium' - conda "bioconda::ampcombi=0.1.7" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/ampcombi:0.1.7--pyhdfd78af_0': 'biocontainers/ampcombi:0.1.7--pyhdfd78af_0' }" diff --git a/modules/nf-core/ampcombi/meta.yml b/modules/nf-core/ampcombi/meta.yml index 83e7b83f..47795117 100644 --- a/modules/nf-core/ampcombi/meta.yml +++ b/modules/nf-core/ampcombi/meta.yml @@ -18,9 +18,7 @@ tools: homepage: "https://github.com/Darcy220606/AMPcombi" documentation: "https://github.com/Darcy220606/AMPcombi" tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" - licence: "['MIT']" - input: - meta: type: map @@ -38,7 +36,6 @@ input: type: directory description: The path to the folder containing the fasta and tsv database files. pattern: "*/" - output: - meta: type: map @@ -93,7 +90,9 @@ output: type: file description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. pattern: "AMPcombi_summary.html" - authors: - "@darcy220606" - "@louperelo" +maintainers: + - "@darcy220606" + - "@louperelo" diff --git a/modules/nf-core/ampir/environment.yml b/modules/nf-core/ampir/environment.yml new file mode 100644 index 00000000..8e55db05 --- /dev/null +++ b/modules/nf-core/ampir/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - conda-forge::r-ampir=1.1.0 diff --git a/modules/nf-core/ampir/main.nf b/modules/nf-core/ampir/main.nf index 50ef1e2e..dc5169c8 100644 --- a/modules/nf-core/ampir/main.nf +++ b/modules/nf-core/ampir/main.nf @@ -2,7 +2,7 @@ process AMPIR { tag "$meta.id" label 'process_single' - conda "conda-forge::r-ampir=1.1.0" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/r-ampir:1.1.0': 'biocontainers/r-ampir:1.1.0' }" diff --git a/modules/nf-core/ampir/meta.yml b/modules/nf-core/ampir/meta.yml index 9e854448..627ab128 100644 --- a/modules/nf-core/ampir/meta.yml +++ b/modules/nf-core/ampir/meta.yml @@ -12,7 +12,6 @@ tools: tool_dev_url: "https://github.com/Legana/ampir" doi: "10.1093/bioinformatics/btaa653" licence: ["GPL v2"] - input: - meta: type: map @@ -35,7 +34,6 @@ input: type: number description: Cut-off for AMP prediction pattern: "[0-9].[0-9]+" - output: - meta: type: map @@ -54,6 +52,7 @@ output: type: file description: File containing AMP predictions in TSV format pattern: "*.tsv" - authors: - "@jasmezz" +maintainers: + - "@jasmezz" diff --git a/modules/nf-core/amplify/predict/environment.yml b/modules/nf-core/amplify/predict/environment.yml new file mode 100644 index 00000000..e674fc1a --- /dev/null +++ b/modules/nf-core/amplify/predict/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::amplify=1.1.0 diff --git a/modules/nf-core/amplify/predict/main.nf b/modules/nf-core/amplify/predict/main.nf index be5863f1..bfd50055 100644 --- a/modules/nf-core/amplify/predict/main.nf +++ b/modules/nf-core/amplify/predict/main.nf @@ -3,7 +3,7 @@ process AMPLIFY_PREDICT { label 'process_single' // WARN: Version information not provided by tool on CLI. Please update version string below when bumping container versions. - conda "bioconda::amplify=1.1.0" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/amplify:1.1.0--hdfd78af_0': 'biocontainers/amplify:1.1.0--hdfd78af_0' }" diff --git a/modules/nf-core/amplify/predict/meta.yml b/modules/nf-core/amplify/predict/meta.yml index e0112a24..e6658aa9 100644 --- a/modules/nf-core/amplify/predict/meta.yml +++ b/modules/nf-core/amplify/predict/meta.yml @@ -13,7 +13,6 @@ tools: tool_dev_url: "https://github.com/bcgsc/AMPlify" doi: "10.1186/s12864-022-08310-4" licence: "['GPL v3']" - input: - meta: type: map @@ -27,7 +26,6 @@ input: - model_dir: type: directory description: Directory of where models are stored (optional) - output: - meta: type: map @@ -42,6 +40,7 @@ output: type: file description: amino acid sequences with prediction (AMP, non-AMP) and probability scores pattern: "*.{tsv}" - authors: - "@louperelo" +maintainers: + - "@louperelo" diff --git a/modules/nf-core/amrfinderplus/run/environment.yml b/modules/nf-core/amrfinderplus/run/environment.yml new file mode 100644 index 00000000..ee19ed01 --- /dev/null +++ b/modules/nf-core/amrfinderplus/run/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::ncbi-amrfinderplus=3.11.18 diff --git a/modules/nf-core/amrfinderplus/run/main.nf b/modules/nf-core/amrfinderplus/run/main.nf index f178b68f..1fa2c432 100644 --- a/modules/nf-core/amrfinderplus/run/main.nf +++ b/modules/nf-core/amrfinderplus/run/main.nf @@ -2,7 +2,7 @@ process AMRFINDERPLUS_RUN { tag "$meta.id" label 'process_medium' - conda "bioconda::ncbi-amrfinderplus=3.11.18" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/ncbi-amrfinderplus:3.11.18--h283d18e_0': 'biocontainers/ncbi-amrfinderplus:3.11.18--h283d18e_0' }" diff --git a/modules/nf-core/amrfinderplus/run/meta.yml b/modules/nf-core/amrfinderplus/run/meta.yml index 40359784..465927df 100644 --- a/modules/nf-core/amrfinderplus/run/meta.yml +++ b/modules/nf-core/amrfinderplus/run/meta.yml @@ -12,7 +12,6 @@ tools: tool_dev_url: https://github.com/ncbi/amr doi: "10.1038/s41598-021-91456-0" licence: ["Public Domain"] - input: - meta: type: map @@ -27,7 +26,6 @@ input: type: file description: A compressed tarball of the AMRFinderPlus database to query pattern: "*.tar.gz" - output: - meta: type: map @@ -52,8 +50,11 @@ output: - db_version: type: string description: The version of the used database in string format (useful for downstream tools such as hAMRronization) - authors: - "@rpetit3" - "@louperelo" - "@jfy133" +maintainers: + - "@rpetit3" + - "@louperelo" + - "@jfy133" diff --git a/modules/nf-core/amrfinderplus/update/environment.yml b/modules/nf-core/amrfinderplus/update/environment.yml new file mode 100644 index 00000000..ee19ed01 --- /dev/null +++ b/modules/nf-core/amrfinderplus/update/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::ncbi-amrfinderplus=3.11.18 diff --git a/modules/nf-core/amrfinderplus/update/main.nf b/modules/nf-core/amrfinderplus/update/main.nf index bf3c5ef6..944d9e5b 100644 --- a/modules/nf-core/amrfinderplus/update/main.nf +++ b/modules/nf-core/amrfinderplus/update/main.nf @@ -2,7 +2,7 @@ process AMRFINDERPLUS_UPDATE { tag "update" label 'process_single' - conda "bioconda::ncbi-amrfinderplus=3.11.18" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/ncbi-amrfinderplus:3.11.18--h283d18e_0': 'biocontainers/ncbi-amrfinderplus:3.11.18--h283d18e_0' }" diff --git a/modules/nf-core/amrfinderplus/update/meta.yml b/modules/nf-core/amrfinderplus/update/meta.yml index 30fb7fcd..7a9345d6 100644 --- a/modules/nf-core/amrfinderplus/update/meta.yml +++ b/modules/nf-core/amrfinderplus/update/meta.yml @@ -12,9 +12,7 @@ tools: tool_dev_url: https://github.com/ncbi/amr doi: "10.1038/s41598-021-91456-0" licence: ["Public Domain"] - # this module does have any input. - output: - meta: type: map @@ -29,6 +27,7 @@ output: type: file description: The latest AMRFinder+ database in a compressed tarball pattern: "*.tar.gz" - authors: - "@rpetit3" +maintainers: + - "@rpetit3" diff --git a/modules/nf-core/antismash/antismashlite/environment.yml b/modules/nf-core/antismash/antismashlite/environment.yml new file mode 100644 index 00000000..ced2ff17 --- /dev/null +++ b/modules/nf-core/antismash/antismashlite/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::antismash-lite=6.1.1 diff --git a/modules/nf-core/antismash/antismashlite/main.nf b/modules/nf-core/antismash/antismashlite/main.nf index 1b551e6e..f0a890c4 100644 --- a/modules/nf-core/antismash/antismashlite/main.nf +++ b/modules/nf-core/antismash/antismashlite/main.nf @@ -2,7 +2,7 @@ process ANTISMASH_ANTISMASHLITE { tag "$meta.id" label 'process_medium' - conda "bioconda::antismash-lite=6.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/antismash-lite:6.1.1--pyhdfd78af_0' : 'biocontainers/antismash-lite:6.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/antismash/antismashlite/meta.yml b/modules/nf-core/antismash/antismashlite/meta.yml index 0ff3fa0a..2c9ca7f1 100644 --- a/modules/nf-core/antismash/antismashlite/meta.yml +++ b/modules/nf-core/antismash/antismashlite/meta.yml @@ -15,7 +15,6 @@ keywords: - eukaryotes - fungi - antismash - tools: - antismashlite: description: "antiSMASH - the antibiotics and Secondary Metabolite Analysis SHell" @@ -24,7 +23,6 @@ tools: tool_dev_url: "https://github.com/antismash/antismash" doi: "10.1093/nar/gkab335" licence: "['AGPL v3']" - input: - meta: type: map @@ -55,7 +53,6 @@ input: type: file description: Annotations in GFF3 format (only if sequence_input is in FASTA format) pattern: "*.gff" - output: - meta: type: map @@ -130,6 +127,7 @@ output: type: file description: Sideloaded annotations of protoclusters and/or subregions (see antiSMASH documentation "Annotation sideloading") pattern: "regions.js" - authors: - "@jasmezz" +maintainers: + - "@jasmezz" diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml new file mode 100644 index 00000000..ced2ff17 --- /dev/null +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::antismash-lite=6.1.1 diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf b/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf index 817db0c2..dec16bb3 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf @@ -1,7 +1,7 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { label 'process_single' - conda "bioconda::antismash-lite=6.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/antismash-lite:6.1.1--pyhdfd78af_0' : 'biocontainers/antismash-lite:6.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml index 69e7261e..010c6267 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/meta.yml @@ -22,7 +22,6 @@ tools: tool_dev_url: https://github.com/antismash/antismash doi: "10.1093/nar/gkab335" licence: ["AGPL v3"] - input: - database_css: type: directory @@ -39,13 +38,11 @@ input: description: | antismash/modules folder which is being created during the antiSMASH database downloading step. These files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. pattern: "modules" - output: - versions: type: file description: File containing software versions pattern: "versions.yml" - - database: type: directory description: Download directory for antiSMASH databases @@ -55,6 +52,7 @@ output: description: | antismash installation folder which is being modified during the antiSMASH database downloading step. The modified files are normally downloaded by download-antismash-databases itself, and must be retrieved by the user by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database and installation folder in pipelines. pattern: "antismash_dir" - authors: - "@jasmezz" +maintainers: + - "@jasmezz" diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml new file mode 100644 index 00000000..102348df --- /dev/null +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::bakta=1.8.2 diff --git a/modules/nf-core/bakta/bakta/main.nf b/modules/nf-core/bakta/bakta/main.nf index fd0b76f2..acac0557 100644 --- a/modules/nf-core/bakta/bakta/main.nf +++ b/modules/nf-core/bakta/bakta/main.nf @@ -2,7 +2,7 @@ process BAKTA_BAKTA { tag "$meta.id" label 'process_medium' - conda "bioconda::bakta=1.8.2" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/bakta:1.8.2--pyhdfd78af_0' : 'biocontainers/bakta:1.8.2--pyhdfd78af_0' }" diff --git a/modules/nf-core/bakta/bakta/meta.yml b/modules/nf-core/bakta/bakta/meta.yml index 0dfa07e2..c0e53e2a 100644 --- a/modules/nf-core/bakta/bakta/meta.yml +++ b/modules/nf-core/bakta/bakta/meta.yml @@ -12,7 +12,6 @@ tools: tool_dev_url: https://github.com/oschwengers/bakta doi: "10.1099/mgen.0.000685" licence: ["GPL v3"] - input: - meta: type: map @@ -33,7 +32,6 @@ input: - prodigal_tf: type: file description: Training file to use for Prodigal (optional) - output: - meta: type: map @@ -84,8 +82,11 @@ output: type: file description: hypothetical protein CDS amino acid sequences as FASTA pattern: "*.hypotheticals.faa" - authors: - "@rpetit3" - "@oschwengers" - "@jfy133" +maintainers: + - "@rpetit3" + - "@oschwengers" + - "@jfy133" diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml new file mode 100644 index 00000000..102348df --- /dev/null +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::bakta=1.8.2 diff --git a/modules/nf-core/bakta/baktadbdownload/main.nf b/modules/nf-core/bakta/baktadbdownload/main.nf index de7e2199..20efcbbb 100644 --- a/modules/nf-core/bakta/baktadbdownload/main.nf +++ b/modules/nf-core/bakta/baktadbdownload/main.nf @@ -1,7 +1,7 @@ process BAKTA_BAKTADBDOWNLOAD { label 'process_single' - conda "bioconda::bakta=1.8.2" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/bakta:1.8.2--pyhdfd78af_0' : 'biocontainers/bakta:1.8.2--pyhdfd78af_0' }" diff --git a/modules/nf-core/bakta/baktadbdownload/meta.yml b/modules/nf-core/bakta/baktadbdownload/meta.yml index 996f5b0c..21acacda 100644 --- a/modules/nf-core/bakta/baktadbdownload/meta.yml +++ b/modules/nf-core/bakta/baktadbdownload/meta.yml @@ -15,7 +15,6 @@ tools: tool_dev_url: https://github.com/oschwengers/bakta doi: "10.1099/mgen.0.000685" licence: ["GPL v3"] - output: - versions: type: file @@ -25,7 +24,9 @@ output: type: directory description: BAKTA database directory pattern: "db*/" - authors: - "@jfy133" - "@jasmezz" +maintainers: + - "@jfy133" + - "@jasmezz" diff --git a/modules/nf-core/bioawk/environment.yml b/modules/nf-core/bioawk/environment.yml new file mode 100644 index 00000000..33315d10 --- /dev/null +++ b/modules/nf-core/bioawk/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::bioawk=1.0 diff --git a/modules/nf-core/bioawk/main.nf b/modules/nf-core/bioawk/main.nf index bd5c82dd..eaaf8e46 100644 --- a/modules/nf-core/bioawk/main.nf +++ b/modules/nf-core/bioawk/main.nf @@ -2,7 +2,7 @@ process BIOAWK { tag "$meta.id" label 'process_single' - conda "bioconda::bioawk=1.0" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/bioawk:1.0--h5bf99c6_6': 'biocontainers/bioawk:1.0--h5bf99c6_6' }" diff --git a/modules/nf-core/bioawk/meta.yml b/modules/nf-core/bioawk/meta.yml index f0ab564f..c9d00111 100644 --- a/modules/nf-core/bioawk/meta.yml +++ b/modules/nf-core/bioawk/meta.yml @@ -13,9 +13,7 @@ tools: homepage: "https://github.com/lh3/bioawk" documentation: "https://github.com/lh3/bioawk" tool_dev_url: "https://github.com/lh3/bioawk" - licence: "['Free software license (https://github.com/lh3/bioawk/blob/master/README.awk#L1)']" - input: - meta: type: map @@ -26,7 +24,6 @@ input: type: file description: Input sequence biological sequence file (optionally gzipped) to be manipulated via program specified in `$args`. pattern: "*.{bed,gff,sam,vcf,fastq,fasta,tab,bed.gz,gff.gz,sam.gz,vcf.gz,fastq.gz,fasta.gz,tab.gz}" - output: - meta: type: map @@ -43,6 +40,7 @@ output: Manipulated and gzipped version of input sequence file following program specified in `args`. File name will be what is specified in `$prefix`. Do not include `.gz` suffix in `$prefix`! Output files` will be gzipped for you! pattern: "*.gz" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml new file mode 100644 index 00000000..9d0e6b20 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::multiqc=1.17 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index c9d014b1..7685b33c 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -2,10 +2,10 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { label 'process_single' // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container - conda "bioconda::multiqc=1.15" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.15--pyhdfd78af_0' : - 'biocontainers/multiqc:1.15--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : + 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml index c32657de..9414c32d 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/meta.yml @@ -16,7 +16,6 @@ input: type: file description: YML file containing software versions pattern: "*.yml" - output: - yml: type: file @@ -30,7 +29,9 @@ output: type: file description: File containing software versions pattern: "versions.yml" - authors: - "@drpatelh" - "@grst" +maintainers: + - "@drpatelh" + - "@grst" diff --git a/modules/nf-core/deeparg/downloaddata/environment.yml b/modules/nf-core/deeparg/downloaddata/environment.yml new file mode 100644 index 00000000..5df51cdb --- /dev/null +++ b/modules/nf-core/deeparg/downloaddata/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::deeparg=1.0.2 diff --git a/modules/nf-core/deeparg/downloaddata/main.nf b/modules/nf-core/deeparg/downloaddata/main.nf index 724a002b..ea0aa30a 100644 --- a/modules/nf-core/deeparg/downloaddata/main.nf +++ b/modules/nf-core/deeparg/downloaddata/main.nf @@ -1,7 +1,7 @@ process DEEPARG_DOWNLOADDATA { label 'process_single' - conda "bioconda::deeparg=1.0.2" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/deeparg:1.0.2--pyhdfd78af_1' : 'biocontainers/deeparg:1.0.2--pyhdfd78af_1' }" diff --git a/modules/nf-core/deeparg/downloaddata/meta.yml b/modules/nf-core/deeparg/downloaddata/meta.yml index 624da297..2d8a3de6 100644 --- a/modules/nf-core/deeparg/downloaddata/meta.yml +++ b/modules/nf-core/deeparg/downloaddata/meta.yml @@ -15,9 +15,7 @@ tools: tool_dev_url: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/ doi: "10.1186/s40168-018-0401-z" licence: ["MIT"] - # No input required for download module. - output: - versions: type: file @@ -27,6 +25,7 @@ output: type: directory description: Directory containing database required for deepARG. pattern: "db/" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/deeparg/predict/environment.yml b/modules/nf-core/deeparg/predict/environment.yml new file mode 100644 index 00000000..5df51cdb --- /dev/null +++ b/modules/nf-core/deeparg/predict/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::deeparg=1.0.2 diff --git a/modules/nf-core/deeparg/predict/main.nf b/modules/nf-core/deeparg/predict/main.nf index 11318476..17a3f1c1 100644 --- a/modules/nf-core/deeparg/predict/main.nf +++ b/modules/nf-core/deeparg/predict/main.nf @@ -2,7 +2,7 @@ process DEEPARG_PREDICT { tag "$meta.id" label 'process_single' - conda "bioconda::deeparg=1.0.2" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/deeparg:1.0.2--pyhdfd78af_1' : 'biocontainers/deeparg:1.0.2--pyhdfd78af_1' }" diff --git a/modules/nf-core/deeparg/predict/meta.yml b/modules/nf-core/deeparg/predict/meta.yml index fa50c70e..613da293 100644 --- a/modules/nf-core/deeparg/predict/meta.yml +++ b/modules/nf-core/deeparg/predict/meta.yml @@ -17,7 +17,6 @@ tools: tool_dev_url: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/ doi: "10.1186/s40168-018-0401-z" licence: ["MIT"] - input: - meta: type: map @@ -36,7 +35,6 @@ input: type: directory description: Path to a directory containing the deepARG pre-built models pattern: "*/" - output: - meta: type: map @@ -63,6 +61,7 @@ output: type: file description: Table containing sequences with an ARG-like probability of less than specified thresholds, and requires manual inspection pattern: "*.mapping.potential.ARG" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/deepbgc/download/environment.yml b/modules/nf-core/deepbgc/download/environment.yml new file mode 100644 index 00000000..8cf40456 --- /dev/null +++ b/modules/nf-core/deepbgc/download/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::deepbgc=0.1.30 diff --git a/modules/nf-core/deepbgc/download/main.nf b/modules/nf-core/deepbgc/download/main.nf index e4f0d503..56542639 100644 --- a/modules/nf-core/deepbgc/download/main.nf +++ b/modules/nf-core/deepbgc/download/main.nf @@ -1,7 +1,7 @@ process DEEPBGC_DOWNLOAD { label 'process_single' - conda "bioconda::deepbgc=0.1.30" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.30--pyhb7b1952_1': 'biocontainers/deepbgc:0.1.30--pyhb7b1952_1' }" diff --git a/modules/nf-core/deepbgc/download/meta.yml b/modules/nf-core/deepbgc/download/meta.yml index c2d74aa6..51476203 100644 --- a/modules/nf-core/deepbgc/download/meta.yml +++ b/modules/nf-core/deepbgc/download/meta.yml @@ -19,7 +19,6 @@ tools: tool_dev_url: "https://github.com/Merck/deepbgc" doi: "10.1093/nar/gkz654" licence: "['MIT']" - output: - versions: type: file @@ -29,6 +28,7 @@ output: type: directory description: Contains reference database files pattern: "deepbgc_db" - authors: - "@louperelo" +maintainers: + - "@louperelo" diff --git a/modules/nf-core/deepbgc/pipeline/environment.yml b/modules/nf-core/deepbgc/pipeline/environment.yml new file mode 100644 index 00000000..8cf40456 --- /dev/null +++ b/modules/nf-core/deepbgc/pipeline/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::deepbgc=0.1.30 diff --git a/modules/nf-core/deepbgc/pipeline/main.nf b/modules/nf-core/deepbgc/pipeline/main.nf index e3aefba8..e3544b34 100644 --- a/modules/nf-core/deepbgc/pipeline/main.nf +++ b/modules/nf-core/deepbgc/pipeline/main.nf @@ -2,7 +2,7 @@ process DEEPBGC_PIPELINE { tag "$meta.id" label 'process_single' - conda "bioconda::deepbgc=0.1.30" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.30--pyhb7b1952_1': 'biocontainers/deepbgc:0.1.30--pyhb7b1952_1' }" diff --git a/modules/nf-core/deepbgc/pipeline/meta.yml b/modules/nf-core/deepbgc/pipeline/meta.yml index fb388661..20f3a6f8 100644 --- a/modules/nf-core/deepbgc/pipeline/meta.yml +++ b/modules/nf-core/deepbgc/pipeline/meta.yml @@ -17,7 +17,6 @@ tools: tool_dev_url: "https://github.com/Merck/deepbgc" doi: "10.1093/nar/gkz654" licence: "['MIT']" - input: - meta: type: map @@ -28,7 +27,6 @@ input: type: file description: FASTA/GenBank/Pfam CSV file pattern: "*.{fasta,fa,fna,gbk,csv}" - output: - meta: type: map @@ -83,7 +81,9 @@ output: type: file description: BGC detection scores of each Pfam domain in genomic order pattern: "*.{score.png}" - authors: - "@louperelo" - "@jfy133" +maintainers: + - "@louperelo" + - "@jfy133" diff --git a/modules/nf-core/fargene/environment.yml b/modules/nf-core/fargene/environment.yml new file mode 100644 index 00000000..eacce9bf --- /dev/null +++ b/modules/nf-core/fargene/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::fargene=0.1 diff --git a/modules/nf-core/fargene/main.nf b/modules/nf-core/fargene/main.nf index b0f6c183..b2feb86a 100644 --- a/modules/nf-core/fargene/main.nf +++ b/modules/nf-core/fargene/main.nf @@ -3,7 +3,7 @@ process FARGENE { label 'process_low' // WARN: Version information not provided by tool on CLI. Please update version string below when bumping container versions. - conda "bioconda::fargene=0.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/fargene:0.1--py27h21c881e_4' : 'biocontainers/fargene:0.1--py27h21c881e_4' }" diff --git a/modules/nf-core/fargene/meta.yml b/modules/nf-core/fargene/meta.yml index fffc88c1..8f1540b1 100644 --- a/modules/nf-core/fargene/meta.yml +++ b/modules/nf-core/fargene/meta.yml @@ -12,9 +12,7 @@ tools: homepage: https://github.com/fannyhb/fargene documentation: https://github.com/fannyhb/fargene tool_dev_url: https://github.com/fannyhb/fargene - licence: ["MIT"] - input: - meta: type: map @@ -28,7 +26,6 @@ input: - hmm_model: type: string description: name of custom hidden markov model to be used [pre-defined class_a, class_b_1_2, class_b_3, class_c, class_d_1, class_d_2, qnr, tet_efflux, tet_rpg, tet_enzyme] - output: - meta: type: map @@ -95,6 +92,7 @@ output: type: file description: The from FASTQ to FASTA converted input files and their translated input sequences. Are only saved if option --store-peptides is used. pattern: "*.{fasta}" - authors: - "@louperelo" +maintainers: + - "@louperelo" diff --git a/modules/nf-core/gecco/run/environment.yml b/modules/nf-core/gecco/run/environment.yml new file mode 100644 index 00000000..83581278 --- /dev/null +++ b/modules/nf-core/gecco/run/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::gecco=0.9.8 diff --git a/modules/nf-core/gecco/run/main.nf b/modules/nf-core/gecco/run/main.nf index 711fb965..a23aa02d 100644 --- a/modules/nf-core/gecco/run/main.nf +++ b/modules/nf-core/gecco/run/main.nf @@ -2,7 +2,7 @@ process GECCO_RUN { tag "$meta.id" label 'process_low' - conda "bioconda::gecco=0.9.8" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/gecco:0.9.8--pyhdfd78af_0': 'biocontainers/gecco:0.9.8--pyhdfd78af_0' }" diff --git a/modules/nf-core/gecco/run/meta.yml b/modules/nf-core/gecco/run/meta.yml index 5450f967..7bb274d1 100644 --- a/modules/nf-core/gecco/run/meta.yml +++ b/modules/nf-core/gecco/run/meta.yml @@ -13,7 +13,6 @@ tools: tool_dev_url: "https://github.com/zellerlab/GECCO" doi: "10.1101/2021.05.03.442509" licence: "['GPL v3']" - input: - meta: type: map @@ -31,7 +30,6 @@ input: - model_dir: type: directory description: Path to an alternative CRF (Conditional Random Fields) module to use - output: - meta: type: map @@ -62,6 +60,7 @@ output: type: file description: AntiSMASH v6 sideload JSON file (if --antismash-sideload) supplied. Will not be generated if no hits are found. pattern: "*.gbk" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml new file mode 100644 index 00000000..222b301f --- /dev/null +++ b/modules/nf-core/gunzip/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - conda-forge::sed=4.7 diff --git a/modules/nf-core/gunzip/main.nf b/modules/nf-core/gunzip/main.nf index 73bf08cd..468a6f28 100644 --- a/modules/nf-core/gunzip/main.nf +++ b/modules/nf-core/gunzip/main.nf @@ -2,7 +2,7 @@ process GUNZIP { tag "$archive" label 'process_single' - conda "conda-forge::sed=4.7" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : 'nf-core/ubuntu:20.04' }" diff --git a/modules/nf-core/gunzip/meta.yml b/modules/nf-core/gunzip/meta.yml index 4cdcdf4c..231034f2 100644 --- a/modules/nf-core/gunzip/meta.yml +++ b/modules/nf-core/gunzip/meta.yml @@ -33,3 +33,7 @@ authors: - "@joseespinosa" - "@drpatelh" - "@jfy133" +maintainers: + - "@joseespinosa" + - "@drpatelh" + - "@jfy133" diff --git a/modules/nf-core/hamronization/abricate/environment.yml b/modules/nf-core/hamronization/abricate/environment.yml new file mode 100644 index 00000000..0a083ec3 --- /dev/null +++ b/modules/nf-core/hamronization/abricate/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hamronization=1.1.1 diff --git a/modules/nf-core/hamronization/abricate/main.nf b/modules/nf-core/hamronization/abricate/main.nf index b73e04be..3c54b5bb 100644 --- a/modules/nf-core/hamronization/abricate/main.nf +++ b/modules/nf-core/hamronization/abricate/main.nf @@ -2,7 +2,7 @@ process HAMRONIZATION_ABRICATE { tag "$meta.id" label 'process_single' - conda "bioconda::hamronization=1.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/hamronization/abricate/meta.yml b/modules/nf-core/hamronization/abricate/meta.yml index c9489525..40606f6f 100644 --- a/modules/nf-core/hamronization/abricate/meta.yml +++ b/modules/nf-core/hamronization/abricate/meta.yml @@ -11,9 +11,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" - input: - meta: type: map @@ -36,7 +34,6 @@ input: type: value description: Database version of ABRicate used pattern: "[0-9][0-9][0-9][0-9]-[A-Z][a-z][a-z]-[0-9][0-9]" - output: - meta: type: map @@ -55,6 +52,7 @@ output: type: file description: hAMRonised report in TSV format pattern: "*.json" - authors: - "@jasmezz" +maintainers: + - "@jasmezz" diff --git a/modules/nf-core/hamronization/amrfinderplus/environment.yml b/modules/nf-core/hamronization/amrfinderplus/environment.yml new file mode 100644 index 00000000..0a083ec3 --- /dev/null +++ b/modules/nf-core/hamronization/amrfinderplus/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hamronization=1.1.1 diff --git a/modules/nf-core/hamronization/amrfinderplus/main.nf b/modules/nf-core/hamronization/amrfinderplus/main.nf index 6f4cda34..1b8e3c1a 100644 --- a/modules/nf-core/hamronization/amrfinderplus/main.nf +++ b/modules/nf-core/hamronization/amrfinderplus/main.nf @@ -2,7 +2,7 @@ process HAMRONIZATION_AMRFINDERPLUS { tag "$meta.id" label 'process_single' - conda "bioconda::hamronization=1.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/hamronization/amrfinderplus/meta.yml b/modules/nf-core/hamronization/amrfinderplus/meta.yml index 4ac82637..4790047e 100644 --- a/modules/nf-core/hamronization/amrfinderplus/meta.yml +++ b/modules/nf-core/hamronization/amrfinderplus/meta.yml @@ -14,7 +14,6 @@ tools: documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" licence: "['GNU Lesser General Public v3 (LGPL v3)']" - input: - meta: type: map @@ -37,7 +36,6 @@ input: type: value description: Database version of ncbi_AMRfinder used pattern: "[0-9]-[0-9]-[0-9].[0-9]" - output: - meta: type: map @@ -56,6 +54,7 @@ output: type: file description: hAMRonised report in TSV format pattern: "*.tsv" - authors: - "@louperelo" +maintainers: + - "@louperelo" diff --git a/modules/nf-core/hamronization/deeparg/environment.yml b/modules/nf-core/hamronization/deeparg/environment.yml new file mode 100644 index 00000000..0a083ec3 --- /dev/null +++ b/modules/nf-core/hamronization/deeparg/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hamronization=1.1.1 diff --git a/modules/nf-core/hamronization/deeparg/main.nf b/modules/nf-core/hamronization/deeparg/main.nf index 193b1ae1..d0542a65 100644 --- a/modules/nf-core/hamronization/deeparg/main.nf +++ b/modules/nf-core/hamronization/deeparg/main.nf @@ -2,7 +2,7 @@ process HAMRONIZATION_DEEPARG { tag "$meta.id" label 'process_single' - conda "bioconda::hamronization=1.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/hamronization/deeparg/meta.yml b/modules/nf-core/hamronization/deeparg/meta.yml index 34771a9b..46f8174b 100644 --- a/modules/nf-core/hamronization/deeparg/meta.yml +++ b/modules/nf-core/hamronization/deeparg/meta.yml @@ -11,9 +11,7 @@ tools: homepage: https://github.com/pha4ge/hAMRonization/ documentation: https://github.com/pha4ge/hAMRonization/ tool_dev_url: https://github.com/pha4ge/hAMRonization - licence: ["GNU Lesser General Public v3 (LGPL v3)"] - input: - meta: type: map @@ -36,7 +34,6 @@ input: type: value description: Database version of DeepARG used pattern: "[0-9]" - output: - meta: type: map @@ -55,6 +52,7 @@ output: type: file description: hAMRonised report in TSV format pattern: "*.json" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/hamronization/fargene/environment.yml b/modules/nf-core/hamronization/fargene/environment.yml new file mode 100644 index 00000000..0a083ec3 --- /dev/null +++ b/modules/nf-core/hamronization/fargene/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hamronization=1.1.1 diff --git a/modules/nf-core/hamronization/fargene/main.nf b/modules/nf-core/hamronization/fargene/main.nf index 79ebcc99..9f3de802 100644 --- a/modules/nf-core/hamronization/fargene/main.nf +++ b/modules/nf-core/hamronization/fargene/main.nf @@ -2,7 +2,7 @@ process HAMRONIZATION_FARGENE { tag "$meta.id" label 'process_single' - conda "bioconda::hamronization=1.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/hamronization/fargene/meta.yml b/modules/nf-core/hamronization/fargene/meta.yml index 08b2efb0..8bc16e36 100644 --- a/modules/nf-core/hamronization/fargene/meta.yml +++ b/modules/nf-core/hamronization/fargene/meta.yml @@ -13,9 +13,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" - input: - meta: type: map @@ -38,7 +36,6 @@ input: type: value description: Database version of fARGene used pattern: "[0-9].[0-9].[0-9]" - output: - meta: type: map @@ -57,6 +54,7 @@ output: type: file description: hAMRonised report in TSV format pattern: "*.json" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/hamronization/rgi/environment.yml b/modules/nf-core/hamronization/rgi/environment.yml new file mode 100644 index 00000000..0a083ec3 --- /dev/null +++ b/modules/nf-core/hamronization/rgi/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hamronization=1.1.1 diff --git a/modules/nf-core/hamronization/rgi/main.nf b/modules/nf-core/hamronization/rgi/main.nf index bb550ee6..c9bfbeaa 100644 --- a/modules/nf-core/hamronization/rgi/main.nf +++ b/modules/nf-core/hamronization/rgi/main.nf @@ -2,7 +2,7 @@ process HAMRONIZATION_RGI { tag "$meta.id" label 'process_single' - conda "bioconda::hamronization=1.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/hamronization/rgi/meta.yml b/modules/nf-core/hamronization/rgi/meta.yml index b0f88eb2..5af86056 100644 --- a/modules/nf-core/hamronization/rgi/meta.yml +++ b/modules/nf-core/hamronization/rgi/meta.yml @@ -13,9 +13,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" - input: - meta: type: map @@ -38,7 +36,6 @@ input: type: value description: Database version of DeepARG used pattern: "[0-9].[0-9].[0-9]" - output: - meta: type: map @@ -57,6 +54,7 @@ output: type: file description: hAMRonised report in TSV format pattern: "*.json" - authors: - "@louperelo" +maintainers: + - "@louperelo" diff --git a/modules/nf-core/hamronization/summarize/environment.yml b/modules/nf-core/hamronization/summarize/environment.yml new file mode 100644 index 00000000..0a083ec3 --- /dev/null +++ b/modules/nf-core/hamronization/summarize/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hamronization=1.1.1 diff --git a/modules/nf-core/hamronization/summarize/main.nf b/modules/nf-core/hamronization/summarize/main.nf index fc58b720..8d2310f4 100644 --- a/modules/nf-core/hamronization/summarize/main.nf +++ b/modules/nf-core/hamronization/summarize/main.nf @@ -1,7 +1,7 @@ process HAMRONIZATION_SUMMARIZE { label 'process_single' - conda "bioconda::hamronization=1.1.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" diff --git a/modules/nf-core/hamronization/summarize/meta.yml b/modules/nf-core/hamronization/summarize/meta.yml index 0e2a4c76..24ecff8e 100644 --- a/modules/nf-core/hamronization/summarize/meta.yml +++ b/modules/nf-core/hamronization/summarize/meta.yml @@ -10,9 +10,7 @@ tools: homepage: https://github.com/pha4ge/hAMRonization/ documentation: https://github.com/pha4ge/hAMRonization/ tool_dev_url: https://github.com/pha4ge/hAMRonization - licence: ["GNU Lesser General Public v3 (LGPL v3)"] - input: - reports: type: file @@ -22,7 +20,6 @@ input: type: value description: Type of final combined report file to be produced pattern: "tsv|json|interactive" - output: - versions: type: file @@ -40,6 +37,7 @@ output: type: file description: hAMRonised summary in HTML format pattern: "*.html" - authors: - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/hmmer/hmmsearch/environment.yml b/modules/nf-core/hmmer/hmmsearch/environment.yml new file mode 100644 index 00000000..e4787ce5 --- /dev/null +++ b/modules/nf-core/hmmer/hmmsearch/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::hmmer=3.3.2 diff --git a/modules/nf-core/hmmer/hmmsearch/main.nf b/modules/nf-core/hmmer/hmmsearch/main.nf index d40292d6..ad3117c8 100644 --- a/modules/nf-core/hmmer/hmmsearch/main.nf +++ b/modules/nf-core/hmmer/hmmsearch/main.nf @@ -2,7 +2,7 @@ process HMMER_HMMSEARCH { tag "$meta.id" label 'process_medium' - conda "bioconda::hmmer=3.3.2" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/hmmer:3.3.2--h1b792b2_1' : 'biocontainers/hmmer:3.3.2--h1b792b2_1' }" diff --git a/modules/nf-core/hmmer/hmmsearch/meta.yml b/modules/nf-core/hmmer/hmmsearch/meta.yml index 3f4459ba..a0c39761 100644 --- a/modules/nf-core/hmmer/hmmsearch/meta.yml +++ b/modules/nf-core/hmmer/hmmsearch/meta.yml @@ -13,7 +13,6 @@ tools: tool_dev_url: https://github.com/EddyRivasLab/hmmer doi: "10.1371/journal.pcbi.1002195" licence: ["BSD"] - input: - meta: type: map @@ -37,7 +36,6 @@ input: - write_domain: type: val description: Flag to write optional per domain summary. Specify with 'true' to output - output: - meta: type: map @@ -64,6 +62,7 @@ output: type: file description: Optional tabular (space-delimited) summary of per-domain output pattern: "*.{domtbl.gz}" - authors: - "@Midnighter" +maintainers: + - "@Midnighter" diff --git a/modules/nf-core/macrel/contigs/environment.yml b/modules/nf-core/macrel/contigs/environment.yml new file mode 100644 index 00000000..20d2762d --- /dev/null +++ b/modules/nf-core/macrel/contigs/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::macrel=1.2.0 diff --git a/modules/nf-core/macrel/contigs/main.nf b/modules/nf-core/macrel/contigs/main.nf index df71bdea..6b62a868 100644 --- a/modules/nf-core/macrel/contigs/main.nf +++ b/modules/nf-core/macrel/contigs/main.nf @@ -2,7 +2,7 @@ process MACREL_CONTIGS { tag "$meta.id" label 'process_medium' - conda "bioconda::macrel=1.2.0" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/macrel:1.2.0--pyh5e36f6f_0': 'biocontainers/macrel:1.2.0--pyh5e36f6f_0' }" diff --git a/modules/nf-core/macrel/contigs/meta.yml b/modules/nf-core/macrel/contigs/meta.yml index 25473470..ba0b0e6f 100644 --- a/modules/nf-core/macrel/contigs/meta.yml +++ b/modules/nf-core/macrel/contigs/meta.yml @@ -14,7 +14,6 @@ tools: tool_dev_url: https://github.com/BigDataBiology/macrel doi: "10.7717/peerj.10555" licence: ["MIT"] - input: - meta: type: map @@ -25,7 +24,6 @@ input: type: file description: A fasta file with nucleotide sequences. pattern: "*.{fasta,fa,fna,fasta.gz,fa.gz,fna.gz}" - output: - meta: type: map @@ -56,6 +54,7 @@ output: type: file description: A log file containing the information pertaining to the run. pattern: "*_log.txt" - authors: - "@darcy220606" +maintainers: + - "@darcy220606" diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml new file mode 100644 index 00000000..9d0e6b20 --- /dev/null +++ b/modules/nf-core/multiqc/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::multiqc=1.17 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 65d7dd0d..2bbc3983 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -1,10 +1,10 @@ process MULTIQC { label 'process_single' - conda "bioconda::multiqc=1.15" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.15--pyhdfd78af_0' : - 'biocontainers/multiqc:1.15--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : + 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index f93b5ee5..a61223ed 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -13,7 +13,6 @@ tools: homepage: https://multiqc.info/ documentation: https://multiqc.info/docs/ licence: ["GPL-3.0-or-later"] - input: - multiqc_files: type: file @@ -31,7 +30,6 @@ input: type: file description: Optional logo file for MultiQC pattern: "*.{png}" - output: - report: type: file @@ -54,3 +52,8 @@ authors: - "@bunop" - "@drpatelh" - "@jfy133" +maintainers: + - "@abhi18av" + - "@bunop" + - "@drpatelh" + - "@jfy133" diff --git a/modules/nf-core/prodigal/environment.yml b/modules/nf-core/prodigal/environment.yml new file mode 100644 index 00000000..05ca3ba0 --- /dev/null +++ b/modules/nf-core/prodigal/environment.yml @@ -0,0 +1,7 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::prodigal=2.6.3 + - conda-forge::pigz=2.6 diff --git a/modules/nf-core/prodigal/main.nf b/modules/nf-core/prodigal/main.nf index 8cf87a6d..b7df4787 100644 --- a/modules/nf-core/prodigal/main.nf +++ b/modules/nf-core/prodigal/main.nf @@ -2,7 +2,7 @@ process PRODIGAL { tag "$meta.id" label 'process_single' - conda "bioconda::prodigal=2.6.3 conda-forge::pigz=2.6" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-2e442ba7b07bfa102b9cf8fac6221263cd746ab8:57f05cfa73f769d6ed6d54144cb3aa2a6a6b17e0-0' : 'biocontainers/mulled-v2-2e442ba7b07bfa102b9cf8fac6221263cd746ab8:57f05cfa73f769d6ed6d54144cb3aa2a6a6b17e0-0' }" diff --git a/modules/nf-core/prodigal/meta.yml b/modules/nf-core/prodigal/meta.yml index 30747a90..a5d15d58 100644 --- a/modules/nf-core/prodigal/meta.yml +++ b/modules/nf-core/prodigal/meta.yml @@ -12,7 +12,6 @@ tools: tool_dev_url: https://github.com/hyattpd/Prodigal doi: "10.1186/1471-2105-11-119" licence: ["GPL v3"] - input: - meta: type: map @@ -25,7 +24,6 @@ input: - output_format: type: string description: Output format ("gbk"/"gff"/"sqn"/"sco") - output: - meta: type: map @@ -52,6 +50,7 @@ output: type: file description: gene annotations in output_format given as input pattern: "*.{output_format}" - authors: - "@grst" +maintainers: + - "@grst" diff --git a/modules/nf-core/prokka/environment.yml b/modules/nf-core/prokka/environment.yml new file mode 100644 index 00000000..b59d6c32 --- /dev/null +++ b/modules/nf-core/prokka/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::prokka=1.14.6 diff --git a/modules/nf-core/prokka/main.nf b/modules/nf-core/prokka/main.nf index 60fbe232..3ebf60bd 100644 --- a/modules/nf-core/prokka/main.nf +++ b/modules/nf-core/prokka/main.nf @@ -2,7 +2,7 @@ process PROKKA { tag "$meta.id" label 'process_low' - conda "bioconda::prokka=1.14.6" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/prokka%3A1.14.6--pl5321hdfd78af_4' : 'biocontainers/prokka:1.14.6--pl5321hdfd78af_4' }" diff --git a/modules/nf-core/prokka/meta.yml b/modules/nf-core/prokka/meta.yml index 7fc9e185..9d82ffac 100644 --- a/modules/nf-core/prokka/meta.yml +++ b/modules/nf-core/prokka/meta.yml @@ -10,7 +10,6 @@ tools: homepage: https://github.com/tseemann/prokka doi: "10.1093/bioinformatics/btu153" licence: ["GPL v2"] - input: - meta: type: map @@ -27,7 +26,6 @@ input: - prodigal_tf: type: file description: Training file to use for Prodigal (optional) - output: - meta: type: map @@ -86,6 +84,7 @@ output: type: file description: tab-separated file of all features (locus_tag,ftype,len_bp,gene,EC_number,COG,product) pattern: "*.{tsv}" - authors: - "@rpetit3" +maintainers: + - "@rpetit3" diff --git a/modules/nf-core/pyrodigal/environment.yml b/modules/nf-core/pyrodigal/environment.yml new file mode 100644 index 00000000..5675b387 --- /dev/null +++ b/modules/nf-core/pyrodigal/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::pyrodigal=2.1.0 diff --git a/modules/nf-core/pyrodigal/main.nf b/modules/nf-core/pyrodigal/main.nf index aa8e9e48..08a4d279 100644 --- a/modules/nf-core/pyrodigal/main.nf +++ b/modules/nf-core/pyrodigal/main.nf @@ -2,7 +2,7 @@ process PYRODIGAL { tag "$meta.id" label 'process_single' - conda "bioconda::pyrodigal=2.1.0" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:697b3838b186fac6a9ceec198b09d4032162a079-0': 'biocontainers/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:697b3838b186fac6a9ceec198b09d4032162a079-0' }" diff --git a/modules/nf-core/pyrodigal/meta.yml b/modules/nf-core/pyrodigal/meta.yml index 6553e3c6..969efa40 100644 --- a/modules/nf-core/pyrodigal/meta.yml +++ b/modules/nf-core/pyrodigal/meta.yml @@ -13,7 +13,6 @@ tools: tool_dev_url: "https://github.com/althonos/pyrodigal/" doi: "10.21105/joss.04296" licence: "['GPL v3']" - input: - meta: type: map @@ -24,7 +23,6 @@ input: type: file description: FASTA file pattern: "*.{fasta.gz,fa.gz,fna.gz}" - output: - meta: type: map @@ -51,6 +49,7 @@ output: type: file description: all potential genes (with scores) pattern: "*.{score.gz}" - authors: - "@louperelo" +maintainers: + - "@louperelo" diff --git a/modules/nf-core/rgi/main/environment.yml b/modules/nf-core/rgi/main/environment.yml new file mode 100644 index 00000000..0457b82b --- /dev/null +++ b/modules/nf-core/rgi/main/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::rgi=5.2.1 diff --git a/modules/nf-core/rgi/main/main.nf b/modules/nf-core/rgi/main/main.nf index 26be7734..58874e71 100644 --- a/modules/nf-core/rgi/main/main.nf +++ b/modules/nf-core/rgi/main/main.nf @@ -2,7 +2,7 @@ process RGI_MAIN { tag "$meta.id" label 'process_medium' - conda "bioconda::rgi=5.2.1" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/rgi:5.2.1--pyha8f3691_2': 'biocontainers/rgi:5.2.1--pyha8f3691_2' }" diff --git a/modules/nf-core/rgi/main/meta.yml b/modules/nf-core/rgi/main/meta.yml index 3bb7ddb5..e03bd1dc 100644 --- a/modules/nf-core/rgi/main/meta.yml +++ b/modules/nf-core/rgi/main/meta.yml @@ -12,7 +12,6 @@ tools: tool_dev_url: https://github.com/arpcard/rgi doi: "10.1093/nar/gkz935" licence: ["https://card.mcmaster.ca/about"] - input: - meta: type: map @@ -23,7 +22,6 @@ input: type: file description: Nucleotide or protein sequences in FASTA format pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,faa,faa.gz}" - output: - meta: type: map @@ -55,3 +53,6 @@ output: authors: - "@rpetit3" - "@jfy133" +maintainers: + - "@rpetit3" + - "@jfy133" diff --git a/modules/nf-core/tabix/bgzip/environment.yml b/modules/nf-core/tabix/bgzip/environment.yml new file mode 100644 index 00000000..fdd84057 --- /dev/null +++ b/modules/nf-core/tabix/bgzip/environment.yml @@ -0,0 +1,6 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::tabix=1.11 diff --git a/modules/nf-core/tabix/bgzip/main.nf b/modules/nf-core/tabix/bgzip/main.nf index 8c47d9e2..7772e9ad 100644 --- a/modules/nf-core/tabix/bgzip/main.nf +++ b/modules/nf-core/tabix/bgzip/main.nf @@ -2,7 +2,7 @@ process TABIX_BGZIP { tag "$meta.id" label 'process_single' - conda "bioconda::tabix=1.11" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/tabix:1.11--hdfd78af_0' : 'biocontainers/tabix:1.11--hdfd78af_0' }" diff --git a/modules/nf-core/tabix/bgzip/meta.yml b/modules/nf-core/tabix/bgzip/meta.yml index c3ea2107..621d49ea 100644 --- a/modules/nf-core/tabix/bgzip/meta.yml +++ b/modules/nf-core/tabix/bgzip/meta.yml @@ -45,3 +45,8 @@ authors: - "@drpatelh" - "@maxulysse" - "@nvnieuwk" +maintainers: + - "@joseespinosa" + - "@drpatelh" + - "@maxulysse" + - "@nvnieuwk" diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml new file mode 100644 index 00000000..2d52ce64 --- /dev/null +++ b/modules/nf-core/untar/environment.yml @@ -0,0 +1,8 @@ +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - conda-forge::sed=4.7 + - conda-forge::grep=3.11 + - conda-forge::tar=1.34 diff --git a/modules/nf-core/untar/main.nf b/modules/nf-core/untar/main.nf index 61461c39..8a75bb95 100644 --- a/modules/nf-core/untar/main.nf +++ b/modules/nf-core/untar/main.nf @@ -2,7 +2,7 @@ process UNTAR { tag "$archive" label 'process_single' - conda "conda-forge::sed=4.7 conda-forge::grep=3.11 conda-forge::tar=1.34" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : 'nf-core/ubuntu:20.04' }" diff --git a/modules/nf-core/untar/meta.yml b/modules/nf-core/untar/meta.yml index db241a6e..a9a2110f 100644 --- a/modules/nf-core/untar/meta.yml +++ b/modules/nf-core/untar/meta.yml @@ -39,3 +39,8 @@ authors: - "@drpatelh" - "@matthdsm" - "@jfy133" +maintainers: + - "@joseespinosa" + - "@drpatelh" + - "@matthdsm" + - "@jfy133" From 410c306f880699d425debd427afcdd11e541f5ec Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 10 Nov 2023 11:52:40 +0100 Subject: [PATCH 004/341] Update changelog --- CHANGELOG.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0bf5604e..7cdb4f80 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,10 +7,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` +- Updated all modules: introduce environment.yml files. (by @jasmezz) + ### `Fixed` ### `Dependencies` +| Tool | Previous version | New version | +| ------------- | ---------------- | ----------- | +| MultiQC | 1.15 | 1.17 | + ### `Deprecated` ## v1.1.4 - [2023-11-07] From 2a33c89d3884cdf2c1fb363f313664ad7defc641 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 10 Nov 2023 11:01:52 +0000 Subject: [PATCH 005/341] [automated] Fix linting with Prettier --- CHANGELOG.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7cdb4f80..11cf2073 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,9 +13,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Dependencies` -| Tool | Previous version | New version | -| ------------- | ---------------- | ----------- | -| MultiQC | 1.15 | 1.17 | +| Tool | Previous version | New version | +| ------- | ---------------- | ----------- | +| MultiQC | 1.15 | 1.17 | ### `Deprecated` From 953b94a10f6c5c15a0d3d1e14415a7b1f8cf119e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 10 Nov 2023 12:03:07 +0100 Subject: [PATCH 006/341] Update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7cdb4f80..e52ec1fc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,7 +7,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` -- Updated all modules: introduce environment.yml files. (by @jasmezz) +- [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) ### `Fixed` From 51a0cc84df539a70b578178a5a486c442a72cd00 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 8 Dec 2023 14:30:23 +0100 Subject: [PATCH 007/341] Update a few module versions + environment.ymls --- CHANGELOG.md | 4 +- modules.json | 68 +++++++++---------- modules/nf-core/abricate/run/environment.yml | 1 + modules/nf-core/ampcombi/environment.yml | 1 + modules/nf-core/ampir/environment.yml | 1 + .../nf-core/amplify/predict/environment.yml | 1 + modules/nf-core/amplify/predict/meta.yml | 2 +- .../nf-core/amrfinderplus/run/environment.yml | 1 + .../amrfinderplus/update/environment.yml | 1 + .../antismash/antismashlite/environment.yml | 1 + .../environment.yml | 1 + modules/nf-core/bakta/bakta/environment.yml | 1 + .../bakta/baktadbdownload/environment.yml | 1 + modules/nf-core/bioawk/environment.yml | 1 + .../dumpsoftwareversions/environment.yml | 1 + .../custom/dumpsoftwareversions/meta.yml | 2 +- .../deeparg/downloaddata/environment.yml | 3 +- modules/nf-core/deeparg/downloaddata/main.nf | 11 ++- modules/nf-core/deeparg/downloaddata/meta.yml | 6 +- .../nf-core/deeparg/predict/environment.yml | 3 +- modules/nf-core/deeparg/predict/main.nf | 14 +++- modules/nf-core/deeparg/predict/meta.yml | 6 +- .../nf-core/deepbgc/download/environment.yml | 3 +- modules/nf-core/deepbgc/download/main.nf | 4 +- modules/nf-core/deepbgc/download/meta.yml | 2 +- .../nf-core/deepbgc/pipeline/environment.yml | 3 +- modules/nf-core/deepbgc/pipeline/main.nf | 4 +- modules/nf-core/deepbgc/pipeline/meta.yml | 2 +- modules/nf-core/fargene/environment.yml | 1 + modules/nf-core/gecco/run/environment.yml | 1 + modules/nf-core/gunzip/environment.yml | 1 + .../hamronization/abricate/environment.yml | 1 + .../amrfinderplus/environment.yml | 1 + .../hamronization/deeparg/environment.yml | 1 + .../hamronization/fargene/environment.yml | 1 + .../nf-core/hamronization/rgi/environment.yml | 1 + .../hamronization/summarize/environment.yml | 1 + .../nf-core/hmmer/hmmsearch/environment.yml | 1 + .../nf-core/macrel/contigs/environment.yml | 1 + modules/nf-core/multiqc/environment.yml | 3 +- modules/nf-core/multiqc/main.nf | 6 +- modules/nf-core/multiqc/meta.yml | 4 +- modules/nf-core/prodigal/environment.yml | 1 + modules/nf-core/prokka/environment.yml | 1 + modules/nf-core/pyrodigal/environment.yml | 1 + modules/nf-core/rgi/main/environment.yml | 1 + modules/nf-core/tabix/bgzip/environment.yml | 1 + modules/nf-core/untar/environment.yml | 1 + 48 files changed, 116 insertions(+), 63 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ab5e0f34..8c0f87dc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,7 +15,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Tool | Previous version | New version | | ------- | ---------------- | ----------- | -| MultiQC | 1.15 | 1.17 | +| DeepARG | 1.0.2 | 1.0.4 | +| DeepBGC | 0.1.30 | 0.1.31 | +| MultiQC | 1.15 | 1.18 | ### `Deprecated` diff --git a/modules.json b/modules.json index bbcf1156..e4515115 100644 --- a/modules.json +++ b/modules.json @@ -7,173 +7,173 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "ampcombi": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "ampir": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "b15e8f066db9071996e83c0bec4a5d1a6e0b7b65", "installed_by": ["modules"] }, "amrfinderplus/run": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "bioawk": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"], "patch": "modules/nf-core/bioawk/bioawk.diff" }, "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "fc6caedab1c71113aa440900e5989dd1c03ec58f", + "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", "installed_by": ["modules"] }, "deeparg/downloaddata": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "5da7b7e8d3b1249942a1030c412059170b95e925", "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "5da7b7e8d3b1249942a1030c412059170b95e925", "installed_by": ["modules"] }, "deepbgc/download": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", "installed_by": ["modules"] }, "fargene": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "2506084773f9fa01b65b25058cd5a010f87395b4", "installed_by": ["modules"] }, "gecco/run": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "gunzip": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hamronization/abricate": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "hmmer/hmmsearch": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "macrel/contigs": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "4ab13872435962dadc239979554d13709e20bf29", "installed_by": ["modules"] }, "prodigal": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "prokka": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "rgi/main": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, "untar": { "branch": "master", - "git_sha": "8fc1d24c710ebe1d5de0f2447ec9439fd3d9d66a", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] } } diff --git a/modules/nf-core/abricate/run/environment.yml b/modules/nf-core/abricate/run/environment.yml index 845f27e6..4b2a1d2a 100644 --- a/modules/nf-core/abricate/run/environment.yml +++ b/modules/nf-core/abricate/run/environment.yml @@ -1,3 +1,4 @@ +name: abricate_run channels: - conda-forge - bioconda diff --git a/modules/nf-core/ampcombi/environment.yml b/modules/nf-core/ampcombi/environment.yml index 32e17786..a388a034 100644 --- a/modules/nf-core/ampcombi/environment.yml +++ b/modules/nf-core/ampcombi/environment.yml @@ -1,3 +1,4 @@ +name: ampcombi channels: - conda-forge - bioconda diff --git a/modules/nf-core/ampir/environment.yml b/modules/nf-core/ampir/environment.yml index 8e55db05..8cb475d1 100644 --- a/modules/nf-core/ampir/environment.yml +++ b/modules/nf-core/ampir/environment.yml @@ -1,3 +1,4 @@ +name: ampir channels: - conda-forge - bioconda diff --git a/modules/nf-core/amplify/predict/environment.yml b/modules/nf-core/amplify/predict/environment.yml index e674fc1a..56b0ab6d 100644 --- a/modules/nf-core/amplify/predict/environment.yml +++ b/modules/nf-core/amplify/predict/environment.yml @@ -1,3 +1,4 @@ +name: amplify_predict channels: - conda-forge - bioconda diff --git a/modules/nf-core/amplify/predict/meta.yml b/modules/nf-core/amplify/predict/meta.yml index e6658aa9..5ef93c83 100644 --- a/modules/nf-core/amplify/predict/meta.yml +++ b/modules/nf-core/amplify/predict/meta.yml @@ -12,7 +12,7 @@ tools: documentation: "https://github.com/bcgsc/AMPlify" tool_dev_url: "https://github.com/bcgsc/AMPlify" doi: "10.1186/s12864-022-08310-4" - licence: "['GPL v3']" + licence: ["GPL v3"] input: - meta: type: map diff --git a/modules/nf-core/amrfinderplus/run/environment.yml b/modules/nf-core/amrfinderplus/run/environment.yml index ee19ed01..b5e3b4fc 100644 --- a/modules/nf-core/amrfinderplus/run/environment.yml +++ b/modules/nf-core/amrfinderplus/run/environment.yml @@ -1,3 +1,4 @@ +name: amrfinderplus_run channels: - conda-forge - bioconda diff --git a/modules/nf-core/amrfinderplus/update/environment.yml b/modules/nf-core/amrfinderplus/update/environment.yml index ee19ed01..37001845 100644 --- a/modules/nf-core/amrfinderplus/update/environment.yml +++ b/modules/nf-core/amrfinderplus/update/environment.yml @@ -1,3 +1,4 @@ +name: amrfinderplus_update channels: - conda-forge - bioconda diff --git a/modules/nf-core/antismash/antismashlite/environment.yml b/modules/nf-core/antismash/antismashlite/environment.yml index ced2ff17..76de944b 100644 --- a/modules/nf-core/antismash/antismashlite/environment.yml +++ b/modules/nf-core/antismash/antismashlite/environment.yml @@ -1,3 +1,4 @@ +name: antismash_antismashlite channels: - conda-forge - bioconda diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml index ced2ff17..e6288d56 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml @@ -1,3 +1,4 @@ +name: antismash_antismashlitedownloaddatabases channels: - conda-forge - bioconda diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml index 102348df..07a11d86 100644 --- a/modules/nf-core/bakta/bakta/environment.yml +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -1,3 +1,4 @@ +name: bakta_bakta channels: - conda-forge - bioconda diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index 102348df..08136465 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -1,3 +1,4 @@ +name: bakta_baktadbdownload channels: - conda-forge - bioconda diff --git a/modules/nf-core/bioawk/environment.yml b/modules/nf-core/bioawk/environment.yml index 33315d10..5fdfd417 100644 --- a/modules/nf-core/bioawk/environment.yml +++ b/modules/nf-core/bioawk/environment.yml @@ -1,3 +1,4 @@ +name: bioawk channels: - conda-forge - bioconda diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml index 9d0e6b20..f0c63f69 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/environment.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -1,3 +1,4 @@ +name: custom_dumpsoftwareversions channels: - conda-forge - bioconda diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml index 9414c32d..5f15a5fd 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/meta.yml @@ -1,4 +1,4 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: custom_dumpsoftwareversions description: Custom module used to dump software versions within the nf-core pipeline template keywords: diff --git a/modules/nf-core/deeparg/downloaddata/environment.yml b/modules/nf-core/deeparg/downloaddata/environment.yml index 5df51cdb..87435be5 100644 --- a/modules/nf-core/deeparg/downloaddata/environment.yml +++ b/modules/nf-core/deeparg/downloaddata/environment.yml @@ -1,6 +1,7 @@ +name: deeparg_downloaddata channels: - conda-forge - bioconda - defaults dependencies: - - bioconda::deeparg=1.0.2 + - bioconda::deeparg=1.0.4 diff --git a/modules/nf-core/deeparg/downloaddata/main.nf b/modules/nf-core/deeparg/downloaddata/main.nf index ea0aa30a..0bc7a74a 100644 --- a/modules/nf-core/deeparg/downloaddata/main.nf +++ b/modules/nf-core/deeparg/downloaddata/main.nf @@ -3,8 +3,8 @@ process DEEPARG_DOWNLOADDATA { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deeparg:1.0.2--pyhdfd78af_1' : - 'biocontainers/deeparg:1.0.2--pyhdfd78af_1' }" + 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' : + 'biocontainers/deeparg:1.0.4--pyhdfd78af_0' }" /* We have to force singularity to run with -B to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). Original report: https://github.com/nf-core/funcscan/issues/23 @@ -25,6 +25,13 @@ process DEEPARG_DOWNLOADDATA { def args = task.ext.args ?: '' def VERSION='1.0.2' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ + + # Theano needs a writable space and uses the home directory by default, + # but the latter is not always writable, for instance when Singularity + # is run in --no-home mode + mkdir -p theano + export THEANO_FLAGS="base_compiledir=\$PWD/theano" + deeparg \\ download_data \\ $args \\ diff --git a/modules/nf-core/deeparg/downloaddata/meta.yml b/modules/nf-core/deeparg/downloaddata/meta.yml index 2d8a3de6..65fb3903 100644 --- a/modules/nf-core/deeparg/downloaddata/meta.yml +++ b/modules/nf-core/deeparg/downloaddata/meta.yml @@ -10,9 +10,9 @@ keywords: tools: - deeparg: description: A deep learning based approach to predict Antibiotic Resistance Genes (ARGs) from metagenomes - homepage: https://bench.cs.vt.edu/deeparg - documentation: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/ - tool_dev_url: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/ + homepage: https://github.com/gaarangoa/deeparg + documentation: https://github.com/gaarangoa/deeparg + tool_dev_url: https://github.com/gaarangoa/deeparg doi: "10.1186/s40168-018-0401-z" licence: ["MIT"] # No input required for download module. diff --git a/modules/nf-core/deeparg/predict/environment.yml b/modules/nf-core/deeparg/predict/environment.yml index 5df51cdb..aa686701 100644 --- a/modules/nf-core/deeparg/predict/environment.yml +++ b/modules/nf-core/deeparg/predict/environment.yml @@ -1,6 +1,7 @@ +name: deeparg_predict channels: - conda-forge - bioconda - defaults dependencies: - - bioconda::deeparg=1.0.2 + - bioconda::deeparg=1.0.4 diff --git a/modules/nf-core/deeparg/predict/main.nf b/modules/nf-core/deeparg/predict/main.nf index 17a3f1c1..895b8e4e 100644 --- a/modules/nf-core/deeparg/predict/main.nf +++ b/modules/nf-core/deeparg/predict/main.nf @@ -4,8 +4,8 @@ process DEEPARG_PREDICT { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deeparg:1.0.2--pyhdfd78af_1' : - 'biocontainers/deeparg:1.0.2--pyhdfd78af_1' }" + 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' : + 'biocontainers/deeparg:1.0.4--pyhdfd78af_0' }" /* We have to force singularity to run with -B to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). Original report: https://github.com/nf-core/funcscan/issues/23 @@ -31,12 +31,20 @@ process DEEPARG_PREDICT { def prefix = task.ext.prefix ?: "${meta.id}" def VERSION='1.0.2' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ + DATABASE=`find -L $db -type d -name "database" | sed 's/database//'` + + # Theano needs a writable space and uses the home directory by default, + # but the latter is not always writable, for instance when Singularity + # is run in --no-home mode + mkdir -p theano + export THEANO_FLAGS="base_compiledir=\$PWD/theano" + deeparg \\ predict \\ $args \\ -i $fasta \\ -o ${prefix} \\ - -d $db \\ + -d \$DATABASE \\ --model $model cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/deeparg/predict/meta.yml b/modules/nf-core/deeparg/predict/meta.yml index 613da293..d62c2c5f 100644 --- a/modules/nf-core/deeparg/predict/meta.yml +++ b/modules/nf-core/deeparg/predict/meta.yml @@ -12,9 +12,9 @@ keywords: tools: - deeparg: description: A deep learning based approach to predict Antibiotic Resistance Genes (ARGs) from metagenomes - homepage: https://bench.cs.vt.edu/deeparg - documentation: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/ - tool_dev_url: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/ + homepage: https://github.com/gaarangoa/deeparg + documentation: https://github.com/gaarangoa/deeparg + tool_dev_url: https://github.com/gaarangoa/deeparg doi: "10.1186/s40168-018-0401-z" licence: ["MIT"] input: diff --git a/modules/nf-core/deepbgc/download/environment.yml b/modules/nf-core/deepbgc/download/environment.yml index 8cf40456..84d467f0 100644 --- a/modules/nf-core/deepbgc/download/environment.yml +++ b/modules/nf-core/deepbgc/download/environment.yml @@ -1,6 +1,7 @@ +name: deepbgc_download channels: - conda-forge - bioconda - defaults dependencies: - - bioconda::deepbgc=0.1.30 + - bioconda::deepbgc=0.1.31 diff --git a/modules/nf-core/deepbgc/download/main.nf b/modules/nf-core/deepbgc/download/main.nf index 56542639..b141142c 100644 --- a/modules/nf-core/deepbgc/download/main.nf +++ b/modules/nf-core/deepbgc/download/main.nf @@ -3,8 +3,8 @@ process DEEPBGC_DOWNLOAD { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.30--pyhb7b1952_1': - 'biocontainers/deepbgc:0.1.30--pyhb7b1952_1' }" + 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.31--pyhca03a8a_0': + 'biocontainers/deepbgc:0.1.31--pyhca03a8a_0' }" output: path "deepbgc_db/" , emit: db diff --git a/modules/nf-core/deepbgc/download/meta.yml b/modules/nf-core/deepbgc/download/meta.yml index 51476203..6444dd41 100644 --- a/modules/nf-core/deepbgc/download/meta.yml +++ b/modules/nf-core/deepbgc/download/meta.yml @@ -18,7 +18,7 @@ tools: documentation: "https://github.com/Merck/deepbgc" tool_dev_url: "https://github.com/Merck/deepbgc" doi: "10.1093/nar/gkz654" - licence: "['MIT']" + licence: ["MIT"] output: - versions: type: file diff --git a/modules/nf-core/deepbgc/pipeline/environment.yml b/modules/nf-core/deepbgc/pipeline/environment.yml index 8cf40456..fe0087a2 100644 --- a/modules/nf-core/deepbgc/pipeline/environment.yml +++ b/modules/nf-core/deepbgc/pipeline/environment.yml @@ -1,6 +1,7 @@ +name: deepbgc_pipeline channels: - conda-forge - bioconda - defaults dependencies: - - bioconda::deepbgc=0.1.30 + - bioconda::deepbgc=0.1.31 diff --git a/modules/nf-core/deepbgc/pipeline/main.nf b/modules/nf-core/deepbgc/pipeline/main.nf index e3544b34..9cc22708 100644 --- a/modules/nf-core/deepbgc/pipeline/main.nf +++ b/modules/nf-core/deepbgc/pipeline/main.nf @@ -4,8 +4,8 @@ process DEEPBGC_PIPELINE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.30--pyhb7b1952_1': - 'biocontainers/deepbgc:0.1.30--pyhb7b1952_1' }" + 'https://depot.galaxyproject.org/singularity/deepbgc:0.1.31--pyhca03a8a_0': + 'biocontainers/deepbgc:0.1.31--pyhca03a8a_0' }" input: tuple val(meta), path(genome) diff --git a/modules/nf-core/deepbgc/pipeline/meta.yml b/modules/nf-core/deepbgc/pipeline/meta.yml index 20f3a6f8..6c29cebc 100644 --- a/modules/nf-core/deepbgc/pipeline/meta.yml +++ b/modules/nf-core/deepbgc/pipeline/meta.yml @@ -16,7 +16,7 @@ tools: documentation: "https://github.com/Merck/deepbgc" tool_dev_url: "https://github.com/Merck/deepbgc" doi: "10.1093/nar/gkz654" - licence: "['MIT']" + licence: ["MIT"] input: - meta: type: map diff --git a/modules/nf-core/fargene/environment.yml b/modules/nf-core/fargene/environment.yml index eacce9bf..56629ff4 100644 --- a/modules/nf-core/fargene/environment.yml +++ b/modules/nf-core/fargene/environment.yml @@ -1,3 +1,4 @@ +name: fargene channels: - conda-forge - bioconda diff --git a/modules/nf-core/gecco/run/environment.yml b/modules/nf-core/gecco/run/environment.yml index 83581278..b4b8355b 100644 --- a/modules/nf-core/gecco/run/environment.yml +++ b/modules/nf-core/gecco/run/environment.yml @@ -1,3 +1,4 @@ +name: gecco_run channels: - conda-forge - bioconda diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml index 222b301f..25910b34 100644 --- a/modules/nf-core/gunzip/environment.yml +++ b/modules/nf-core/gunzip/environment.yml @@ -1,3 +1,4 @@ +name: gunzip channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/abricate/environment.yml b/modules/nf-core/hamronization/abricate/environment.yml index 0a083ec3..0d7c0e66 100644 --- a/modules/nf-core/hamronization/abricate/environment.yml +++ b/modules/nf-core/hamronization/abricate/environment.yml @@ -1,3 +1,4 @@ +name: hamronization_abricate channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/amrfinderplus/environment.yml b/modules/nf-core/hamronization/amrfinderplus/environment.yml index 0a083ec3..c462be8e 100644 --- a/modules/nf-core/hamronization/amrfinderplus/environment.yml +++ b/modules/nf-core/hamronization/amrfinderplus/environment.yml @@ -1,3 +1,4 @@ +name: hamronization_amrfinderplus channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/deeparg/environment.yml b/modules/nf-core/hamronization/deeparg/environment.yml index 0a083ec3..86f99233 100644 --- a/modules/nf-core/hamronization/deeparg/environment.yml +++ b/modules/nf-core/hamronization/deeparg/environment.yml @@ -1,3 +1,4 @@ +name: hamronization_deeparg channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/fargene/environment.yml b/modules/nf-core/hamronization/fargene/environment.yml index 0a083ec3..4f5a7557 100644 --- a/modules/nf-core/hamronization/fargene/environment.yml +++ b/modules/nf-core/hamronization/fargene/environment.yml @@ -1,3 +1,4 @@ +name: hamronization_fargene channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/rgi/environment.yml b/modules/nf-core/hamronization/rgi/environment.yml index 0a083ec3..6fa71205 100644 --- a/modules/nf-core/hamronization/rgi/environment.yml +++ b/modules/nf-core/hamronization/rgi/environment.yml @@ -1,3 +1,4 @@ +name: hamronization_rgi channels: - conda-forge - bioconda diff --git a/modules/nf-core/hamronization/summarize/environment.yml b/modules/nf-core/hamronization/summarize/environment.yml index 0a083ec3..0f8f05d3 100644 --- a/modules/nf-core/hamronization/summarize/environment.yml +++ b/modules/nf-core/hamronization/summarize/environment.yml @@ -1,3 +1,4 @@ +name: hamronization_summarize channels: - conda-forge - bioconda diff --git a/modules/nf-core/hmmer/hmmsearch/environment.yml b/modules/nf-core/hmmer/hmmsearch/environment.yml index e4787ce5..89978984 100644 --- a/modules/nf-core/hmmer/hmmsearch/environment.yml +++ b/modules/nf-core/hmmer/hmmsearch/environment.yml @@ -1,3 +1,4 @@ +name: hmmer_hmmsearch channels: - conda-forge - bioconda diff --git a/modules/nf-core/macrel/contigs/environment.yml b/modules/nf-core/macrel/contigs/environment.yml index 20d2762d..e6c11226 100644 --- a/modules/nf-core/macrel/contigs/environment.yml +++ b/modules/nf-core/macrel/contigs/environment.yml @@ -1,3 +1,4 @@ +name: macrel_contigs channels: - conda-forge - bioconda diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 9d0e6b20..bc0bdb5b 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -1,6 +1,7 @@ +name: multiqc channels: - conda-forge - bioconda - defaults dependencies: - - bioconda::multiqc=1.17 + - bioconda::multiqc=1.18 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 2bbc3983..00cc48d2 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : - 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.18--pyhdfd78af_0' : + 'biocontainers/multiqc:1.18--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -25,12 +25,14 @@ process MULTIQC { def args = task.ext.args ?: '' def config = multiqc_config ? "--config $multiqc_config" : '' def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' + def logo = multiqc_logo ? /--cl-config 'custom_logo: "${multiqc_logo}"'/ : '' """ multiqc \\ --force \\ $args \\ $config \\ $extra_config \\ + $logo \\ . cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index a61223ed..f1aa660e 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,5 +1,5 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json -name: MultiQC +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: multiqc description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: - QC diff --git a/modules/nf-core/prodigal/environment.yml b/modules/nf-core/prodigal/environment.yml index 05ca3ba0..85746534 100644 --- a/modules/nf-core/prodigal/environment.yml +++ b/modules/nf-core/prodigal/environment.yml @@ -1,3 +1,4 @@ +name: prodigal channels: - conda-forge - bioconda diff --git a/modules/nf-core/prokka/environment.yml b/modules/nf-core/prokka/environment.yml index b59d6c32..d7c44d5a 100644 --- a/modules/nf-core/prokka/environment.yml +++ b/modules/nf-core/prokka/environment.yml @@ -1,3 +1,4 @@ +name: prokka channels: - conda-forge - bioconda diff --git a/modules/nf-core/pyrodigal/environment.yml b/modules/nf-core/pyrodigal/environment.yml index 5675b387..8d3107b9 100644 --- a/modules/nf-core/pyrodigal/environment.yml +++ b/modules/nf-core/pyrodigal/environment.yml @@ -1,3 +1,4 @@ +name: pyrodigal channels: - conda-forge - bioconda diff --git a/modules/nf-core/rgi/main/environment.yml b/modules/nf-core/rgi/main/environment.yml index 0457b82b..f4eeef95 100644 --- a/modules/nf-core/rgi/main/environment.yml +++ b/modules/nf-core/rgi/main/environment.yml @@ -1,3 +1,4 @@ +name: rgi_main channels: - conda-forge - bioconda diff --git a/modules/nf-core/tabix/bgzip/environment.yml b/modules/nf-core/tabix/bgzip/environment.yml index fdd84057..4fe40c56 100644 --- a/modules/nf-core/tabix/bgzip/environment.yml +++ b/modules/nf-core/tabix/bgzip/environment.yml @@ -1,3 +1,4 @@ +name: tabix_bgzip channels: - conda-forge - bioconda diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index 2d52ce64..d6917da3 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -1,3 +1,4 @@ +name: untar channels: - conda-forge - bioconda From 00d95673009830858999716e195de8cf86898557 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 8 Dec 2023 15:05:13 +0100 Subject: [PATCH 008/341] Remove separate DeepARG test profile --- conf/test.config | 2 -- conf/test_deeparg.config | 38 -------------------------------------- 2 files changed, 40 deletions(-) delete mode 100644 conf/test_deeparg.config diff --git a/conf/test.config b/conf/test.config index ffd6a39e..797e2935 100644 --- a/conf/test.config +++ b/conf/test.config @@ -29,8 +29,6 @@ params { arg_fargene_hmmmodel = 'class_a,class_b_1_2' // Database download regularly fails due to server downtime // Tested instead with -profile test_deeparg to allow checking of other tools - arg_skip_deeparg = true - run_amp_screening = true } diff --git a/conf/test_deeparg.config b/conf/test_deeparg.config deleted file mode 100644 index ff229340..00000000 --- a/conf/test_deeparg.config +++ /dev/null @@ -1,38 +0,0 @@ -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for running minimal tests -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Defines input files and everything required to run a fast and simple pipeline test. - - Use as follows: - nextflow run nf-core/funcscan -profile test_deeparg, --outdir - - This executes DeepARG separately due to regular flakiness in database download server - ----------------------------------------------------------------------------------------- -*/ - -params { - config_profile_name = 'DeepARG test profile' - config_profile_description = 'Minimal test dataset to check DeepARG ARG screening function' - - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '6.GB' - max_time = '6.h' - - // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet.csv' - - annotation_tool = 'prodigal' - - run_arg_screening = true - arg_skip_fargene = true - arg_skip_rgi = true - arg_skip_amrfinderplus = true - arg_skip_abricate = true - arg_skip_deeparg = false - - run_amp_screening = false - run_bgc_screening = false -} From 69b7a461f411a6149e9d9295d420b0d19b4d630d Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 8 Dec 2023 15:07:45 +0100 Subject: [PATCH 009/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 8c0f87dc..d7e9d9c5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) +- [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) ### `Fixed` From 38c9787b988ddb02428284e157527335739b8a61 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 8 Dec 2023 15:44:29 +0100 Subject: [PATCH 010/341] Update deeparg module (version report) [skip ci] --- modules.json | 4 ++-- modules/nf-core/deeparg/downloaddata/main.nf | 2 +- modules/nf-core/deeparg/predict/main.nf | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/modules.json b/modules.json index e4515115..7d0e6f70 100644 --- a/modules.json +++ b/modules.json @@ -68,12 +68,12 @@ }, "deeparg/downloaddata": { "branch": "master", - "git_sha": "5da7b7e8d3b1249942a1030c412059170b95e925", + "git_sha": "045be63d4c76c2cf4e7ca263e8c2b5fbce2ab070", "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", - "git_sha": "5da7b7e8d3b1249942a1030c412059170b95e925", + "git_sha": "045be63d4c76c2cf4e7ca263e8c2b5fbce2ab070", "installed_by": ["modules"] }, "deepbgc/download": { diff --git a/modules/nf-core/deeparg/downloaddata/main.nf b/modules/nf-core/deeparg/downloaddata/main.nf index 0bc7a74a..f5688b96 100644 --- a/modules/nf-core/deeparg/downloaddata/main.nf +++ b/modules/nf-core/deeparg/downloaddata/main.nf @@ -23,7 +23,7 @@ process DEEPARG_DOWNLOADDATA { script: def args = task.ext.args ?: '' - def VERSION='1.0.2' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ # Theano needs a writable space and uses the home directory by default, diff --git a/modules/nf-core/deeparg/predict/main.nf b/modules/nf-core/deeparg/predict/main.nf index 895b8e4e..4fca811d 100644 --- a/modules/nf-core/deeparg/predict/main.nf +++ b/modules/nf-core/deeparg/predict/main.nf @@ -29,7 +29,7 @@ process DEEPARG_PREDICT { script: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" - def VERSION='1.0.2' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. """ DATABASE=`find -L $db -type d -name "database" | sed 's/database//'` From 822a258e79ff4a9022458a9b86f56cc021fbb364 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 19 Dec 2023 19:04:26 +0000 Subject: [PATCH 011/341] Template update for nf-core/tools version 2.11 --- .github/CONTRIBUTING.md | 3 + .github/PULL_REQUEST_TEMPLATE.md | 1 + .github/workflows/ci.yml | 2 +- .github/workflows/fix-linting.yml | 4 +- .github/workflows/linting.yml | 12 +- .gitpod.yml | 4 +- CHANGELOG.md | 2 +- README.md | 17 +-- assets/multiqc_config.yml | 2 +- assets/slackreport.json | 2 +- conf/modules.config | 2 +- docs/usage.md | 4 +- lib/NfcoreTemplate.groovy | 32 ++--- modules.json | 6 +- .../dumpsoftwareversions/environment.yml | 7 ++ .../custom/dumpsoftwareversions/main.nf | 6 +- .../custom/dumpsoftwareversions/meta.yml | 7 +- .../dumpsoftwareversions/tests/main.nf.test | 38 ++++++ .../tests/main.nf.test.snap | 27 +++++ .../dumpsoftwareversions/tests/tags.yml | 2 + modules/nf-core/fastqc/environment.yml | 7 ++ modules/nf-core/fastqc/main.nf | 10 +- modules/nf-core/fastqc/meta.yml | 5 + modules/nf-core/fastqc/tests/main.nf.test | 109 ++++++++++++++++++ .../nf-core/fastqc/tests/main.nf.test.snap | 10 ++ modules/nf-core/fastqc/tests/tags.yml | 2 + modules/nf-core/multiqc/environment.yml | 7 ++ modules/nf-core/multiqc/main.nf | 8 +- modules/nf-core/multiqc/meta.yml | 11 +- modules/nf-core/multiqc/tests/main.nf.test | 63 ++++++++++ modules/nf-core/multiqc/tests/tags.yml | 2 + nextflow.config | 12 +- 32 files changed, 360 insertions(+), 66 deletions(-) create mode 100644 modules/nf-core/custom/dumpsoftwareversions/environment.yml create mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test create mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap create mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml create mode 100644 modules/nf-core/fastqc/environment.yml create mode 100644 modules/nf-core/fastqc/tests/main.nf.test create mode 100644 modules/nf-core/fastqc/tests/main.nf.test.snap create mode 100644 modules/nf-core/fastqc/tests/tags.yml create mode 100644 modules/nf-core/multiqc/environment.yml create mode 100644 modules/nf-core/multiqc/tests/main.nf.test create mode 100644 modules/nf-core/multiqc/tests/tags.yml diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index a5d66311..289ec3e4 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -27,6 +27,9 @@ If you're not used to this workflow with git, you can start with some [docs from ## Tests +You can optionally test your changes by running the pipeline locally. Then it is recommended to use the `debug` profile to +receive warnings about process selectors and other debug info. Example: `nextflow run . -profile debug,test,docker --outdir `. + When you create a pull request with changes, [GitHub Actions](https://github.com/features/actions) will run automatic tests. Typically, pull-requests are only fully reviewed when these tests are passing, though of course we can help out before then. diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 2ebc49ce..fa844526 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -19,6 +19,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/func - [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). +- [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c065f2cb..212ca45f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -28,7 +28,7 @@ jobs: - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Install Nextflow uses: nf-core/setup-nextflow@v1 diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index e280f7c4..783eebf8 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: token: ${{ secrets.nf_core_bot_auth_token }} @@ -24,7 +24,7 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} - - uses: actions/setup-node@v3 + - uses: actions/setup-node@v4 - name: Install Prettier run: npm install -g prettier @prettier/plugin-php diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index b8bdd214..905c58e4 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,9 +14,9 @@ jobs: EditorConfig: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - - uses: actions/setup-node@v3 + - uses: actions/setup-node@v4 - name: Install editorconfig-checker run: npm install -g editorconfig-checker @@ -27,9 +27,9 @@ jobs: Prettier: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - - uses: actions/setup-node@v3 + - uses: actions/setup-node@v4 - name: Install Prettier run: npm install -g prettier @@ -40,7 +40,7 @@ jobs: PythonBlack: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - name: Check code lints with Black uses: psf/black@stable @@ -71,7 +71,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Install Nextflow uses: nf-core/setup-nextflow@v1 diff --git a/.gitpod.yml b/.gitpod.yml index 25488dcc..acf72695 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -4,7 +4,9 @@ tasks: command: | pre-commit install --install-hooks nextflow self-update - + - name: unset JAVA_TOOL_OPTIONS + command: | + unset JAVA_TOOL_OPTIONS vscode: extensions: # based on nf-core.nf-core-extensionpack - codezombiech.gitignore # Language support for .gitignore files diff --git a/CHANGELOG.md b/CHANGELOG.md index 446dcd5e..eecaf52d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.1.4dev - [date] +## v1.1.5dev - [date] Initial release of nf-core/funcscan, created with the [nf-core](https://nf-co.re/) template. diff --git a/README.md b/README.md index 40f60023..6cd50edd 100644 --- a/README.md +++ b/README.md @@ -30,11 +30,8 @@ ## Usage -:::note -If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how -to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) -with `-profile test` before running the workflow on actual data. -::: +> [!NOTE] +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. - + diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 97fc4256..cc11ae85 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,5 +1,5 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. For information about how to interpret these results, please see the documentation. report_section_order: diff --git a/assets/slackreport.json b/assets/slackreport.json index 501716d6..b2459e0b 100644 --- a/assets/slackreport.json +++ b/assets/slackreport.json @@ -3,7 +3,7 @@ { "fallback": "Plain-text summary of the attachment.", "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/funcscan v${version} - ${runName}", + "author_name": "nf-core/funcscan ${version} - ${runName}", "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", "fields": [ diff --git a/conf/modules.config b/conf/modules.config index 39e81386..d91c6aba 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -39,7 +39,7 @@ process { } withName: 'MULTIQC' { - ext.args = params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' + ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ path: { "${params.outdir}/multiqc" }, mode: params.publish_dir_mode, diff --git a/docs/usage.md b/docs/usage.md index b116f368..dfde8558 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -20,7 +20,7 @@ You will need to create a samplesheet with information about the samples you wou The `sample` identifiers have to be the same when you have re-sequenced the same sample more than once e.g. to increase sequencing depth. The pipeline will concatenate the raw reads before performing any downstream analysis. Below is an example for the same sample sequenced across 3 lanes: -```console +```csv title="samplesheet.csv" sample,fastq_1,fastq_2 CONTROL_REP1,AEG588A1_S1_L002_R1_001.fastq.gz,AEG588A1_S1_L002_R2_001.fastq.gz CONTROL_REP1,AEG588A1_S1_L003_R1_001.fastq.gz,AEG588A1_S1_L003_R2_001.fastq.gz @@ -33,7 +33,7 @@ The pipeline will auto-detect whether a sample is single- or paired-end using th A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. -```console +```csv title="samplesheet.csv" sample,fastq_1,fastq_2 CONTROL_REP1,AEG588A1_S1_L002_R1_001.fastq.gz,AEG588A1_S1_L002_R2_001.fastq.gz CONTROL_REP2,AEG588A2_S2_L002_R1_001.fastq.gz,AEG588A2_S2_L002_R2_001.fastq.gz diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index 01b8653d..e248e4c3 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -4,6 +4,7 @@ import org.yaml.snakeyaml.Yaml import groovy.json.JsonOutput +import nextflow.extension.FilesEx class NfcoreTemplate { @@ -141,12 +142,14 @@ class NfcoreTemplate { try { if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } // Try to send HTML e-mail using sendmail + def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") + sendmail_tf.withWriter { w -> w << sendmail_html } [ 'sendmail', '-t' ].execute() << sendmail_html log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" } catch (all) { // Catch failures and try with plaintext def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] - if ( mqc_report.size() <= max_multiqc_email_size.toBytes() ) { + if ( mqc_report != null && mqc_report.size() <= max_multiqc_email_size.toBytes() ) { mail_cmd += [ '-A', mqc_report ] } mail_cmd.execute() << email_html @@ -155,14 +158,16 @@ class NfcoreTemplate { } // Write summary e-mail HTML to a file - def output_d = new File("${params.outdir}/pipeline_info/") - if (!output_d.exists()) { - output_d.mkdirs() - } - def output_hf = new File(output_d, "pipeline_report.html") + def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") output_hf.withWriter { w -> w << email_html } - def output_tf = new File(output_d, "pipeline_report.txt") + FilesEx.copyTo(output_hf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.html"); + output_hf.delete() + + // Write summary e-mail TXT to a file + def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") output_tf.withWriter { w -> w << email_txt } + FilesEx.copyTo(output_tf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.txt"); + output_tf.delete() } // @@ -227,15 +232,14 @@ class NfcoreTemplate { // Dump pipeline parameters in a json file // public static void dump_parameters(workflow, params) { - def output_d = new File("${params.outdir}/pipeline_info/") - if (!output_d.exists()) { - output_d.mkdirs() - } - def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') - def output_pf = new File(output_d, "params_${timestamp}.json") + def filename = "params_${timestamp}.json" + def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") def jsonStr = JsonOutput.toJson(params) - output_pf.text = JsonOutput.prettyPrint(jsonStr) + temp_pf.text = JsonOutput.prettyPrint(jsonStr) + + FilesEx.copyTo(temp_pf.toPath(), "${params.outdir}/pipeline_info/params_${timestamp}.json") + temp_pf.delete() } // diff --git a/modules.json b/modules.json index 9eca1c57..41489314 100644 --- a/modules.json +++ b/modules.json @@ -7,17 +7,17 @@ "nf-core": { "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", "installed_by": ["modules"] }, "fastqc": { "branch": "master", - "git_sha": "bd8092b67b5103bdd52e300f75889442275c3117", + "git_sha": "65ad3e0b9a4099592e1102e92e10455dc661cf53", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "4ab13872435962dadc239979554d13709e20bf29", "installed_by": ["modules"] } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml new file mode 100644 index 00000000..f0c63f69 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -0,0 +1,7 @@ +name: custom_dumpsoftwareversions +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::multiqc=1.17 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index ebc87273..7685b33c 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -2,10 +2,10 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { label 'process_single' // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container - conda "bioconda::multiqc=1.14" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' : - 'biocontainers/multiqc:1.14--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : + 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml index c32657de..5f15a5fd 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/meta.yml @@ -1,4 +1,4 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: custom_dumpsoftwareversions description: Custom module used to dump software versions within the nf-core pipeline template keywords: @@ -16,7 +16,6 @@ input: type: file description: YML file containing software versions pattern: "*.yml" - output: - yml: type: file @@ -30,7 +29,9 @@ output: type: file description: File containing software versions pattern: "versions.yml" - authors: - "@drpatelh" - "@grst" +maintainers: + - "@drpatelh" + - "@grst" diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test new file mode 100644 index 00000000..eec1db10 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test @@ -0,0 +1,38 @@ +nextflow_process { + + name "Test Process CUSTOM_DUMPSOFTWAREVERSIONS" + script "../main.nf" + process "CUSTOM_DUMPSOFTWAREVERSIONS" + tag "modules" + tag "modules_nfcore" + tag "custom" + tag "dumpsoftwareversions" + tag "custom/dumpsoftwareversions" + + test("Should run without failures") { + when { + process { + """ + def tool1_version = ''' + TOOL1: + tool1: 0.11.9 + '''.stripIndent() + + def tool2_version = ''' + TOOL2: + tool2: 1.9 + '''.stripIndent() + + input[0] = Channel.of(tool1_version, tool2_version).collectFile() + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap new file mode 100644 index 00000000..4274ed57 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap @@ -0,0 +1,27 @@ +{ + "Should run without failures": { + "content": [ + { + "0": [ + "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" + ], + "1": [ + "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" + ], + "2": [ + "versions.yml:md5,3843ac526e762117eedf8825b40683df" + ], + "mqc_yml": [ + "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" + ], + "versions": [ + "versions.yml:md5,3843ac526e762117eedf8825b40683df" + ], + "yml": [ + "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" + ] + } + ], + "timestamp": "2023-11-03T14:43:22.157011" + } +} diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml b/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml new file mode 100644 index 00000000..405aa24a --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml @@ -0,0 +1,2 @@ +custom/dumpsoftwareversions: + - modules/nf-core/custom/dumpsoftwareversions/** diff --git a/modules/nf-core/fastqc/environment.yml b/modules/nf-core/fastqc/environment.yml new file mode 100644 index 00000000..1787b38a --- /dev/null +++ b/modules/nf-core/fastqc/environment.yml @@ -0,0 +1,7 @@ +name: fastqc +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::fastqc=0.12.1 diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf index 249f9064..9e19a74c 100644 --- a/modules/nf-core/fastqc/main.nf +++ b/modules/nf-core/fastqc/main.nf @@ -2,10 +2,10 @@ process FASTQC { tag "$meta.id" label 'process_medium' - conda "bioconda::fastqc=0.11.9" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0' : - 'biocontainers/fastqc:0.11.9--0' }" + 'https://depot.galaxyproject.org/singularity/fastqc:0.12.1--hdfd78af_0' : + 'biocontainers/fastqc:0.12.1--hdfd78af_0' }" input: tuple val(meta), path(reads) @@ -37,7 +37,7 @@ process FASTQC { cat <<-END_VERSIONS > versions.yml "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + fastqc: \$( fastqc --version | sed '/FastQC v/!d; s/.*v//' ) END_VERSIONS """ @@ -49,7 +49,7 @@ process FASTQC { cat <<-END_VERSIONS > versions.yml "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + fastqc: \$( fastqc --version | sed '/FastQC v/!d; s/.*v//' ) END_VERSIONS """ } diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml index 4da5bb5a..ee5507e0 100644 --- a/modules/nf-core/fastqc/meta.yml +++ b/modules/nf-core/fastqc/meta.yml @@ -50,3 +50,8 @@ authors: - "@grst" - "@ewels" - "@FelixKrueger" +maintainers: + - "@drpatelh" + - "@grst" + - "@ewels" + - "@FelixKrueger" diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test new file mode 100644 index 00000000..b9e8f926 --- /dev/null +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -0,0 +1,109 @@ +nextflow_process { + + name "Test Process FASTQC" + script "../main.nf" + process "FASTQC" + tag "modules" + tag "modules_nfcore" + tag "fastqc" + + test("Single-Read") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = [ + [ id: 'test', single_end:true ], + [ + file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + ] + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. + // looks like this:
Mon 2 Oct 2023
test.gz
+ // https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 + { assert process.out.html.get(0).get(1) ==~ ".*/test_fastqc.html" }, + { assert path(process.out.html.get(0).get(1)).getText().contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match("versions") }, + { assert process.out.zip.get(0).get(1) ==~ ".*/test_fastqc.zip" } + ) + } + } +// TODO +// // +// // Test with paired-end data +// // +// workflow test_fastqc_paired_end { +// input = [ +// [id: 'test', single_end: false], // meta map +// [ +// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true) +// ] +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with interleaved data +// // +// workflow test_fastqc_interleaved { +// input = [ +// [id: 'test', single_end: false], // meta map +// file(params.test_data['sarscov2']['illumina']['test_interleaved_fastq_gz'], checkIfExists: true) +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with bam data +// // +// workflow test_fastqc_bam { +// input = [ +// [id: 'test', single_end: false], // meta map +// file(params.test_data['sarscov2']['illumina']['test_paired_end_sorted_bam'], checkIfExists: true) +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with multiple samples +// // +// workflow test_fastqc_multiple { +// input = [ +// [id: 'test', single_end: false], // meta map +// [ +// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test2_1_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test2_2_fastq_gz'], checkIfExists: true) +// ] +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with custom prefix +// // +// workflow test_fastqc_custom_prefix { +// input = [ +// [ id:'mysample', single_end:true ], // meta map +// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) +// ] + +// FASTQC ( input ) +// } +} diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap new file mode 100644 index 00000000..636a32ce --- /dev/null +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -0,0 +1,10 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "timestamp": "2023-10-09T23:40:54+0000" + } +} \ No newline at end of file diff --git a/modules/nf-core/fastqc/tests/tags.yml b/modules/nf-core/fastqc/tests/tags.yml new file mode 100644 index 00000000..7834294b --- /dev/null +++ b/modules/nf-core/fastqc/tests/tags.yml @@ -0,0 +1,2 @@ +fastqc: + - modules/nf-core/fastqc/** diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml new file mode 100644 index 00000000..bc0bdb5b --- /dev/null +++ b/modules/nf-core/multiqc/environment.yml @@ -0,0 +1,7 @@ +name: multiqc +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::multiqc=1.18 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 1fc387be..00cc48d2 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -1,10 +1,10 @@ process MULTIQC { label 'process_single' - conda "bioconda::multiqc=1.14" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' : - 'biocontainers/multiqc:1.14--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.18--pyhdfd78af_0' : + 'biocontainers/multiqc:1.18--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -25,12 +25,14 @@ process MULTIQC { def args = task.ext.args ?: '' def config = multiqc_config ? "--config $multiqc_config" : '' def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' + def logo = multiqc_logo ? /--cl-config 'custom_logo: "${multiqc_logo}"'/ : '' """ multiqc \\ --force \\ $args \\ $config \\ $extra_config \\ + $logo \\ . cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index f93b5ee5..f1aa660e 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,5 +1,5 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json -name: MultiQC +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: multiqc description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: - QC @@ -13,7 +13,6 @@ tools: homepage: https://multiqc.info/ documentation: https://multiqc.info/docs/ licence: ["GPL-3.0-or-later"] - input: - multiqc_files: type: file @@ -31,7 +30,6 @@ input: type: file description: Optional logo file for MultiQC pattern: "*.{png}" - output: - report: type: file @@ -54,3 +52,8 @@ authors: - "@bunop" - "@drpatelh" - "@jfy133" +maintainers: + - "@abhi18av" + - "@bunop" + - "@drpatelh" + - "@jfy133" diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test new file mode 100644 index 00000000..c2dad217 --- /dev/null +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -0,0 +1,63 @@ +nextflow_process { + + name "Test Process MULTIQC" + script "../main.nf" + process "MULTIQC" + tag "modules" + tag "modules_nfcore" + tag "multiqc" + + test("MULTIQC: FASTQC") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = [] + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.report.get(0)).exists() }, + { assert path(process.out.data.get(0)).exists() }, + { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + ) + } + + } + + test("MULTIQC: FASTQC and a config file") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = Channel.of(file("https://github.com/nf-core/tools/raw/dev/nf_core/pipeline-template/assets/multiqc_config.yml", checkIfExists: true)) + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.report.get(0)).exists() }, + { assert path(process.out.data.get(0)).exists() }, + { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + ) + } + + } +} diff --git a/modules/nf-core/multiqc/tests/tags.yml b/modules/nf-core/multiqc/tests/tags.yml new file mode 100644 index 00000000..bea6c0d3 --- /dev/null +++ b/modules/nf-core/multiqc/tests/tags.yml @@ -0,0 +1,2 @@ +multiqc: + - modules/nf-core/multiqc/** diff --git a/nextflow.config b/nextflow.config index 98c53646..23b63132 100644 --- a/nextflow.config +++ b/nextflow.config @@ -14,7 +14,7 @@ params { input = null // References genome = null - igenomes_base = 's3://ngi-igenomes/igenomes' + igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false @@ -82,6 +82,7 @@ profiles { dumpHashes = true process.beforeScript = 'echo $HOSTNAME' cleanup = false + nextflow.enable.configProcessNamesValidation = true } conda { conda.enabled = true @@ -104,13 +105,13 @@ profiles { } docker { docker.enabled = true - docker.userEmulation = true conda.enabled = false singularity.enabled = false podman.enabled = false shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false + runOptions = '-u $(id -u):$(id -g)' } arm { docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' @@ -181,7 +182,7 @@ singularity.registry = 'quay.io' // Nextflow plugins plugins { - id 'nf-validation' // Validation of pipeline parameters and creation of an input channel from a sample sheet + id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet } // Load igenomes.config if required @@ -204,6 +205,9 @@ env { // Capture exit codes from upstream processes when piping process.shell = ['/bin/bash', '-euo', 'pipefail'] +// Disable process selector warnings by default. Use debug profile to enable warnings. +nextflow.enable.configProcessNamesValidation = false + def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') timeline { enabled = true @@ -229,7 +233,7 @@ manifest { description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '1.1.4dev' + version = '1.1.5dev' doi = '' } From ae6db8ab3708b67404054ee9837533788930251b Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 20 Dec 2023 15:57:40 +0000 Subject: [PATCH 012/341] Template update for nf-core/tools version 2.11.1 --- .../{release-announcments.yml => release-announcements.yml} | 0 nextflow.config | 4 ++-- 2 files changed, 2 insertions(+), 2 deletions(-) rename .github/workflows/{release-announcments.yml => release-announcements.yml} (100%) diff --git a/.github/workflows/release-announcments.yml b/.github/workflows/release-announcements.yml similarity index 100% rename from .github/workflows/release-announcments.yml rename to .github/workflows/release-announcements.yml diff --git a/nextflow.config b/nextflow.config index 23b63132..399674f3 100644 --- a/nextflow.config +++ b/nextflow.config @@ -111,10 +111,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - runOptions = '-u $(id -u):$(id -g)' + docker.runOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { singularity.enabled = true From 7436fd24bd433cba354d0328ae03df70c621112a Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 24 Jan 2024 09:38:57 +0100 Subject: [PATCH 013/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 38c7aeee..9990e33a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) - [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) +- [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.11.1. (by @jfy133) ### `Fixed` From 751600a469ebdbd090013611d4c4a5d55e4b9d2c Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 24 Jan 2024 10:27:41 +0000 Subject: [PATCH 014/341] [automated] Fix linting with Prettier --- .devcontainer/devcontainer.json | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4ecfbfe3..4a9bc5c7 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -18,11 +18,11 @@ "python.linting.flake8Path": "/opt/conda/bin/flake8", "python.linting.pycodestylePath": "/opt/conda/bin/pycodestyle", "python.linting.pydocstylePath": "/opt/conda/bin/pydocstyle", - "python.linting.pylintPath": "/opt/conda/bin/pylint" + "python.linting.pylintPath": "/opt/conda/bin/pylint", }, // Add the IDs of extensions you want installed when the container is created. - "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"] - } - } + "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"], + }, + }, } From a17732c6e421ba1e8297f2c4954695321d78e082 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jan 2024 11:33:39 +0100 Subject: [PATCH 015/341] Remove deeparg-only workflow --- .github/workflows/ci.yml | 29 ----------------------------- 1 file changed, 29 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 454ff97f..46e5b001 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -71,32 +71,3 @@ jobs: - name: Run pipeline with test data (BGC workflow) run: | nextflow run ${GITHUB_WORKSPACE} -profile test_bgc,docker --outdir ./results ${{ matrix.parameters }} --bgc_skip_deepbgc - - test_deeparg: - name: Run pipeline with test data (DeepARG only workflow) - # Only run on push if this is the nf-core dev branch (merged PRs) - if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" - runs-on: ubuntu-latest - strategy: - matrix: - NXF_VER: - - "23.04.0" - - "latest-everything" - parameters: - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" - - "--annotation_tool pyrodigal" - - steps: - - name: Check out pipeline code - uses: actions/checkout@v2 - - - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 - with: - version: "${{ matrix.NXF_VER }}" - - - name: Run pipeline with test data (DeepARG workflow) - run: | - wget https://zenodo.org/record/8280582/files/deeparg.zip ## download from zenodo due to instability of deepARG server - unzip deeparg.zip - nextflow run ${GITHUB_WORKSPACE} -profile test_deeparg,docker --outdir ./results ${{ matrix.parameters }} --arg_deeparg_data 'deeparg/' From c5e5d0d0eecc4c1e840bb4e2edcc9a5926cf2517 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Mon, 29 Jan 2024 14:51:04 +0000 Subject: [PATCH 016/341] Template update for nf-core/tools version 2.12 --- .editorconfig | 8 + .github/workflows/awsfulltest.yml | 2 +- .github/workflows/awstest.yml | 2 +- .github/workflows/branch.yml | 2 +- .github/workflows/clean-up.yml | 2 +- .github/workflows/download_pipeline.yml | 67 +++++ .github/workflows/fix-linting.yml | 72 +++-- .github/workflows/linting.yml | 61 +--- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 4 +- .gitpod.yml | 1 + .pre-commit-config.yaml | 7 +- README.md | 8 +- assets/email_template.html | 2 +- assets/email_template.txt | 2 +- assets/nf-core-funcscan_logo_light.png | Bin 71334 -> 74373 bytes docs/images/nf-core-funcscan_logo_dark.png | Bin 71435 -> 28033 bytes docs/images/nf-core-funcscan_logo_light.png | Bin 71334 -> 24169 bytes lib/WorkflowMain.groovy | 16 +- lib/nfcore_external_java_deps.jar | Bin 2291171 -> 0 bytes main.nf | 2 +- modules.json | 6 +- .../dumpsoftwareversions/environment.yml | 2 +- .../custom/dumpsoftwareversions/main.nf | 4 +- .../dumpsoftwareversions/tests/main.nf.test | 7 +- .../tests/main.nf.test.snap | 50 ++-- modules/nf-core/fastqc/tests/main.nf.test | 265 ++++++++++++------ .../nf-core/fastqc/tests/main.nf.test.snap | 12 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 6 +- modules/nf-core/multiqc/meta.yml | 1 - modules/nf-core/multiqc/tests/main.nf.test | 48 +++- .../nf-core/multiqc/tests/main.nf.test.snap | 21 ++ nextflow.config | 3 +- pyproject.toml | 17 +- workflows/funcscan.nf | 7 + 36 files changed, 490 insertions(+), 221 deletions(-) create mode 100644 .github/workflows/download_pipeline.yml delete mode 100644 lib/nfcore_external_java_deps.jar create mode 100644 modules/nf-core/multiqc/tests/main.nf.test.snap diff --git a/.editorconfig b/.editorconfig index b6b31907..9b990088 100644 --- a/.editorconfig +++ b/.editorconfig @@ -22,3 +22,11 @@ indent_size = unset [/assets/email*] indent_size = unset + +# ignore Readme +[README.md] +indent_style = unset + +# ignore python +[*.{py}] +indent_style = unset diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 85ebfaab..45e6f2a5 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -31,7 +31,7 @@ jobs: } profiles: test_full - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index cb05b166..622e6a3a 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -25,7 +25,7 @@ jobs: } profiles: test - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 76d358ff..37f296be 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -19,7 +19,7 @@ jobs: # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets - name: Post PR comment if: failure() - uses: mshick/add-pr-comment@v1 + uses: mshick/add-pr-comment@v2 with: message: | ## This PR is against the `master` branch :x: diff --git a/.github/workflows/clean-up.yml b/.github/workflows/clean-up.yml index 694e90ec..e37cfda5 100644 --- a/.github/workflows/clean-up.yml +++ b/.github/workflows/clean-up.yml @@ -10,7 +10,7 @@ jobs: issues: write pull-requests: write steps: - - uses: actions/stale@v7 + - uses: actions/stale@v9 with: stale-issue-message: "This issue has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment otherwise this issue will be closed in 20 days." stale-pr-message: "This PR has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment if it is still useful." diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml new file mode 100644 index 00000000..8611458a --- /dev/null +++ b/.github/workflows/download_pipeline.yml @@ -0,0 +1,67 @@ +name: Test successful pipeline download with 'nf-core download' + +# Run the workflow when: +# - dispatched manually +# - when a PR is opened or reopened to master branch +# - the head branch of the pull request is updated, i.e. if fixes for a release are pushed last minute to dev. +on: + workflow_dispatch: + pull_request: + types: + - opened + branches: + - master + pull_request_target: + branches: + - master + +env: + NXF_ANSI_LOG: false + +jobs: + download: + runs-on: ubuntu-latest + steps: + - name: Install Nextflow + uses: nf-core/setup-nextflow@v1 + + - uses: actions/setup-python@v5 + with: + python-version: "3.11" + architecture: "x64" + - uses: eWaterCycle/setup-singularity@v7 + with: + singularity-version: 3.8.3 + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install git+https://github.com/nf-core/tools.git@dev + + - name: Get the repository name and current branch set as environment variable + run: | + echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> ${GITHUB_ENV} + echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> ${GITHUB_ENV} + echo "REPO_BRANCH=${GITHUB_REF#refs/heads/}" >> ${GITHUB_ENV} + + - name: Download the pipeline + env: + NXF_SINGULARITY_CACHEDIR: ./ + run: | + nf-core download ${{ env.REPO_LOWERCASE }} \ + --revision ${{ env.REPO_BRANCH }} \ + --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ + --compress "none" \ + --container-system 'singularity' \ + --container-library "quay.io" -l "docker.io" -l "ghcr.io" \ + --container-cache-utilisation 'amend' \ + --download-configuration + + - name: Inspect download + run: tree ./${{ env.REPOTITLE_LOWERCASE }} + + - name: Run the downloaded pipeline + env: + NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_HOME_MOUNT: true + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index 783eebf8..6461b590 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -4,7 +4,7 @@ on: types: [created] jobs: - deploy: + fix-linting: # Only run if comment is on a PR with the main repo, and if it contains the magic keywords if: > contains(github.event.comment.html_url, '/pull/') && @@ -13,10 +13,17 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@v4 + - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 with: token: ${{ secrets.nf_core_bot_auth_token }} + # indication that the linting is being fixed + - name: React on comment + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: eyes + # Action runs on the issue comment, so we don't get the PR by default # Use the gh cli to check out the PR - name: Checkout Pull Request @@ -24,32 +31,59 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} - - uses: actions/setup-node@v4 + # Install and run pre-commit + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + with: + python-version: 3.11 - - name: Install Prettier - run: npm install -g prettier @prettier/plugin-php + - name: Install pre-commit + run: pip install pre-commit - # Check that we actually need to fix something - - name: Run 'prettier --check' - id: prettier_status - run: | - if prettier --check ${GITHUB_WORKSPACE}; then - echo "result=pass" >> $GITHUB_OUTPUT - else - echo "result=fail" >> $GITHUB_OUTPUT - fi + - name: Run pre-commit + id: pre-commit + run: pre-commit run --all-files + continue-on-error: true - - name: Run 'prettier --write' - if: steps.prettier_status.outputs.result == 'fail' - run: prettier --write ${GITHUB_WORKSPACE} + # indication that the linting has finished + - name: react if linting finished succesfully + if: steps.pre-commit.outcome == 'success' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: "+1" - name: Commit & push changes - if: steps.prettier_status.outputs.result == 'fail' + id: commit-and-push + if: steps.pre-commit.outcome == 'failure' run: | git config user.email "core@nf-co.re" git config user.name "nf-core-bot" git config push.default upstream git add . git status - git commit -m "[automated] Fix linting with Prettier" + git commit -m "[automated] Fix code linting" git push + + - name: react if linting errors were fixed + id: react-if-fixed + if: steps.commit-and-push.outcome == 'success' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: hooray + + - name: react if linting errors were not fixed + if: steps.commit-and-push.outcome == 'failure' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: confused + + - name: react if linting errors were not fixed + if: steps.commit-and-push.outcome == 'failure' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + issue-number: ${{ github.event.issue.number }} + body: | + @${{ github.actor }} I tried to fix the linting errors, but it didn't work. Please fix them manually. + See [CI log](https://github.com/nf-core/funcscan/actions/runs/${{ github.run_id }}) for more details. diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 905c58e4..81cd098e 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -11,61 +11,22 @@ on: types: [published] jobs: - EditorConfig: + pre-commit: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - - uses: actions/setup-node@v4 - - - name: Install editorconfig-checker - run: npm install -g editorconfig-checker - - - name: Run ECLint check - run: editorconfig-checker -exclude README.md $(find .* -type f | grep -v '.git\|.py\|.md\|json\|yml\|yaml\|html\|css\|work\|.nextflow\|build\|nf_core.egg-info\|log.txt\|Makefile') - - Prettier: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - - uses: actions/setup-node@v4 - - - name: Install Prettier - run: npm install -g prettier - - - name: Run Prettier --check - run: prettier --check ${GITHUB_WORKSPACE} - - PythonBlack: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - - name: Check code lints with Black - uses: psf/black@stable - - # If the above check failed, post a comment on the PR explaining the failure - - name: Post PR comment - if: failure() - uses: mshick/add-pr-comment@v1 + - name: Set up Python 3.11 + uses: actions/setup-python@v5 with: - message: | - ## Python linting (`black`) is failing - - To keep the code consistent with lots of contributors, we run automated code consistency checks. - To fix this CI test, please run: - - * Install [`black`](https://black.readthedocs.io/en/stable/): `pip install black` - * Fix formatting errors in your pipeline: `black .` - - Once you push these changes the test should pass, and you can hide this comment :+1: + python-version: 3.11 + cache: "pip" - We highly recommend setting up Black in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + - name: Install pre-commit + run: pip install pre-commit - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false + - name: Run pre-commit + run: pre-commit run --all-files nf-core: runs-on: ubuntu-latest @@ -76,7 +37,7 @@ jobs: - name: Install Nextflow uses: nf-core/setup-nextflow@v1 - - uses: actions/setup-python@v4 + - uses: actions/setup-python@v5 with: python-version: "3.11" architecture: "x64" @@ -99,7 +60,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@v3 + uses: actions/upload-artifact@v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 0bbcd30f..147bcd10 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@v2 + uses: dawidd6/action-download-artifact@v3 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index 6ad33927..21ac3f06 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -24,7 +24,7 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@v4 + - uses: actions/setup-python@v5 with: python-version: "3.10" - name: Install dependencies @@ -56,7 +56,7 @@ jobs: bsky-post: runs-on: ubuntu-latest steps: - - uses: zentered/bluesky-post-action@v0.0.2 + - uses: zentered/bluesky-post-action@v0.1.0 with: post: | Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! diff --git a/.gitpod.yml b/.gitpod.yml index acf72695..363d5b1d 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -7,6 +7,7 @@ tasks: - name: unset JAVA_TOOL_OPTIONS command: | unset JAVA_TOOL_OPTIONS + vscode: extensions: # based on nf-core.nf-core-extensionpack - codezombiech.gitignore # Language support for .gitignore files diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0c31cdb9..af57081f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,5 +1,10 @@ repos: - repo: https://github.com/pre-commit/mirrors-prettier - rev: "v2.7.1" + rev: "v3.1.0" hooks: - id: prettier + - repo: https://github.com/editorconfig-checker/editorconfig-checker.python + rev: "2.7.3" + hooks: + - id: editorconfig-checker + alias: ec diff --git a/README.md b/README.md index 6cd50edd..4feee7b5 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,9 @@ -# ![nf-core/funcscan](docs/images/nf-core-funcscan_logo_light.png#gh-light-mode-only) ![nf-core/funcscan](docs/images/nf-core-funcscan_logo_dark.png#gh-dark-mode-only) - +

+ + + nf-core/funcscan + +

[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/funcscan/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/funcscan/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) diff --git a/assets/email_template.html b/assets/email_template.html index 8885af5d..062c157e 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -12,7 +12,7 @@ -

nf-core/funcscan v${version}

+

nf-core/funcscan ${version}

Run Name: $runName

<% if (!success){ diff --git a/assets/email_template.txt b/assets/email_template.txt index 4b65c9d4..5c9bd9d5 100644 --- a/assets/email_template.txt +++ b/assets/email_template.txt @@ -4,7 +4,7 @@ |\\ | |__ __ / ` / \\ |__) |__ } { | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, `._,._,' - nf-core/funcscan v${version} + nf-core/funcscan ${version} ---------------------------------------------------- Run Name: $runName diff --git a/assets/nf-core-funcscan_logo_light.png b/assets/nf-core-funcscan_logo_light.png index f00d53e8e8b4196cc0af68b2e844a92f9ce69e8d..f63ae1f578d07b38b7e68ffa7cdf681b4b14b9bb 100644 GIT binary patch literal 74373 zcmeEui93|*|NktQ%2p{POG2_GTh>fbF$vKkWvL`7S+eglWvLVyq^!vx5wgoR)sd*| zWoJr4wy}@>_kPs*ocb4j*Y~ijuVhOY*KysvQ|q$y*J-S zk72oMpYe0q?VAbaq#*9EMu$IdcoXp^so>_-$xz2=@*S~&`he~jv*V1qmOg7gB~|ku z4iN>q9{kdyZ|YpwtFN7@xuSZ(Q#H%X?NoYKwa=aXj}v2~+N64J89ds7jyopzTE&lL zTX=gIP6(U()S#j$694J$cS-q-%;cBHV%V6wo@O1Lq5Km$NZ4lj<2c zwqe?icigw3j2(aYEkjNIUZPcw=4bC$%q+7b?p1P^!$01``3%CuY^87 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b/modules.json index 41489314..937acb9c 100644 --- a/modules.json +++ b/modules.json @@ -7,17 +7,17 @@ "nf-core": { "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", + "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", "installed_by": ["modules"] }, "fastqc": { "branch": "master", - "git_sha": "65ad3e0b9a4099592e1102e92e10455dc661cf53", + "git_sha": "c9488585ce7bd35ccd2a30faa2371454c8112fb9", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "4ab13872435962dadc239979554d13709e20bf29", + "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", "installed_by": ["modules"] } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml index f0c63f69..9b3272bc 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/environment.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.17 + - bioconda::multiqc=1.19 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index 7685b33c..f2187611 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -4,8 +4,8 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : - 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : + 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test index eec1db10..b1e1630b 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test @@ -31,7 +31,12 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out).match() } + { assert snapshot( + process.out.versions, + file(process.out.mqc_yml[0]).readLines()[0..10], + file(process.out.yml[0]).readLines()[0..7] + ).match() + } ) } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap index 4274ed57..5f59a936 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap @@ -1,27 +1,33 @@ { "Should run without failures": { "content": [ - { - "0": [ - "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" - ], - "1": [ - "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" - ], - "2": [ - "versions.yml:md5,3843ac526e762117eedf8825b40683df" - ], - "mqc_yml": [ - "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" - ], - "versions": [ - "versions.yml:md5,3843ac526e762117eedf8825b40683df" - ], - "yml": [ - "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" - ] - } + [ + "versions.yml:md5,76d454d92244589d32455833f7c1ba6d" + ], + [ + "data: \"\\n\\n \\n \\n \\n \\n \\n \\n \\n\\", + " \\n\\n\\n \\n \\n\\", + " \\ \\n\\n\\n\\n \\n \\", + " \\ \\n \\n\\n\\n\\n\\", + " \\n\\n \\n \\n\\", + " \\ \\n\\n\\n\\n\\n\\n \\n\\", + " \\ \\n \\n\\n\\n\\n\\", + " \\n\\n \\n \\n\\" + ], + [ + "CUSTOM_DUMPSOFTWAREVERSIONS:", + " python: 3.11.7", + " yaml: 5.4.1", + "TOOL1:", + " tool1: 0.11.9", + "TOOL2:", + " tool2: '1.9'", + "Workflow:" + ] ], - "timestamp": "2023-11-03T14:43:22.157011" + "timestamp": "2024-01-09T23:01:18.710682" } -} +} \ No newline at end of file diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test index b9e8f926..1f21c664 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -3,24 +3,20 @@ nextflow_process { name "Test Process FASTQC" script "../main.nf" process "FASTQC" + tag "modules" tag "modules_nfcore" tag "fastqc" - test("Single-Read") { + test("sarscov2 single-end [fastq]") { when { - params { - outdir = "$outputDir" - } process { """ - input[0] = [ + input[0] = Channel.of([ [ id: 'test', single_end:true ], - [ - file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) - ] - ] + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] + ]) """ } } @@ -28,82 +24,189 @@ nextflow_process { then { assertAll ( { assert process.success }, + // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. // looks like this:
Mon 2 Oct 2023
test.gz
// https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 - { assert process.out.html.get(0).get(1) ==~ ".*/test_fastqc.html" }, - { assert path(process.out.html.get(0).get(1)).getText().contains("") }, - { assert snapshot(process.out.versions).match("versions") }, - { assert process.out.zip.get(0).get(1) ==~ ".*/test_fastqc.zip" } + + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 paired-end [fastq]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, + { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, + { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, + { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, + { assert path(process.out.html[0][1][0]).text.contains("") }, + { assert path(process.out.html[0][1][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 interleaved [fastq]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_interleaved.fastq.gz', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } ) } } -// TODO -// // -// // Test with paired-end data -// // -// workflow test_fastqc_paired_end { -// input = [ -// [id: 'test', single_end: false], // meta map -// [ -// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true) -// ] -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with interleaved data -// // -// workflow test_fastqc_interleaved { -// input = [ -// [id: 'test', single_end: false], // meta map -// file(params.test_data['sarscov2']['illumina']['test_interleaved_fastq_gz'], checkIfExists: true) -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with bam data -// // -// workflow test_fastqc_bam { -// input = [ -// [id: 'test', single_end: false], // meta map -// file(params.test_data['sarscov2']['illumina']['test_paired_end_sorted_bam'], checkIfExists: true) -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with multiple samples -// // -// workflow test_fastqc_multiple { -// input = [ -// [id: 'test', single_end: false], // meta map -// [ -// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test2_1_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test2_2_fastq_gz'], checkIfExists: true) -// ] -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with custom prefix -// // -// workflow test_fastqc_custom_prefix { -// input = [ -// [ id:'mysample', single_end:true ], // meta map -// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) -// ] - -// FASTQC ( input ) -// } + + test("sarscov2 paired-end [bam]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/bam/test.paired_end.sorted.bam', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 multiple [fastq]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_2.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, + { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, + { assert process.out.html[0][1][2] ==~ ".*/test_3_fastqc.html" }, + { assert process.out.html[0][1][3] ==~ ".*/test_4_fastqc.html" }, + { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, + { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, + { assert process.out.zip[0][1][2] ==~ ".*/test_3_fastqc.zip" }, + { assert process.out.zip[0][1][3] ==~ ".*/test_4_fastqc.zip" }, + { assert path(process.out.html[0][1][0]).text.contains("") }, + { assert path(process.out.html[0][1][1]).text.contains("") }, + { assert path(process.out.html[0][1][2]).text.contains("") }, + { assert path(process.out.html[0][1][3]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 custom_prefix") { + + when { + process { + """ + input[0] = Channel.of([ + [ id:'mysample', single_end:true ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1] ==~ ".*/mysample_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 single-end [fastq] - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.of([ + [ id: 'test', single_end:true ], + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out.html.collect { file(it[1]).getName() } + + process.out.zip.collect { file(it[1]).getName() } + + process.out.versions ).match() } + ) + } + } + } diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap index 636a32ce..5d624bb8 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test.snap +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -1,10 +1,20 @@ { + "sarscov2 single-end [fastq] - stub": { + "content": [ + [ + "test.html", + "test.zip", + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "timestamp": "2024-01-17T18:40:57.254299" + }, "versions": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], - "timestamp": "2023-10-09T23:40:54+0000" + "timestamp": "2024-01-17T18:36:50.033627" } } \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index bc0bdb5b..7625b752 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.18 + - bioconda::multiqc=1.19 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 00cc48d2..1b9f7c43 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.18--pyhdfd78af_0' : - 'biocontainers/multiqc:1.18--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : + 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -43,7 +43,7 @@ process MULTIQC { stub: """ - touch multiqc_data + mkdir multiqc_data touch multiqc_plots touch multiqc_report.html diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index f1aa660e..45a9bc35 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,4 +1,3 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: multiqc description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index c2dad217..d0438eda 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -7,12 +7,9 @@ nextflow_process { tag "modules_nfcore" tag "multiqc" - test("MULTIQC: FASTQC") { + test("sarscov2 single-end [fastqc]") { when { - params { - outdir = "$outputDir" - } process { """ input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) @@ -26,20 +23,17 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.report.get(0)).exists() }, - { assert path(process.out.data.get(0)).exists() }, - { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, + { assert process.out.data[0] ==~ ".*/multiqc_data" }, + { assert snapshot(process.out.versions).match("versions") } ) } } - test("MULTIQC: FASTQC and a config file") { + test("sarscov2 single-end [fastqc] [config]") { when { - params { - outdir = "$outputDir" - } process { """ input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) @@ -53,9 +47,35 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.report.get(0)).exists() }, - { assert path(process.out.data.get(0)).exists() }, - { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, + { assert process.out.data[0] ==~ ".*/multiqc_data" }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 single-end [fastqc] - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = [] + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.report.collect { file(it).getName() } + + process.out.data.collect { file(it).getName() } + + process.out.plots.collect { file(it).getName() } + + process.out.versions ).match() } ) } diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap new file mode 100644 index 00000000..d37e7304 --- /dev/null +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -0,0 +1,21 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + ] + ], + "timestamp": "2024-01-09T23:02:49.911994" + }, + "sarscov2 single-end [fastqc] - stub": { + "content": [ + [ + "multiqc_report.html", + "multiqc_data", + "multiqc_plots", + "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + ] + ], + "timestamp": "2024-01-09T23:03:14.524346" + } +} \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 399674f3..cbfa1575 100644 --- a/nextflow.config +++ b/nextflow.config @@ -71,7 +71,7 @@ try { } // Load nf-core/funcscan custom profiles from different institutions. -// Warning: Uncomment only if a pipeline-specific instititutional config already exists on nf-core/configs! +// Warning: Uncomment only if a pipeline-specific institutional config already exists on nf-core/configs! // try { // includeConfig "${params.custom_config_base}/pipeline/funcscan.config" // } catch (Exception e) { @@ -91,6 +91,7 @@ profiles { podman.enabled = false shifter.enabled = false charliecloud.enabled = false + channels = ['conda-forge', 'bioconda', 'defaults'] apptainer.enabled = false } mamba { diff --git a/pyproject.toml b/pyproject.toml index 0d62beb6..7d08e1c8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,10 +1,13 @@ -# Config file for Python. Mostly used to configure linting of bin/check_samplesheet.py with Black. +# Config file for Python. Mostly used to configure linting of bin/*.py with Ruff. # Should be kept the same as nf-core/tools to avoid fighting with template synchronisation. -[tool.black] +[tool.ruff] line-length = 120 -target_version = ["py37", "py38", "py39", "py310"] +target-version = "py38" +select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] +cache-dir = "~/.cache/ruff" -[tool.isort] -profile = "black" -known_first_party = ["nf_core"] -multi_line_output = 3 +[tool.ruff.isort] +known-first-party = ["nf_core"] + +[tool.ruff.per-file-ignores] +"__init__.py" = ["E402", "F401"] diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 3cc50b95..07a13440 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -127,6 +127,13 @@ workflow.onComplete { } } +workflow.onError { + if (workflow.errorReport.contains("Process requirement exceeds available memory")) { + println("🛑 Default resources exceed availability 🛑 ") + println("💡 See here on how to configure pipeline: https://nf-co.re/docs/usage/configuration#tuning-workflow-resources 💡") + } +} + /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ THE END From dc00147c7940f1913bd827cc5d9df8487f00967e Mon Sep 17 00:00:00 2001 From: "James A. 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a/nextflow.config +++ b/nextflow.config @@ -60,7 +60,7 @@ params { annotation_prokka_cdsrnaolap = false annotation_prokka_rnammer = false annotation_prokka_mincontiglen = 1 - annotation_prokka_evalue = 1E-06 + annotation_prokka_evalue = 0.000001 annotation_prokka_coverage = 80 annotation_prokka_compliant = true annotation_prokka_addgenes = false @@ -87,7 +87,7 @@ params { amp_hmmsearch_savedomains = false amp_ampcombi_db = null - amp_ampcombi_cutoff = 0 + amp_ampcombi_cutoff = 0.0 // ARG options run_arg_screening = false @@ -123,7 +123,7 @@ params { arg_deeparg_model = 'LS' arg_deeparg_minprob = 0.8 arg_deeparg_alignmentidentity = 50 - arg_deeparg_alignmentevalue = 1E-10 + arg_deeparg_alignmentevalue = 1e-10 arg_deeparg_alignmentoverlap = 0.8 arg_deeparg_numalignmentsperentry = 1000 @@ -165,7 +165,7 @@ params { bgc_skip_gecco = false bgc_gecco_cds = 3 bgc_gecco_threshold = 0.8 - bgc_gecco_pfilter = 1E-9 + bgc_gecco_pfilter = 0.000000001 bgc_gecco_edgedistance = 0 bgc_gecco_mask = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 60f5e16f..12512df2 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -271,7 +271,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 0.00001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -518,7 +518,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0.4, + "default": 0.0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" @@ -547,7 +547,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1, + "default": -1.0, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -1023,7 +1023,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 1e-9, + "default": 0.000000001, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { From 071f357a81f8f9fdeb23080146e47c5b18ceb7df Mon Sep 17 00:00:00 2001 From: "James A. 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b/docs/images/funcscan_metro_workflow.svg @@ -7,12 +7,12 @@ viewBox="0 0 301.625 142.875" version="1.1" id="svg6205" - inkscape:version="1.3 (1:1.3+202307231459+0e150ed6c4)" + inkscape:version="1.3.2 (1:1.3.2+202311252150+091e20ef0f)" sodipodi:docname="funcscan_metro_workflow.svg" xml:space="preserve" inkscape:export-filename="funcscan_metro_workflow.png" - inkscape:export-xdpi="262.077" - inkscape:export-ydpi="262.077" + inkscape:export-xdpi="300" + inkscape:export-ydpi="300" xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape" xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd" xmlns="http://www.w3.org/2000/svg" @@ -29,9 +29,9 @@ showgrid="true" borderlayer="true" showborder="true" - inkscape:zoom="0.77949634" - inkscape:cx="439.38628" - inkscape:cy="306.60824" + inkscape:zoom="1.1023743" + inkscape:cx="496.2017" + inkscape:cy="374.19232" inkscape:window-width="1920" inkscape:window-height="1043" inkscape:window-x="0" @@ -43,7 +43,11 @@ id="grid12341" dotted="true" originx="-1.060586e-05" - originy="-9.4055176e-07" />v1.1.4v1.1 Date: Wed, 31 Jan 2024 15:40:57 +0100 Subject: [PATCH 019/341] Bump diverse module versions --- modules.json | 16 +++--- modules/nf-core/abricate/run/meta.yml | 2 +- modules/nf-core/ampir/main.nf | 23 +++++++++ modules/nf-core/ampir/meta.yml | 2 +- .../dumpsoftwareversions/environment.yml | 2 +- .../custom/dumpsoftwareversions/main.nf | 4 +- .../dumpsoftwareversions/tests/main.nf.test | 7 ++- .../tests/main.nf.test.snap | 50 +++++++++++-------- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 6 +-- modules/nf-core/multiqc/meta.yml | 1 - modules/nf-core/multiqc/tests/main.nf.test | 48 ++++++++++++------ modules/nf-core/prokka/main.nf | 2 +- modules/nf-core/pyrodigal/environment.yml | 4 +- modules/nf-core/pyrodigal/main.nf | 16 ++++++ modules/nf-core/pyrodigal/meta.yml | 2 +- modules/nf-core/untar/environment.yml | 4 +- 17 files changed, 132 insertions(+), 59 deletions(-) diff --git a/modules.json b/modules.json index 7d0e6f70..942fc910 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "02dd89c60aa318ad8e8b6060856e90cb66481d2c", "installed_by": ["modules"] }, "ampcombi": { @@ -17,7 +17,7 @@ }, "ampir": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "8534344b57d22107b9a3829c92da71cb2b1329a8", "installed_by": ["modules"] }, "amplify/predict": { @@ -63,7 +63,7 @@ }, "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", + "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", "installed_by": ["modules"] }, "deeparg/downloaddata": { @@ -98,7 +98,7 @@ }, "gunzip": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", "installed_by": ["modules"] }, "hamronization/abricate": { @@ -143,7 +143,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "4ab13872435962dadc239979554d13709e20bf29", + "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", "installed_by": ["modules"] }, "prodigal": { @@ -153,12 +153,12 @@ }, "prokka": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "49ebda931c36c2b282f7958d00e1236b751f1031", "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "0e70547d116de782ec3825f1a449a56abb894482", "installed_by": ["modules"] }, "rgi/main": { @@ -173,7 +173,7 @@ }, "untar": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "e719354ba77df0a1bd310836aa2039b45c29d620", "installed_by": ["modules"] } } diff --git a/modules/nf-core/abricate/run/meta.yml b/modules/nf-core/abricate/run/meta.yml index 118f8219..9c5f2177 100644 --- a/modules/nf-core/abricate/run/meta.yml +++ b/modules/nf-core/abricate/run/meta.yml @@ -3,7 +3,7 @@ description: Screen assemblies for antimicrobial resistance against multiple dat keywords: - bacteria - assembly - - antimicrobial reistance + - antimicrobial resistance tools: - abricate: description: Mass screening of contigs for antibiotic resistance genes diff --git a/modules/nf-core/ampir/main.nf b/modules/nf-core/ampir/main.nf index dc5169c8..4a899fdd 100644 --- a/modules/nf-core/ampir/main.nf +++ b/modules/nf-core/ampir/main.nf @@ -44,4 +44,27 @@ process AMPIR { writeLines(version_ampir, f) close(f) """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + if ("$faa" == "${prefix}.faa") error "Input and output names are the same, set prefix in module configuration to disambiguate!" + """ + #!/usr/bin/env Rscript + library(ampir) + + t <- file("${prefix}.tsv", "w") + close(t) + + a <- file("${prefix}.faa", "w") + close(a) + + version_file_path <- "versions.yml" + version_ampir <- paste(unlist(packageVersion("ampir")), collapse = ".") + f <- file(version_file_path, "w") + writeLines('"${task.process}":', f) + writeLines(" ampir: ", f, sep = "") + writeLines(version_ampir, f) + close(f) + """ } diff --git a/modules/nf-core/ampir/meta.yml b/modules/nf-core/ampir/meta.yml index 627ab128..231cec54 100644 --- a/modules/nf-core/ampir/meta.yml +++ b/modules/nf-core/ampir/meta.yml @@ -31,7 +31,7 @@ input: description: Minimum protein length for which predictions will be generated pattern: "[0-9]+" - min_probability: - type: number + type: float description: Cut-off for AMP prediction pattern: "[0-9].[0-9]+" output: diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml index f0c63f69..9b3272bc 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/environment.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.17 + - bioconda::multiqc=1.19 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index 7685b33c..f2187611 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -4,8 +4,8 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : - 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : + 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test index eec1db10..b1e1630b 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test @@ -31,7 +31,12 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out).match() } + { assert snapshot( + process.out.versions, + file(process.out.mqc_yml[0]).readLines()[0..10], + file(process.out.yml[0]).readLines()[0..7] + ).match() + } ) } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap index 4274ed57..5f59a936 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap @@ -1,27 +1,33 @@ { "Should run without failures": { "content": [ - { - "0": [ - "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" - ], - "1": [ - "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" - ], - "2": [ - "versions.yml:md5,3843ac526e762117eedf8825b40683df" - ], - "mqc_yml": [ - "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" - ], - "versions": [ - "versions.yml:md5,3843ac526e762117eedf8825b40683df" - ], - "yml": [ - "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" - ] - } + [ + "versions.yml:md5,76d454d92244589d32455833f7c1ba6d" + ], + [ + "data: \"\\n

Process Name \\", + " \\ Software Version
CUSTOM_DUMPSOFTWAREVERSIONSpython3.11.7
yaml5.4.1
TOOL1tool10.11.9
TOOL2tool21.9
WorkflowNextflow
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
File typeConventional base calls
\\n \\n \\n \\n \\n \\n \\n \\n\\", + " \\n\\n\\n \\n \\n\\", + " \\ \\n\\n\\n\\n \\n \\", + " \\ \\n \\n\\n\\n\\n\\", + " \\n\\n \\n \\n\\", + " \\ \\n\\n\\n\\n\\n\\n \\n\\", + " \\ \\n \\n\\n\\n\\n\\", + " \\n\\n \\n \\n\\" + ], + [ + "CUSTOM_DUMPSOFTWAREVERSIONS:", + " python: 3.11.7", + " yaml: 5.4.1", + "TOOL1:", + " tool1: 0.11.9", + "TOOL2:", + " tool2: '1.9'", + "Workflow:" + ] ], - "timestamp": "2023-11-03T14:43:22.157011" + "timestamp": "2024-01-09T23:01:18.710682" } -} +} \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index bc0bdb5b..7625b752 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.18 + - bioconda::multiqc=1.19 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 00cc48d2..1b9f7c43 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.18--pyhdfd78af_0' : - 'biocontainers/multiqc:1.18--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : + 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -43,7 +43,7 @@ process MULTIQC { stub: """ - touch multiqc_data + mkdir multiqc_data touch multiqc_plots touch multiqc_report.html diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index f1aa660e..45a9bc35 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,4 +1,3 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: multiqc description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index c2dad217..d0438eda 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -7,12 +7,9 @@ nextflow_process { tag "modules_nfcore" tag "multiqc" - test("MULTIQC: FASTQC") { + test("sarscov2 single-end [fastqc]") { when { - params { - outdir = "$outputDir" - } process { """ input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) @@ -26,20 +23,17 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.report.get(0)).exists() }, - { assert path(process.out.data.get(0)).exists() }, - { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, + { assert process.out.data[0] ==~ ".*/multiqc_data" }, + { assert snapshot(process.out.versions).match("versions") } ) } } - test("MULTIQC: FASTQC and a config file") { + test("sarscov2 single-end [fastqc] [config]") { when { - params { - outdir = "$outputDir" - } process { """ input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) @@ -53,9 +47,35 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.report.get(0)).exists() }, - { assert path(process.out.data.get(0)).exists() }, - { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, + { assert process.out.data[0] ==~ ".*/multiqc_data" }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 single-end [fastqc] - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = [] + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.report.collect { file(it).getName() } + + process.out.data.collect { file(it).getName() } + + process.out.plots.collect { file(it).getName() } + + process.out.versions ).match() } ) } diff --git a/modules/nf-core/prokka/main.nf b/modules/nf-core/prokka/main.nf index 3ebf60bd..adfda037 100644 --- a/modules/nf-core/prokka/main.nf +++ b/modules/nf-core/prokka/main.nf @@ -4,7 +4,7 @@ process PROKKA { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/prokka%3A1.14.6--pl5321hdfd78af_4' : + 'https://depot.galaxyproject.org/singularity/prokka:1.14.6--pl5321hdfd78af_4' : 'biocontainers/prokka:1.14.6--pl5321hdfd78af_4' }" input: diff --git a/modules/nf-core/pyrodigal/environment.yml b/modules/nf-core/pyrodigal/environment.yml index 8d3107b9..a0dad862 100644 --- a/modules/nf-core/pyrodigal/environment.yml +++ b/modules/nf-core/pyrodigal/environment.yml @@ -1,4 +1,6 @@ -name: pyrodigal +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "pyrodigal" channels: - conda-forge - bioconda diff --git a/modules/nf-core/pyrodigal/main.nf b/modules/nf-core/pyrodigal/main.nf index 08a4d279..9b898574 100644 --- a/modules/nf-core/pyrodigal/main.nf +++ b/modules/nf-core/pyrodigal/main.nf @@ -41,4 +41,20 @@ process PYRODIGAL { pyrodigal: \$(echo \$(pyrodigal --version 2>&1 | sed 's/pyrodigal v//')) END_VERSIONS """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.gff.gz + touch ${prefix}.fna.gz + touch ${prefix}.faa.gz + touch ${prefix}.score.gz + touch versions.yml + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + pyrodigal: \$(echo \$(pyrodigal --version 2>&1 | sed 's/pyrodigal v//')) + END_VERSIONS + """ } diff --git a/modules/nf-core/pyrodigal/meta.yml b/modules/nf-core/pyrodigal/meta.yml index 969efa40..024d04ff 100644 --- a/modules/nf-core/pyrodigal/meta.yml +++ b/modules/nf-core/pyrodigal/meta.yml @@ -12,7 +12,7 @@ tools: documentation: "https://pyrodigal.readthedocs.org/" tool_dev_url: "https://github.com/althonos/pyrodigal/" doi: "10.21105/joss.04296" - licence: "['GPL v3']" + licence: ["GPL v3"] input: - meta: type: map diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index d6917da3..0c9cbb10 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -1,9 +1,11 @@ name: untar + channels: - conda-forge - bioconda - defaults + dependencies: - - conda-forge::sed=4.7 - conda-forge::grep=3.11 + - conda-forge::sed=4.7 - conda-forge::tar=1.34 From 1885f0ff957235a0a4afa01e8251d147467793fc Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 31 Jan 2024 15:53:00 +0100 Subject: [PATCH 020/341] Update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9990e33a..62dd60e1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -19,7 +19,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | ------- | ---------------- | ----------- | | DeepARG | 1.0.2 | 1.0.4 | | DeepBGC | 0.1.30 | 0.1.31 | -| MultiQC | 1.15 | 1.18 | +| MultiQC | 1.15 | 1.19 | ### `Deprecated` From 696407f7216c7d504fa95643b25c796419332bf8 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 10:26:26 +0100 Subject: [PATCH 021/341] Fix linting --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 12512df2..6947d82a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -271,7 +271,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.00001, + "default": 0.000001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" From f21af236326404f0c0a161bf21da7c29ef66d83c Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 7 Feb 2024 10:53:45 +0000 Subject: [PATCH 022/341] [automated] Fix linting with Prettier --- .devcontainer/devcontainer.json | 8 ++++---- .github/workflows/download_pipeline.yml | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4a9bc5c7..4ecfbfe3 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -18,11 +18,11 @@ "python.linting.flake8Path": "/opt/conda/bin/flake8", "python.linting.pycodestylePath": "/opt/conda/bin/pycodestyle", "python.linting.pydocstylePath": "/opt/conda/bin/pydocstyle", - "python.linting.pylintPath": "/opt/conda/bin/pylint", + "python.linting.pylintPath": "/opt/conda/bin/pylint" }, // Add the IDs of extensions you want installed when the container is created. - "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"], - }, - }, + "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"] + } + } } diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 8611458a..8a330045 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -64,4 +64,4 @@ jobs: env: NXF_SINGULARITY_CACHEDIR: ./ NXF_SINGULARITY_HOME_MOUNT: true - run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results From ea7f172b3d98f05056c91f738ccb76de48ac1e08 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 12:46:40 +0100 Subject: [PATCH 023/341] Deactivate deepARG from tests --- CHANGELOG.md | 2 +- conf/test.config | 4 ++++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9990e33a..b44270d8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,7 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) - [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) -- [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.11.1. (by @jfy133) +- [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133) ### `Fixed` diff --git a/conf/test.config b/conf/test.config index 797e2935..f56853e1 100644 --- a/conf/test.config +++ b/conf/test.config @@ -30,5 +30,9 @@ params { // Database download regularly fails due to server downtime // Tested instead with -profile test_deeparg to allow checking of other tools + // Skip deepARG for now to due incompatibility with container image with new Nextflow container options + arg_skip_deeparg = false + + run_amp_screening = true } From 8ccd1b15e6982c503ed066c5d67454ee957c19a9 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 21:41:58 +0100 Subject: [PATCH 024/341] Update DEEPARG modules to make compatible with new Nextflow docker userEmulation options --- conf/modules.config | 1 + modules.json | 4 +-- modules/nf-core/deeparg/downloaddata/main.nf | 22 +++++++++++++--- modules/nf-core/deeparg/predict/main.nf | 27 +++++++++++++++++--- 4 files changed, 46 insertions(+), 8 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index d2d22273..b2f3956a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -202,6 +202,7 @@ process { } withName: DEEPARG_DOWNLOADDATA { + containerOptions = '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' publishDir = [ path: { "${params.outdir}/databases/deeparg" }, mode: params.publish_dir_mode, diff --git a/modules.json b/modules.json index 0da10e97..352acc05 100644 --- a/modules.json +++ b/modules.json @@ -68,12 +68,12 @@ }, "deeparg/downloaddata": { "branch": "master", - "git_sha": "045be63d4c76c2cf4e7ca263e8c2b5fbce2ab070", + "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", - "git_sha": "045be63d4c76c2cf4e7ca263e8c2b5fbce2ab070", + "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", "installed_by": ["modules"] }, "deepbgc/download": { diff --git a/modules/nf-core/deeparg/downloaddata/main.nf b/modules/nf-core/deeparg/downloaddata/main.nf index f5688b96..787c0027 100644 --- a/modules/nf-core/deeparg/downloaddata/main.nf +++ b/modules/nf-core/deeparg/downloaddata/main.nf @@ -5,12 +5,16 @@ process DEEPARG_DOWNLOADDATA { container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' : 'biocontainers/deeparg:1.0.4--pyhdfd78af_0' }" + /* - We have to force singularity to run with -B to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). + We have to force docker/singularity to mount a fake file to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). Original report: https://github.com/nf-core/funcscan/issues/23 */ - containerOptions { "${workflow.containerEngine}" == 'singularity' ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : '' } - + containerOptions { + "${workflow.containerEngine}" == 'singularity' ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : + "${workflow.containerEngine}" == 'docker' ? '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : + '' + } input: @@ -42,4 +46,16 @@ process DEEPARG_DOWNLOADDATA { deeparg: $VERSION END_VERSIONS """ + + stub: + def args = task.ext.args ?: '' + def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + """ + mkdir db/ + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + deeparg: $VERSION + END_VERSIONS + """ } diff --git a/modules/nf-core/deeparg/predict/main.nf b/modules/nf-core/deeparg/predict/main.nf index 4fca811d..20fd0a93 100644 --- a/modules/nf-core/deeparg/predict/main.nf +++ b/modules/nf-core/deeparg/predict/main.nf @@ -6,11 +6,16 @@ process DEEPARG_PREDICT { container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/deeparg:1.0.4--pyhdfd78af_0' : 'biocontainers/deeparg:1.0.4--pyhdfd78af_0' }" + /* - We have to force singularity to run with -B to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). - Original report: https://github.com/nf-core/funcscan/issues/23 + We have to force docker/singularity to mount a fake file to allow reading of a problematic file with borked read-write permissions in an upstream dependency (theanos). + Original report: https://github.com/nf-core/funcscan/issues/23 */ - containerOptions { "${workflow.containerEngine}" == 'singularity' ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : '' } + containerOptions { + "${workflow.containerEngine}" == 'singularity' ? '-B $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : + "${workflow.containerEngine}" == 'docker' ? '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' : + '' + } input: tuple val(meta), path(fasta), val(model) @@ -52,4 +57,20 @@ process DEEPARG_PREDICT { deeparg: $VERSION END_VERSIONS """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def VERSION='1.0.4' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + """ + touch ${prefix}.align.daa + touch ${prefix}.align.daa.tsv + touch ${prefix}.mapping.ARG + touch ${prefix}.mapping.potential.ARG + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + deeparg: $VERSION + END_VERSIONS + """ } From 0619e1d84ba6553f87b9a7086997ee6b2bc52a41 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 21:42:44 +0100 Subject: [PATCH 025/341] Update test profile to always run DEEPARG as should be working now --- conf/test.config | 6 ------ 1 file changed, 6 deletions(-) diff --git a/conf/test.config b/conf/test.config index f56853e1..724fd58f 100644 --- a/conf/test.config +++ b/conf/test.config @@ -27,12 +27,6 @@ params { run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' - // Database download regularly fails due to server downtime - // Tested instead with -profile test_deeparg to allow checking of other tools - - // Skip deepARG for now to due incompatibility with container image with new Nextflow container options - arg_skip_deeparg = false - run_amp_screening = true } From 120c95f1722101845274e0fce051e539d3063958 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 21:49:31 +0100 Subject: [PATCH 026/341] Python linting --- bin/comBGC.py | 95 +++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 74 insertions(+), 21 deletions(-) diff --git a/bin/comBGC.py b/bin/comBGC.py index 81f1eb3b..b8ac8184 100755 --- a/bin/comBGC.py +++ b/bin/comBGC.py @@ -47,7 +47,10 @@ # Initialize parser parser = argparse.ArgumentParser( - prog="comBGC", formatter_class=argparse.RawTextHelpFormatter, description=(welcome), add_help=True + prog="comBGC", + formatter_class=argparse.RawTextHelpFormatter, + description=(welcome), + add_help=True, ) # Input options @@ -85,8 +88,12 @@ sample). Can only be used if --input is not specified.""", type=str, ) -parser.add_argument("-vv", "--verbose", help="increase output verbosity", action="store_true") -parser.add_argument("-v", "--version", help="show version number and exit", action="store_true") +parser.add_argument( + "-vv", "--verbose", help="increase output verbosity", action="store_true" +) +parser.add_argument( + "-v", "--version", help="show version number and exit", action="store_true" +) # Get command line arguments args = parser.parse_args() @@ -131,7 +138,9 @@ # Make sure that at least one input argument is given if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): - exit("Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help") + exit( + "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" + ) ######################## # ANTISMASH FUNCTIONS @@ -215,15 +224,23 @@ def antismash_workflow(antismash_paths): kcb_files = [] if kcb_path: - kcb_files = [file for file in os.listdir(kcb_path) if file.startswith("c") and file.endswith(".txt")] + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[-2] # Assuming file name equals sample name + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name if verbose: print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") with open(gbk_path) as gbk: - for record in SeqIO.parse(gbk, "genbank"): # GBK records are contigs in this case + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case # Initiate variables per contig cluster_num = 1 antismash_out_line = {} @@ -261,7 +278,9 @@ def antismash_workflow(antismash_paths): "InterPro_ID": "NA", } antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat([antismash_out, antismash_out_line], ignore_index=True) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) antismash_out_line = {} # Reset variables per BGC @@ -281,7 +300,9 @@ def antismash_workflow(antismash_paths): elif feature.qualifiers["contig_edge"] == ["False"]: BGC_complete = "Yes" - BGC_start = feature.location.start + 1 # +1 because zero-based start position + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position BGC_end = feature.location.end BGC_length = feature.location.end - feature.location.start + 1 @@ -292,22 +313,32 @@ def antismash_workflow(antismash_paths): record.id, str(cluster_num) ) # Check if this filename is among the knownclusterblast files if kcb_file in kcb_files: - MIBiG_IDs = ";".join(parse_knownclusterblast(os.path.join(kcb_path, kcb_file))) + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) if MIBiG_IDs != "": MIBiG_ID = MIBiG_IDs cluster_num += 1 # Count functional CDSs (no pseudogenes) and get the PFAM annotation elif ( - feature.type == "CDS" and "translation" in feature.qualifiers.keys() and BGC_start != "" + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if feature.location.end <= BGC_end: # Make sure CDS is within the current BGC region + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region if "locus_tag" in feature.qualifiers: CDS_ID.append(feature.qualifiers["locus_tag"][0]) CDS_count += 1 if "sec_met_domain" in feature.qualifiers.keys(): for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search("(.+) \(E-value", PFAM_domain).group(1) + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) PFAM_domains.append(PFAM_domain_name) # Create dictionary of BGC info @@ -332,7 +363,9 @@ def antismash_workflow(antismash_paths): if BGC_start != "": # Only keep records with BGCs antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat([antismash_out, antismash_out_line], ignore_index=True) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) # Reset variables per BGC CDS_ID = [] @@ -413,7 +446,11 @@ def deepbgc_workflow(deepbgc_path): deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) # Add relevant deepBGC output columns per BGC - deepbgc_df = pd.read_csv(deepbgc_path, sep="\t").drop(deepbgc_unused_cols, axis=1).rename(columns=deepbgc_map_dict) + deepbgc_df = ( + pd.read_csv(deepbgc_path, sep="\t") + .drop(deepbgc_unused_cols, axis=1) + .rename(columns=deepbgc_map_dict) + ) deepbgc_df["Sample_ID"] = sample deepbgc_df["Prediction_tool"] = "deepBGC" deepbgc_df["BGC_complete"] = "NA" @@ -511,7 +548,11 @@ def gecco_workflow(gecco_paths): # Add sample information sample = tsv_path.split("/")[-1].split(".")[0] - gecco_df = pd.read_csv(tsv_path, sep="\t").drop(unused_cols, axis=1).rename(columns=map_dict) + gecco_df = ( + pd.read_csv(tsv_path, sep="\t") + .drop(unused_cols, axis=1) + .rename(columns=map_dict) + ) # Fill columns (1 row per BGC) gecco_df["Sample_ID"] = sample @@ -524,7 +565,9 @@ def gecco_workflow(gecco_paths): # Add column 'InterPro_ID' for gbk_path in gbk_paths: bgc_id = gbk_path.split("/")[-1][0:-4] - gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID(gbk_path) + gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( + gbk_path + ) # Add empty columns with no output from GECCO gecco_df["BGC_complete"] = "NA" @@ -551,7 +594,11 @@ def gecco_workflow(gecco_paths): if __name__ == "__main__": if input_antismash: - tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco} + tools = { + "antiSMASH": input_antismash, + "deepBGC": input_deepbgc, + "GECCO": input_gecco, + } elif dir_antismash: tools = {"antiSMASH": dir_antismash} else: @@ -578,7 +625,9 @@ def gecco_workflow(gecco_paths): antismash_paths = prepare_multisample_input_antismash(dir_antismash) for input_antismash in antismash_paths: summary_antismash_temp = antismash_workflow(input_antismash) - summary_antismash = pd.concat([summary_antismash, summary_antismash_temp]) + summary_antismash = pd.concat( + [summary_antismash, summary_antismash_temp] + ) else: summary_antismash = antismash_workflow(input_antismash) elif tool == "deepBGC": @@ -589,11 +638,15 @@ def gecco_workflow(gecco_paths): # Summarize and sort data frame summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) summary_all.sort_values( - by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], axis=0, inplace=True + by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], + axis=0, + inplace=True, ) # Write results to TSV if not os.path.exists(outdir): os.makedirs(outdir) - summary_all.to_csv(os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False) + summary_all.to_csv( + os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False + ) print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) From 996b754b3d2bed858ede345ae357afd7f0d88582 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 21:51:58 +0100 Subject: [PATCH 027/341] Fix prettier linting --- nextflow.config | 4 ++-- subworkflows/local/amp.nf | 4 ++-- subworkflows/local/arg.nf | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/nextflow.config b/nextflow.config index 2c485ed2..92d87718 100644 --- a/nextflow.config +++ b/nextflow.config @@ -229,9 +229,9 @@ try { // Load nf-core/funcscan custom profiles from different institutions. try { - includeConfig "${params.custom_config_base}/pipeline/funcscan.config" + includeConfig "${params.custom_config_base}/pipeline/funcscan.config" } catch (Exception e) { - System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") + System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") } profiles { diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 6add2e7f..1e641893 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -109,10 +109,10 @@ workflow AMP { input: [ it[0] ] summary: it[1] } - + ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary']) .combine(ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true)) - + TABIX_BGZIP(ch_tabix_input) emit: diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 2a63025e..17945a7c 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -24,7 +24,7 @@ workflow ARG { main: ch_versions = Channel.empty() - // Prepare HAMRONIZATION reporting channel + // Prepare HAMRONIZATION reporting channel ch_input_to_hamronization_summarize = Channel.empty() // AMRfinderplus run From f31d0676641d353e951d05205fe7f970a7556c2b Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 7 Feb 2024 21:55:52 +0100 Subject: [PATCH 028/341] Linter missed python lines --- bin/comBGC.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/bin/comBGC.py b/bin/comBGC.py index b8ac8184..a492af97 100755 --- a/bin/comBGC.py +++ b/bin/comBGC.py @@ -39,8 +39,8 @@ ........................ This tool aggregates the results of BGC prediction tools: antiSMASH, deepBGC, and GECCO - For detailed usage documentation please - refer to https://nf-co.re/funcscan + For detailed usage documentation please refer + to https://nf-co.re/funcscan .........................................................""".format( version=tool_version ) From d4a3e0ba0baa93ced2692825c2f2cb1cd040d6e0 Mon Sep 17 00:00:00 2001 From: "James A. 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zB~&WdT}RkRhkAJ_B!1QDEerCwPRHq zfyQ7swYwv>nM_L(SjqDSvx@*g@>s1($IwfZA&PxWHXS`F5677q=tC_b%Mb@y#C8d? z!U9rkUr5eMK#L-#7!>fVb!zzT*>(FMa-{DZX}-}uPJHj3p)??%j9!(%myiJKVK^v= zbX1e7)|3ML#rHURM_aSSc!q}7*45%HW&xJ1!9H49IO=>#iqP3!Jus0udCKK#gFy7r z!H9IPtYw&ij*I3_5K8 zDcNi;w+uP}9oC6fIqj-E8;z<}KQ zwm~KHu2MS(f4)}4Asp^cmwPt?!3l`Aq14NugS`es5kTSrCRZy(b5FF7XP~#jKS$F3;Q(bhyK^Zge|V8WkYopqp$$-ffq zdRAB`G*0&tmbrf-rRR>6Z4gNCH|d{(aY!bYY5q_kf0!;i5o6Orl(-E?_o+qpd#t3Z zQzGbWCNB+?sw3}$f)+YX}I;fV6uSs>EM8Gb1S38Sz(ppT;^6kHvI*zV zjspb8(;04zWMi4wQ3|OWG_11C2tMWsALB;UXP9<}D3v5HW*n96ZP(g2@N9s>08SYKA`D)t7 z4oM8g2|eUa?oq5igc+Ytst)&A!02SGQ)pCTDxJ<}^h zyl`-i{ohlEgKB-q3;zq=Cg7lX{^AuZ#9t5{5Drq@zjQ!ge-N$rhAig4;B5j9s`bIo i|MZuR@LyNpg9`+yM>pTz1IR!e4%(8Pc6D>k>3;yq<)hmG From 7717d36a52aa44bc654d05f5035493cfe4e47ee4 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 8 Feb 2024 14:26:27 +0100 Subject: [PATCH 031/341] Update bakta --- modules/nf-core/bakta/bakta/environment.yml | 2 +- modules/nf-core/bakta/bakta/main.nf | 4 ++-- modules/nf-core/bakta/baktadbdownload/environment.yml | 2 +- modules/nf-core/bakta/baktadbdownload/main.nf | 4 ++-- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml index 07a11d86..a244a7f9 100644 --- a/modules/nf-core/bakta/bakta/environment.yml +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::bakta=1.8.2 + - bioconda::bakta=1.9.2 diff --git a/modules/nf-core/bakta/bakta/main.nf b/modules/nf-core/bakta/bakta/main.nf index acac0557..622bbfac 100644 --- a/modules/nf-core/bakta/bakta/main.nf +++ b/modules/nf-core/bakta/bakta/main.nf @@ -4,8 +4,8 @@ process BAKTA_BAKTA { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bakta:1.8.2--pyhdfd78af_0' : - 'biocontainers/bakta:1.8.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/bakta:1.9.2--pyhdfd78af_0' : + 'biocontainers/bakta:1.9.2--pyhdfd78af_0' }" input: tuple val(meta), path(fasta) diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index 08136465..4b108a6a 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::bakta=1.8.2 + - bioconda::bakta=1.9.2 diff --git a/modules/nf-core/bakta/baktadbdownload/main.nf b/modules/nf-core/bakta/baktadbdownload/main.nf index 20efcbbb..987c67ba 100644 --- a/modules/nf-core/bakta/baktadbdownload/main.nf +++ b/modules/nf-core/bakta/baktadbdownload/main.nf @@ -3,8 +3,8 @@ process BAKTA_BAKTADBDOWNLOAD { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bakta:1.8.2--pyhdfd78af_0' : - 'biocontainers/bakta:1.8.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/bakta:1.9.2--pyhdfd78af_0' : + 'biocontainers/bakta:1.9.2--pyhdfd78af_0' }" output: path "db*" , emit: db From be355c8ff7384af5ef66653ccd0a5754795ed1a4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Matthias=20H=C3=B6rtenhuber?= Date: Thu, 8 Feb 2024 13:57:07 +0000 Subject: [PATCH 032/341] update bakta/bakta --- modules.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules.json b/modules.json index 352acc05..0195f4be 100644 --- a/modules.json +++ b/modules.json @@ -47,7 +47,7 @@ }, "bakta/bakta": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "bacae7f0c22948c6e34fa001be4481985851282f", "installed_by": ["modules"] }, "bakta/baktadbdownload": { From 646cb2d8850834cfa44be693bccd730314de628b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Matthias=20H=C3=B6rtenhuber?= Date: Thu, 8 Feb 2024 14:00:26 +0000 Subject: [PATCH 033/341] update bakta/baktadbdownload --- modules.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules.json b/modules.json index 0195f4be..88ba0dec 100644 --- a/modules.json +++ b/modules.json @@ -52,7 +52,7 @@ }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "bacae7f0c22948c6e34fa001be4481985851282f", "installed_by": ["modules"] }, "bioawk": { From a43ef8f17b5fd42c39414587c5410d3cdfdb0d41 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 8 Feb 2024 15:47:32 +0100 Subject: [PATCH 034/341] Skip deeparg + amrfinderplus on bakta CI run to fix out-of-space error --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 46e5b001..1f2c2667 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -29,7 +29,7 @@ jobs: parameters: - "--annotation_tool prodigal" - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" + - "--annotation_tool bakta --annotation_bakta_db_downloadtype light --arg_skip_deeparg --arg_skip_amrfinderplus" # Skip deeparg and amrfinderplus due to otherwise running out of space on GitHub Actions steps: - name: Check out pipeline code From 3d4a700c7eebe454aa33b49d5e313de0324c8c58 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Fri, 9 Feb 2024 09:18:18 +0000 Subject: [PATCH 035/341] Set ampcombi cutoff as integer --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 92d87718..b477ce88 100644 --- a/nextflow.config +++ b/nextflow.config @@ -87,7 +87,7 @@ params { amp_hmmsearch_savedomains = false amp_ampcombi_db = null - amp_ampcombi_cutoff = 0.0 + amp_ampcombi_cutoff = 0 // ARG options run_arg_screening = false From c268864c3919de4e40bb6941ee81cebecafb38ff Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Fri, 9 Feb 2024 11:29:21 +0000 Subject: [PATCH 036/341] Apply suggestions from code review [skip ci] Co-authored-by: James A. Fellows Yates --- CHANGELOG.md | 2 +- conf/modules.config | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b44270d8..ea1bcbae 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,7 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) - [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) -- [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133) +- [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133, @jasmezz) ### `Fixed` diff --git a/conf/modules.config b/conf/modules.config index b2f3956a..d2d22273 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -202,7 +202,6 @@ process { } withName: DEEPARG_DOWNLOADDATA { - containerOptions = '-v $(which bash):/usr/local/lib/python2.7/site-packages/Theano-0.8.2-py2.7.egg-info/PKG-INFO' publishDir = [ path: { "${params.outdir}/databases/deeparg" }, mode: params.publish_dir_mode, From a0902898277f25e711a5eae07c47f46ff9810248 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 12 Feb 2024 15:24:45 +0100 Subject: [PATCH 037/341] Add bakta `metagenome` parameter, fix defaults in schema --- conf/modules.config | 3 ++- nextflow.config | 1 + nextflow_schema.json | 15 +++++++++++++-- 3 files changed, 16 insertions(+), 3 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index d2d22273..d2eceedb 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -112,7 +112,8 @@ process { params.annotation_bakta_skipsorf ? '--skip-sorf' : '', params.annotation_bakta_gap ? '' : '--skip-gap', params.annotation_bakta_ori ? '' : '--skip-ori', - params.annotation_bakta_activate_plot ? '' : '--skip-plot' + params.annotation_bakta_activate_plot ? '' : '--skip-plot', + params.annotation_bakta_metagenome ? '--meta' : '' ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index b477ce88..0c819233 100644 --- a/nextflow.config +++ b/nextflow.config @@ -52,6 +52,7 @@ params { annotation_bakta_gap = false annotation_bakta_ori = false annotation_bakta_activate_plot = false + annotation_bakta_metagenome = true annotation_prokka_singlemode = false annotation_prokka_rawproduct = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 6947d82a..8592d6f0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -106,7 +106,8 @@ "description": "Download full or light version of the Bakta database if not supplying own database.", "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by modifying the `annotation_bakta_db_downloadtype` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n> Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`", "fa_icon": "fas fa-database", - "enum": ["full", "light"] + "enum": ["full", "light"], + "default": "full" }, "annotation_bakta_mincontiglen": { "type": "integer", @@ -125,6 +126,15 @@ "maximum": 25, "fa_icon": "fas fa-border-all" }, + "annotation_bakta_metagenome": { + "type": "boolean", + "default": true, + "description": "Run bakta in metagenome mode.", + "help_text": "Specify that input nucleotide sequences are treated as metegenomic. This often recovers longer CDSs for short contigs or low quality sequences. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", + "minimum": 1, + "maximum": 25, + "fa_icon": "fas fa-dna" + }, "annotation_bakta_gram": { "type": "string", "default": "?", @@ -301,7 +311,8 @@ "type": "boolean", "fa_icon": "far fa-check-circle", "description": "Force contig name to Genbank/ENA/DDJB naming rules.", - "help_text": "Force the contig headers to conform to the Genbank/ENA/DDJB contig header standards. This is activated in combination with `--centre [X]` when contig headers supplied by the user are non-conforming and therefore need to be renamed before Prokka can start annotation. This flag activates `--genes --mincontiglen 200`. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--compliant`" + "help_text": "Force the contig headers to conform to the Genbank/ENA/DDJB contig header standards. This is activated in combination with `--centre [X]` when contig headers supplied by the user are non-conforming and therefore need to be renamed before Prokka can start annotation. This flag activates `--genes --mincontiglen 200`. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--compliant`", + "default": true }, "annotation_prokka_addgenes": { "type": "boolean", From 7bd612580cb6f739a38e5b4d45849cb972a80a2f Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 12 Feb 2024 15:34:08 +0100 Subject: [PATCH 038/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9f055291..88cc3249 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) - [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) - [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133, @jasmezz) +- [#338](https://github.com/nf-core/funcscan/pull/338) Add `--metagenome` parameter for Bakta. (by @jasmezz) ### `Fixed` From 497a4deb77eb2078d37bcb20fd63614461a73a7b Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 12 Feb 2024 16:15:05 +0100 Subject: [PATCH 039/341] Rename `metagenome true` into `singlemode false` [skip ci] --- conf/modules.config | 4 ++-- nextflow.config | 2 +- nextflow_schema.json | 20 ++++++++++---------- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index d2eceedb..aad4d949 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -95,6 +95,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ + params.annotation_bakta_singlemode ? '' : '--meta', "--min-contig-length ${params.annotation_bakta_mincontiglen}", "--translation-table ${params.annotation_bakta_translationtable}", "--gram ${params.annotation_bakta_gram}", @@ -112,8 +113,7 @@ process { params.annotation_bakta_skipsorf ? '--skip-sorf' : '', params.annotation_bakta_gap ? '' : '--skip-gap', params.annotation_bakta_ori ? '' : '--skip-ori', - params.annotation_bakta_activate_plot ? '' : '--skip-plot', - params.annotation_bakta_metagenome ? '--meta' : '' + params.annotation_bakta_activate_plot ? '' : '--skip-plot' ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index 0c819233..b15a01df 100644 --- a/nextflow.config +++ b/nextflow.config @@ -34,6 +34,7 @@ params { annotation_bakta_db_localpath = null annotation_bakta_db_downloadtype = 'full' + annotation_bakta_singlemode = false annotation_bakta_mincontiglen = 1 annotation_bakta_translationtable = 11 annotation_bakta_gram = '?' @@ -52,7 +53,6 @@ params { annotation_bakta_gap = false annotation_bakta_ori = false annotation_bakta_activate_plot = false - annotation_bakta_metagenome = true annotation_prokka_singlemode = false annotation_prokka_rawproduct = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 8592d6f0..551d1bfb 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -109,6 +109,15 @@ "enum": ["full", "light"], "default": "full" }, + "annotation_bakta_singlemode": { + "type": "boolean", + "default": false, + "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", + "help_text": "By default, Bakta's --meta mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Bakta will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", + "minimum": 1, + "maximum": 25, + "fa_icon": "fas fa-dna" + }, "annotation_bakta_mincontiglen": { "type": "integer", "default": 1, @@ -126,15 +135,6 @@ "maximum": 25, "fa_icon": "fas fa-border-all" }, - "annotation_bakta_metagenome": { - "type": "boolean", - "default": true, - "description": "Run bakta in metagenome mode.", - "help_text": "Specify that input nucleotide sequences are treated as metegenomic. This often recovers longer CDSs for short contigs or low quality sequences. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", - "minimum": 1, - "maximum": 25, - "fa_icon": "fas fa-dna" - }, "annotation_bakta_gram": { "type": "string", "default": "?", @@ -246,7 +246,7 @@ "annotation_prokka_singlemode": { "type": "boolean", "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", - "help_text": "By default, Prokka's --metagenome mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use it's default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", + "help_text": "By default, Prokka's --metagenome mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", "fa_icon": "fas fa-braille" }, "annotation_prokka_rawproduct": { From b0317a24c34a18a30d5ab2ed82e40c12262d22a1 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 12 Feb 2024 16:38:02 +0100 Subject: [PATCH 040/341] Update nextflow_schema.json --- nextflow_schema.json | 1 - 1 file changed, 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 551d1bfb..c0b5f623 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -111,7 +111,6 @@ }, "annotation_bakta_singlemode": { "type": "boolean", - "default": false, "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", "help_text": "By default, Bakta's --meta mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Bakta will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", "minimum": 1, From 9a83cf1b4683b4583cdf9133ec3e54bb41eb756e Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Mon, 12 Feb 2024 16:27:15 +0000 Subject: [PATCH 041/341] Update CHANGELOG.md [skip ci] Co-authored-by: James A. Fellows Yates --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 88cc3249..b8147b46 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,7 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) - [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) - [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133, @jasmezz) -- [#338](https://github.com/nf-core/funcscan/pull/338) Add `--metagenome` parameter for Bakta. (by @jasmezz) +- [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) ### `Fixed` From 5523fd1785ffe6f7f1ba12bf335709890f97330a Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 20 Feb 2024 15:28:08 +0000 Subject: [PATCH 042/341] Template update for nf-core/tools version 2.13 --- .editorconfig | 9 +- .github/workflows/awsfulltest.yml | 4 +- .github/workflows/awstest.yml | 4 +- .github/workflows/branch.yml | 2 +- .github/workflows/ci.yml | 7 +- .github/workflows/clean-up.yml | 2 +- .github/workflows/download_pipeline.yml | 17 +- .github/workflows/linting.yml | 12 +- .github/workflows/linting_comment.yml | 4 +- .github/workflows/release-announcements.yml | 11 +- README.md | 5 +- assets/multiqc_config.yml | 2 + assets/schema_input.json | 21 +- bin/check_samplesheet.py | 259 ----------- conf/modules.config | 8 - lib/NfcoreTemplate.groovy | 356 -------------- lib/Utils.groovy | 47 -- lib/WorkflowFuncscan.groovy | 122 ----- lib/WorkflowMain.groovy | 77 --- main.nf | 100 ++-- modules.json | 28 +- modules/local/samplesheet_check.nf | 31 -- .../dumpsoftwareversions/environment.yml | 7 - .../custom/dumpsoftwareversions/main.nf | 24 - .../custom/dumpsoftwareversions/meta.yml | 37 -- .../templates/dumpsoftwareversions.py | 102 ---- .../dumpsoftwareversions/tests/main.nf.test | 43 -- .../tests/main.nf.test.snap | 33 -- .../dumpsoftwareversions/tests/tags.yml | 2 - modules/nf-core/fastqc/tests/main.nf.test | 14 +- .../nf-core/fastqc/tests/main.nf.test.snap | 76 ++- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- modules/nf-core/multiqc/tests/main.nf.test | 13 +- .../nf-core/multiqc/tests/main.nf.test.snap | 32 +- nextflow.config | 5 +- nextflow_schema.json | 1 + pyproject.toml | 8 +- subworkflows/local/input_check.nf | 44 -- .../utils_nfcore_funcscan_pipeline/main.nf | 247 ++++++++++ .../nf-core/utils_nextflow_pipeline/main.nf | 126 +++++ .../nf-core/utils_nextflow_pipeline/meta.yml | 38 ++ .../tests/main.function.nf.test | 54 +++ .../tests/main.function.nf.test.snap | 12 + .../tests/main.workflow.nf.test | 123 +++++ .../tests/nextflow.config | 9 + .../utils_nextflow_pipeline/tests/tags.yml | 2 + .../nf-core/utils_nfcore_pipeline/main.nf | 440 ++++++++++++++++++ .../nf-core/utils_nfcore_pipeline/meta.yml | 24 + .../tests/main.function.nf.test | 134 ++++++ .../tests/main.function.nf.test.snap | 138 ++++++ .../tests/main.workflow.nf.test | 29 ++ .../tests/main.workflow.nf.test.snap | 15 + .../tests/nextflow.config | 9 + .../utils_nfcore_pipeline/tests/tags.yml | 2 + .../nf-core/utils_nfvalidation_plugin/main.nf | 62 +++ .../utils_nfvalidation_plugin/meta.yml | 44 ++ .../tests/main.nf.test | 200 ++++++++ .../tests/nextflow_schema.json | 96 ++++ .../utils_nfvalidation_plugin/tests/tags.yml | 2 + workflows/funcscan.nf | 133 ++---- 61 files changed, 2108 insertions(+), 1406 deletions(-) delete mode 100755 bin/check_samplesheet.py delete mode 100755 lib/NfcoreTemplate.groovy delete mode 100644 lib/Utils.groovy delete mode 100755 lib/WorkflowFuncscan.groovy delete mode 100755 lib/WorkflowMain.groovy delete mode 100644 modules/local/samplesheet_check.nf delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/environment.yml delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/main.nf delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/meta.yml delete mode 100755 modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml delete mode 100644 subworkflows/local/input_check.nf create mode 100644 subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/main.nf create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/meta.yml create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/main.nf create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/meta.yml create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/main.nf create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml diff --git a/.editorconfig b/.editorconfig index 9b990088..dd9ffa53 100644 --- a/.editorconfig +++ b/.editorconfig @@ -18,7 +18,12 @@ end_of_line = unset insert_final_newline = unset trim_trailing_whitespace = unset indent_style = unset -indent_size = unset +[/subworkflows/nf-core/**] +charset = unset +end_of_line = unset +insert_final_newline = unset +trim_trailing_whitespace = unset +indent_style = unset [/assets/email*] indent_size = unset @@ -28,5 +33,5 @@ indent_size = unset indent_style = unset # ignore python -[*.{py}] +[*.{py,md}] indent_style = unset diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 45e6f2a5..16330d07 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@v2 + uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters @@ -31,7 +31,7 @@ jobs: } profiles: test_full - - uses: actions/upload-artifact@v4 + - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 622e6a3a..c1dc0a86 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@v2 + uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} @@ -25,7 +25,7 @@ jobs: } profiles: test - - uses: actions/upload-artifact@v4 + - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 37f296be..6e4495ad 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -19,7 +19,7 @@ jobs: # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets - name: Post PR comment if: failure() - uses: mshick/add-pr-comment@v2 + uses: mshick/add-pr-comment@b8f338c590a895d50bcbfa6c5859251edc8952fc # v2 with: message: | ## This PR is against the `master` branch :x: diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 212ca45f..4ae62e82 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -28,13 +28,16 @@ jobs: - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@v4 + uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 with: version: "${{ matrix.NXF_VER }}" + - name: Disk space cleanup + uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 + - name: Run pipeline with test data # TODO nf-core: You can customise CI pipeline run tests as required # For example: adding multiple test runs with different parameters diff --git a/.github/workflows/clean-up.yml b/.github/workflows/clean-up.yml index e37cfda5..0b6b1f27 100644 --- a/.github/workflows/clean-up.yml +++ b/.github/workflows/clean-up.yml @@ -10,7 +10,7 @@ jobs: issues: write pull-requests: write steps: - - uses: actions/stale@v9 + - uses: actions/stale@28ca1036281a5e5922ead5184a1bbf96e5fc984e # v9 with: stale-issue-message: "This issue has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment otherwise this issue will be closed in 20 days." stale-pr-message: "This PR has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment if it is still useful." diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 8611458a..f823210d 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -6,6 +6,11 @@ name: Test successful pipeline download with 'nf-core download' # - the head branch of the pull request is updated, i.e. if fixes for a release are pushed last minute to dev. on: workflow_dispatch: + inputs: + testbranch: + description: "The specific branch you wish to utilize for the test execution of nf-core download." + required: true + default: "dev" pull_request: types: - opened @@ -23,13 +28,13 @@ jobs: runs-on: ubuntu-latest steps: - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 - - uses: actions/setup-python@v5 + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: "3.11" architecture: "x64" - - uses: eWaterCycle/setup-singularity@v7 + - uses: eWaterCycle/setup-singularity@931d4e31109e875b13309ae1d07c70ca8fbc8537 # v7 with: singularity-version: 3.8.3 @@ -42,13 +47,13 @@ jobs: run: | echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> ${GITHUB_ENV} echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> ${GITHUB_ENV} - echo "REPO_BRANCH=${GITHUB_REF#refs/heads/}" >> ${GITHUB_ENV} + echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> ${GITHUB_ENV} - name: Download the pipeline env: NXF_SINGULARITY_CACHEDIR: ./ run: | - nf-core download ${{ env.REPO_LOWERCASE }} \ + nf-core download ${{ env.REPO_LOWERCASE }} \ --revision ${{ env.REPO_BRANCH }} \ --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ --compress "none" \ @@ -64,4 +69,4 @@ jobs: env: NXF_SINGULARITY_CACHEDIR: ./ NXF_SINGULARITY_HOME_MOUNT: true - run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 81cd098e..748b4311 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,10 +14,10 @@ jobs: pre-commit: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Set up Python 3.11 - uses: actions/setup-python@v5 + uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: 3.11 cache: "pip" @@ -32,12 +32,12 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@v4 + uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 - - uses: actions/setup-python@v5 + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: "3.11" architecture: "x64" @@ -60,7 +60,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@v4 + uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 147bcd10..b706875f 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@v3 + uses: dawidd6/action-download-artifact@f6b0bace624032e30a85a8fd9c1a7f8f611f5737 # v3 with: workflow: linting.yml workflow_conclusion: completed @@ -21,7 +21,7 @@ jobs: run: echo "pr_number=$(cat linting-logs/PR_number.txt)" >> $GITHUB_OUTPUT - name: Post PR comment - uses: marocchino/sticky-pull-request-comment@v2 + uses: marocchino/sticky-pull-request-comment@331f8f5b4215f0445d3c07b4967662a32a2d3e31 # v2 with: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index 21ac3f06..c3674af2 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -9,6 +9,11 @@ jobs: toot: runs-on: ubuntu-latest steps: + - name: get topics and convert to hashtags + id: get_topics + run: | + curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' > $GITHUB_OUTPUT + - uses: rzr/fediverse-action@master with: access-token: ${{ secrets.MASTODON_ACCESS_TOKEN }} @@ -20,11 +25,13 @@ jobs: Please see the changelog: ${{ github.event.release.html_url }} + ${{ steps.get_topics.outputs.GITHUB_OUTPUT }} #nfcore #openscience #nextflow #bioinformatics + send-tweet: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@v5 + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: "3.10" - name: Install dependencies @@ -56,7 +63,7 @@ jobs: bsky-post: runs-on: ubuntu-latest steps: - - uses: zentered/bluesky-post-action@v0.1.0 + - uses: zentered/bluesky-post-action@80dbe0a7697de18c15ad22f4619919ceb5ccf597 # v0.1.0 with: post: | Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! diff --git a/README.md b/README.md index 4feee7b5..5f913346 100644 --- a/README.md +++ b/README.md @@ -4,8 +4,9 @@ nf-core/funcscan -[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/funcscan/actions?query=workflow%3A%22nf-core+CI%22) -[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/funcscan/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) + +[![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) +[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index cc11ae85..bf128717 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -11,3 +11,5 @@ report_section_order: order: -1002 export_plots: true + +disable_version_detection: true diff --git a/assets/schema_input.json b/assets/schema_input.json index ebaffc21..382cc97f 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -10,25 +10,22 @@ "sample": { "type": "string", "pattern": "^\\S+$", - "errorMessage": "Sample name must be provided and cannot contain spaces" + "errorMessage": "Sample name must be provided and cannot contain spaces", + "meta": ["id"] }, "fastq_1": { "type": "string", + "format": "file-path", + "exists": true, "pattern": "^\\S+\\.f(ast)?q\\.gz$", "errorMessage": "FastQ file for reads 1 must be provided, cannot contain spaces and must have extension '.fq.gz' or '.fastq.gz'" }, "fastq_2": { - "errorMessage": "FastQ file for reads 2 cannot contain spaces and must have extension '.fq.gz' or '.fastq.gz'", - "anyOf": [ - { - "type": "string", - "pattern": "^\\S+\\.f(ast)?q\\.gz$" - }, - { - "type": "string", - "maxLength": 0 - } - ] + "type": "string", + "format": "file-path", + "exists": true, + "pattern": "^\\S+\\.f(ast)?q\\.gz$", + "errorMessage": "FastQ file for reads 2 cannot contain spaces and must have extension '.fq.gz' or '.fastq.gz'" } }, "required": ["sample", "fastq_1"] diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py deleted file mode 100755 index 4a758fe0..00000000 --- a/bin/check_samplesheet.py +++ /dev/null @@ -1,259 +0,0 @@ -#!/usr/bin/env python - - -"""Provide a command line tool to validate and transform tabular samplesheets.""" - - -import argparse -import csv -import logging -import sys -from collections import Counter -from pathlib import Path - -logger = logging.getLogger() - - -class RowChecker: - """ - Define a service that can validate and transform each given row. - - Attributes: - modified (list): A list of dicts, where each dict corresponds to a previously - validated and transformed row. The order of rows is maintained. - - """ - - VALID_FORMATS = ( - ".fq.gz", - ".fastq.gz", - ) - - def __init__( - self, - sample_col="sample", - first_col="fastq_1", - second_col="fastq_2", - single_col="single_end", - **kwargs, - ): - """ - Initialize the row checker with the expected column names. - - Args: - sample_col (str): The name of the column that contains the sample name - (default "sample"). - first_col (str): The name of the column that contains the first (or only) - FASTQ file path (default "fastq_1"). - second_col (str): The name of the column that contains the second (if any) - FASTQ file path (default "fastq_2"). - single_col (str): The name of the new column that will be inserted and - records whether the sample contains single- or paired-end sequencing - reads (default "single_end"). - - """ - super().__init__(**kwargs) - self._sample_col = sample_col - self._first_col = first_col - self._second_col = second_col - self._single_col = single_col - self._seen = set() - self.modified = [] - - def validate_and_transform(self, row): - """ - Perform all validations on the given row and insert the read pairing status. - - Args: - row (dict): A mapping from column headers (keys) to elements of that row - (values). - - """ - self._validate_sample(row) - self._validate_first(row) - self._validate_second(row) - self._validate_pair(row) - self._seen.add((row[self._sample_col], row[self._first_col])) - self.modified.append(row) - - def _validate_sample(self, row): - """Assert that the sample name exists and convert spaces to underscores.""" - if len(row[self._sample_col]) <= 0: - raise AssertionError("Sample input is required.") - # Sanitize samples slightly. - row[self._sample_col] = row[self._sample_col].replace(" ", "_") - - def _validate_first(self, row): - """Assert that the first FASTQ entry is non-empty and has the right format.""" - if len(row[self._first_col]) <= 0: - raise AssertionError("At least the first FASTQ file is required.") - self._validate_fastq_format(row[self._first_col]) - - def _validate_second(self, row): - """Assert that the second FASTQ entry has the right format if it exists.""" - if len(row[self._second_col]) > 0: - self._validate_fastq_format(row[self._second_col]) - - def _validate_pair(self, row): - """Assert that read pairs have the same file extension. Report pair status.""" - if row[self._first_col] and row[self._second_col]: - row[self._single_col] = False - first_col_suffix = Path(row[self._first_col]).suffixes[-2:] - second_col_suffix = Path(row[self._second_col]).suffixes[-2:] - if first_col_suffix != second_col_suffix: - raise AssertionError("FASTQ pairs must have the same file extensions.") - else: - row[self._single_col] = True - - def _validate_fastq_format(self, filename): - """Assert that a given filename has one of the expected FASTQ extensions.""" - if not any(filename.endswith(extension) for extension in self.VALID_FORMATS): - raise AssertionError( - f"The FASTQ file has an unrecognized extension: {filename}\n" - f"It should be one of: {', '.join(self.VALID_FORMATS)}" - ) - - def validate_unique_samples(self): - """ - Assert that the combination of sample name and FASTQ filename is unique. - - In addition to the validation, also rename all samples to have a suffix of _T{n}, where n is the - number of times the same sample exist, but with different FASTQ files, e.g., multiple runs per experiment. - - """ - if len(self._seen) != len(self.modified): - raise AssertionError("The pair of sample name and FASTQ must be unique.") - seen = Counter() - for row in self.modified: - sample = row[self._sample_col] - seen[sample] += 1 - row[self._sample_col] = f"{sample}_T{seen[sample]}" - - -def read_head(handle, num_lines=10): - """Read the specified number of lines from the current position in the file.""" - lines = [] - for idx, line in enumerate(handle): - if idx == num_lines: - break - lines.append(line) - return "".join(lines) - - -def sniff_format(handle): - """ - Detect the tabular format. - - Args: - handle (text file): A handle to a `text file`_ object. The read position is - expected to be at the beginning (index 0). - - Returns: - csv.Dialect: The detected tabular format. - - .. _text file: - https://docs.python.org/3/glossary.html#term-text-file - - """ - peek = read_head(handle) - handle.seek(0) - sniffer = csv.Sniffer() - dialect = sniffer.sniff(peek) - return dialect - - -def check_samplesheet(file_in, file_out): - """ - Check that the tabular samplesheet has the structure expected by nf-core pipelines. - - Validate the general shape of the table, expected columns, and each row. Also add - an additional column which records whether one or two FASTQ reads were found. - - Args: - file_in (pathlib.Path): The given tabular samplesheet. The format can be either - CSV, TSV, or any other format automatically recognized by ``csv.Sniffer``. - file_out (pathlib.Path): Where the validated and transformed samplesheet should - be created; always in CSV format. - - Example: - This function checks that the samplesheet follows the following structure, - see also the `viral recon samplesheet`_:: - - sample,fastq_1,fastq_2 - SAMPLE_PE,SAMPLE_PE_RUN1_1.fastq.gz,SAMPLE_PE_RUN1_2.fastq.gz - SAMPLE_PE,SAMPLE_PE_RUN2_1.fastq.gz,SAMPLE_PE_RUN2_2.fastq.gz - SAMPLE_SE,SAMPLE_SE_RUN1_1.fastq.gz, - - .. _viral recon samplesheet: - https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv - - """ - required_columns = {"sample", "fastq_1", "fastq_2"} - # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. - with file_in.open(newline="") as in_handle: - reader = csv.DictReader(in_handle, dialect=sniff_format(in_handle)) - # Validate the existence of the expected header columns. - if not required_columns.issubset(reader.fieldnames): - req_cols = ", ".join(required_columns) - logger.critical(f"The sample sheet **must** contain these column headers: {req_cols}.") - sys.exit(1) - # Validate each row. - checker = RowChecker() - for i, row in enumerate(reader): - try: - checker.validate_and_transform(row) - except AssertionError as error: - logger.critical(f"{str(error)} On line {i + 2}.") - sys.exit(1) - checker.validate_unique_samples() - header = list(reader.fieldnames) - header.insert(1, "single_end") - # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. - with file_out.open(mode="w", newline="") as out_handle: - writer = csv.DictWriter(out_handle, header, delimiter=",") - writer.writeheader() - for row in checker.modified: - writer.writerow(row) - - -def parse_args(argv=None): - """Define and immediately parse command line arguments.""" - parser = argparse.ArgumentParser( - description="Validate and transform a tabular samplesheet.", - epilog="Example: python check_samplesheet.py samplesheet.csv samplesheet.valid.csv", - ) - parser.add_argument( - "file_in", - metavar="FILE_IN", - type=Path, - help="Tabular input samplesheet in CSV or TSV format.", - ) - parser.add_argument( - "file_out", - metavar="FILE_OUT", - type=Path, - help="Transformed output samplesheet in CSV format.", - ) - parser.add_argument( - "-l", - "--log-level", - help="The desired log level (default WARNING).", - choices=("CRITICAL", "ERROR", "WARNING", "INFO", "DEBUG"), - default="WARNING", - ) - return parser.parse_args(argv) - - -def main(argv=None): - """Coordinate argument parsing and program execution.""" - args = parse_args(argv) - logging.basicConfig(level=args.log_level, format="[%(levelname)s] %(message)s") - if not args.file_in.is_file(): - logger.error(f"The given input file {args.file_in} was not found!") - sys.exit(2) - args.file_out.parent.mkdir(parents=True, exist_ok=True) - check_samplesheet(args.file_in, args.file_out) - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/conf/modules.config b/conf/modules.config index d91c6aba..e3ea8fa6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -18,14 +18,6 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - withName: SAMPLESHEET_CHECK { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - } - withName: FASTQC { ext.args = '--quiet' } diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy deleted file mode 100755 index e248e4c3..00000000 --- a/lib/NfcoreTemplate.groovy +++ /dev/null @@ -1,356 +0,0 @@ -// -// This file holds several functions used within the nf-core pipeline template. -// - -import org.yaml.snakeyaml.Yaml -import groovy.json.JsonOutput -import nextflow.extension.FilesEx - -class NfcoreTemplate { - - // - // Check AWS Batch related parameters have been specified correctly - // - public static void awsBatch(workflow, params) { - if (workflow.profile.contains('awsbatch')) { - // Check params.awsqueue and params.awsregion have been set if running on AWSBatch - assert (params.awsqueue && params.awsregion) : "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" - // Check outdir paths to be S3 buckets if running on AWSBatch - assert params.outdir.startsWith('s3:') : "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" - } - } - - // - // Warn if a -profile or Nextflow config has not been provided to run the pipeline - // - public static void checkConfigProvided(workflow, log) { - if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { - log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + - "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + - " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + - " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + - " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + - "Please refer to the quick start section and usage docs for the pipeline.\n " - } - } - - // - // Generate version string - // - public static String version(workflow) { - String version_string = "" - - if (workflow.manifest.version) { - def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' - version_string += "${prefix_v}${workflow.manifest.version}" - } - - if (workflow.commitId) { - def git_shortsha = workflow.commitId.substring(0, 7) - version_string += "-g${git_shortsha}" - } - - return version_string - } - - // - // Construct and send completion email - // - public static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[]) { - - // Set up the e-mail variables - def subject = "[$workflow.manifest.name] Successful: $workflow.runName" - if (!workflow.success) { - subject = "[$workflow.manifest.name] FAILED: $workflow.runName" - } - - def summary = [:] - for (group in summary_params.keySet()) { - summary << summary_params[group] - } - - def misc_fields = [:] - misc_fields['Date Started'] = workflow.start - misc_fields['Date Completed'] = workflow.complete - misc_fields['Pipeline script file path'] = workflow.scriptFile - misc_fields['Pipeline script hash ID'] = workflow.scriptId - if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository - if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId - if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision - misc_fields['Nextflow Version'] = workflow.nextflow.version - misc_fields['Nextflow Build'] = workflow.nextflow.build - misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp - - def email_fields = [:] - email_fields['version'] = NfcoreTemplate.version(workflow) - email_fields['runName'] = workflow.runName - email_fields['success'] = workflow.success - email_fields['dateComplete'] = workflow.complete - email_fields['duration'] = workflow.duration - email_fields['exitStatus'] = workflow.exitStatus - email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - email_fields['errorReport'] = (workflow.errorReport ?: 'None') - email_fields['commandLine'] = workflow.commandLine - email_fields['projectDir'] = workflow.projectDir - email_fields['summary'] = summary << misc_fields - - // On success try attach the multiqc report - def mqc_report = null - try { - if (workflow.success) { - mqc_report = multiqc_report.getVal() - if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { - if (mqc_report.size() > 1) { - log.warn "[$workflow.manifest.name] Found multiple reports from process 'MULTIQC', will use only one" - } - mqc_report = mqc_report[0] - } - } - } catch (all) { - if (multiqc_report) { - log.warn "[$workflow.manifest.name] Could not attach MultiQC report to summary email" - } - } - - // Check if we are only sending emails on failure - def email_address = params.email - if (!params.email && params.email_on_fail && !workflow.success) { - email_address = params.email_on_fail - } - - // Render the TXT template - def engine = new groovy.text.GStringTemplateEngine() - def tf = new File("$projectDir/assets/email_template.txt") - def txt_template = engine.createTemplate(tf).make(email_fields) - def email_txt = txt_template.toString() - - // Render the HTML template - def hf = new File("$projectDir/assets/email_template.html") - def html_template = engine.createTemplate(hf).make(email_fields) - def email_html = html_template.toString() - - // Render the sendmail template - def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit - def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] - def sf = new File("$projectDir/assets/sendmail_template.txt") - def sendmail_template = engine.createTemplate(sf).make(smail_fields) - def sendmail_html = sendmail_template.toString() - - // Send the HTML e-mail - Map colors = logColours(params.monochrome_logs) - if (email_address) { - try { - if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } - // Try to send HTML e-mail using sendmail - def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") - sendmail_tf.withWriter { w -> w << sendmail_html } - [ 'sendmail', '-t' ].execute() << sendmail_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" - } catch (all) { - // Catch failures and try with plaintext - def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] - if ( mqc_report != null && mqc_report.size() <= max_multiqc_email_size.toBytes() ) { - mail_cmd += [ '-A', mqc_report ] - } - mail_cmd.execute() << email_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" - } - } - - // Write summary e-mail HTML to a file - def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") - output_hf.withWriter { w -> w << email_html } - FilesEx.copyTo(output_hf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.html"); - output_hf.delete() - - // Write summary e-mail TXT to a file - def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") - output_tf.withWriter { w -> w << email_txt } - FilesEx.copyTo(output_tf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.txt"); - output_tf.delete() - } - - // - // Construct and send a notification to a web server as JSON - // e.g. Microsoft Teams and Slack - // - public static void IM_notification(workflow, params, summary_params, projectDir, log) { - def hook_url = params.hook_url - - def summary = [:] - for (group in summary_params.keySet()) { - summary << summary_params[group] - } - - def misc_fields = [:] - misc_fields['start'] = workflow.start - misc_fields['complete'] = workflow.complete - misc_fields['scriptfile'] = workflow.scriptFile - misc_fields['scriptid'] = workflow.scriptId - if (workflow.repository) misc_fields['repository'] = workflow.repository - if (workflow.commitId) misc_fields['commitid'] = workflow.commitId - if (workflow.revision) misc_fields['revision'] = workflow.revision - misc_fields['nxf_version'] = workflow.nextflow.version - misc_fields['nxf_build'] = workflow.nextflow.build - misc_fields['nxf_timestamp'] = workflow.nextflow.timestamp - - def msg_fields = [:] - msg_fields['version'] = NfcoreTemplate.version(workflow) - msg_fields['runName'] = workflow.runName - msg_fields['success'] = workflow.success - msg_fields['dateComplete'] = workflow.complete - msg_fields['duration'] = workflow.duration - msg_fields['exitStatus'] = workflow.exitStatus - msg_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - msg_fields['errorReport'] = (workflow.errorReport ?: 'None') - msg_fields['commandLine'] = workflow.commandLine.replaceFirst(/ +--hook_url +[^ ]+/, "") - msg_fields['projectDir'] = workflow.projectDir - msg_fields['summary'] = summary << misc_fields - - // Render the JSON template - def engine = new groovy.text.GStringTemplateEngine() - // Different JSON depending on the service provider - // Defaults to "Adaptive Cards" (https://adaptivecards.io), except Slack which has its own format - def json_path = hook_url.contains("hooks.slack.com") ? "slackreport.json" : "adaptivecard.json" - def hf = new File("$projectDir/assets/${json_path}") - def json_template = engine.createTemplate(hf).make(msg_fields) - def json_message = json_template.toString() - - // POST - def post = new URL(hook_url).openConnection(); - post.setRequestMethod("POST") - post.setDoOutput(true) - post.setRequestProperty("Content-Type", "application/json") - post.getOutputStream().write(json_message.getBytes("UTF-8")); - def postRC = post.getResponseCode(); - if (! postRC.equals(200)) { - log.warn(post.getErrorStream().getText()); - } - } - - // - // Dump pipeline parameters in a json file - // - public static void dump_parameters(workflow, params) { - def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') - def filename = "params_${timestamp}.json" - def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") - def jsonStr = JsonOutput.toJson(params) - temp_pf.text = JsonOutput.prettyPrint(jsonStr) - - FilesEx.copyTo(temp_pf.toPath(), "${params.outdir}/pipeline_info/params_${timestamp}.json") - temp_pf.delete() - } - - // - // Print pipeline summary on completion - // - public static void summary(workflow, params, log) { - Map colors = logColours(params.monochrome_logs) - if (workflow.success) { - if (workflow.stats.ignoredCount == 0) { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" - } else { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.yellow} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" - } - } else { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" - } - } - - // - // ANSII Colours used for terminal logging - // - public static Map logColours(Boolean monochrome_logs) { - Map colorcodes = [:] - - // Reset / Meta - colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" - colorcodes['bold'] = monochrome_logs ? '' : "\033[1m" - colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" - colorcodes['underlined'] = monochrome_logs ? '' : "\033[4m" - colorcodes['blink'] = monochrome_logs ? '' : "\033[5m" - colorcodes['reverse'] = monochrome_logs ? '' : "\033[7m" - colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" - - // Regular Colors - colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" - colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" - colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" - colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" - colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" - colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" - colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" - colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" - - // Bold - colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" - colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" - colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" - colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" - colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" - colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" - colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" - colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" - - // Underline - colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" - colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" - colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" - colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" - colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" - colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" - colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" - colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" - - // High Intensity - colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" - colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" - colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" - colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" - colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" - colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" - colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" - colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" - - // Bold High Intensity - colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" - colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" - colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" - colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" - colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" - colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" - colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" - colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" - - return colorcodes - } - - // - // Does what is says on the tin - // - public static String dashedLine(monochrome_logs) { - Map colors = logColours(monochrome_logs) - return "-${colors.dim}----------------------------------------------------${colors.reset}-" - } - - // - // nf-core logo - // - public static String logo(workflow, monochrome_logs) { - Map colors = logColours(monochrome_logs) - String workflow_version = NfcoreTemplate.version(workflow) - String.format( - """\n - ${dashedLine(monochrome_logs)} - ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} - ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} - ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} - ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} - ${colors.green}`._,._,\'${colors.reset} - ${colors.purple} ${workflow.manifest.name} ${workflow_version}${colors.reset} - ${dashedLine(monochrome_logs)} - """.stripIndent() - ) - } -} diff --git a/lib/Utils.groovy b/lib/Utils.groovy deleted file mode 100644 index 8d030f4e..00000000 --- a/lib/Utils.groovy +++ /dev/null @@ -1,47 +0,0 @@ -// -// This file holds several Groovy functions that could be useful for any Nextflow pipeline -// - -import org.yaml.snakeyaml.Yaml - -class Utils { - - // - // When running with -profile conda, warn if channels have not been set-up appropriately - // - public static void checkCondaChannels(log) { - Yaml parser = new Yaml() - def channels = [] - try { - def config = parser.load("conda config --show channels".execute().text) - channels = config.channels - } catch(NullPointerException | IOException e) { - log.warn "Could not verify conda channel configuration." - return - } - - // Check that all channels are present - // This channel list is ordered by required channel priority. - def required_channels_in_order = ['conda-forge', 'bioconda', 'defaults'] - def channels_missing = ((required_channels_in_order as Set) - (channels as Set)) as Boolean - - // Check that they are in the right order - def channel_priority_violation = false - def n = required_channels_in_order.size() - for (int i = 0; i < n - 1; i++) { - channel_priority_violation |= !(channels.indexOf(required_channels_in_order[i]) < channels.indexOf(required_channels_in_order[i+1])) - } - - if (channels_missing | channel_priority_violation) { - log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + - " There is a problem with your Conda configuration!\n\n" + - " You will need to set-up the conda-forge and bioconda channels correctly.\n" + - " Please refer to https://bioconda.github.io/\n" + - " The observed channel order is \n" + - " ${channels}\n" + - " but the following channel order is required:\n" + - " ${required_channels_in_order}\n" + - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - } - } -} diff --git a/lib/WorkflowFuncscan.groovy b/lib/WorkflowFuncscan.groovy deleted file mode 100755 index bef77f50..00000000 --- a/lib/WorkflowFuncscan.groovy +++ /dev/null @@ -1,122 +0,0 @@ -// -// This file holds several functions specific to the workflow/funcscan.nf in the nf-core/funcscan pipeline -// - -import nextflow.Nextflow -import groovy.text.SimpleTemplateEngine - -class WorkflowFuncscan { - - // - // Check and validate parameters - // - public static void initialise(params, log) { - - genomeExistsError(params, log) - - - if (!params.fasta) { - Nextflow.error "Genome fasta file not specified with e.g. '--fasta genome.fa' or via a detectable config file." - } - } - - // - // Get workflow summary for MultiQC - // - public static String paramsSummaryMultiqc(workflow, summary) { - String summary_section = '' - for (group in summary.keySet()) { - def group_params = summary.get(group) // This gets the parameters of that particular group - if (group_params) { - summary_section += "

$group

\n" - summary_section += " \n" - } - } - - String yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" - yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" - yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" - yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" - yaml_file_text += "plot_type: 'html'\n" - yaml_file_text += "data: |\n" - yaml_file_text += "${summary_section}" - return yaml_file_text - } - - // - // Generate methods description for MultiQC - // - - public static String toolCitationText(params) { - - // TODO nf-core: Optionally add in-text citation tools to this list. - // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", - // Uncomment function in methodsDescriptionText to render in MultiQC report - def citation_text = [ - "Tools used in the workflow included:", - "FastQC (Andrews 2010),", - "MultiQC (Ewels et al. 2016)", - "." - ].join(' ').trim() - - return citation_text - } - - public static String toolBibliographyText(params) { - - // TODO Optionally add bibliographic entries to this list. - // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", - // Uncomment function in methodsDescriptionText to render in MultiQC report - def reference_text = [ - "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", - "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " - ].join(' ').trim() - - return reference_text - } - - public static String methodsDescriptionText(run_workflow, mqc_methods_yaml, params) { - // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file - def meta = [:] - meta.workflow = run_workflow.toMap() - meta["manifest_map"] = run_workflow.manifest.toMap() - - // Pipeline DOI - meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" - meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " - - // Tool references - meta["tool_citations"] = "" - meta["tool_bibliography"] = "" - - // TODO Only uncomment below if logic in toolCitationText/toolBibliographyText has been filled! - //meta["tool_citations"] = toolCitationText(params).replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") - //meta["tool_bibliography"] = toolBibliographyText(params) - - - def methods_text = mqc_methods_yaml.text - - def engine = new SimpleTemplateEngine() - def description_html = engine.createTemplate(methods_text).make(meta) - - return description_html - } - - // - // Exit pipeline if incorrect --genome key provided - // - private static void genomeExistsError(params, log) { - if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - def error_string = "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + - " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + - " Currently, the available genome keys are:\n" + - " ${params.genomes.keySet().join(", ")}\n" + - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - Nextflow.error(error_string) - } - } -} diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy deleted file mode 100755 index a8525a7f..00000000 --- a/lib/WorkflowMain.groovy +++ /dev/null @@ -1,77 +0,0 @@ -// -// This file holds several functions specific to the main.nf workflow in the nf-core/funcscan pipeline -// - -import nextflow.Nextflow - -class WorkflowMain { - - // - // Citation string for pipeline - // - public static String citation(workflow) { - return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + - // TODO nf-core: Add Zenodo DOI for pipeline after first release - //"* The pipeline\n" + - //" https://doi.org/10.5281/zenodo.XXXXXXX\n\n" + - "* The nf-core framework\n" + - " https://doi.org/10.1038/s41587-020-0439-x\n\n" + - "* Software dependencies\n" + - " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" - } - - - // - // Validate parameters and print summary to screen - // - public static void initialise(workflow, params, log, args) { - - // Print workflow version and exit on --version - if (params.version) { - String workflow_version = NfcoreTemplate.version(workflow) - log.info "${workflow.manifest.name} ${workflow_version}" - System.exit(0) - } - - // Check that a -profile or Nextflow config has been provided to run the pipeline - NfcoreTemplate.checkConfigProvided(workflow, log) - // Check that the profile doesn't contain spaces and doesn't end with a trailing comma - checkProfile(workflow.profile, args, log) - - // Check that conda channels are set-up correctly - if (workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1) { - Utils.checkCondaChannels(log) - } - - // Check AWS batch settings - NfcoreTemplate.awsBatch(workflow, params) - - // Check input has been provided - if (!params.input) { - Nextflow.error("Please provide an input samplesheet to the pipeline e.g. '--input samplesheet.csv'") - } - } - // - // Get attribute from genome config file e.g. fasta - // - public static Object getGenomeAttribute(params, attribute) { - if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { - if (params.genomes[ params.genome ].containsKey(attribute)) { - return params.genomes[ params.genome ][ attribute ] - } - } - return null - } - - // - // Exit pipeline if --profile contains spaces - // - private static void checkProfile(profile, args, log) { - if (profile.endsWith(',')) { - Nextflow.error "Profile cannot end with a trailing comma. Please remove the comma from the end of the profile string.\nHint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." - } - if (args[0]) { - log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${args[0]}` has been detected.\n Hint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." - } - } -} diff --git a/main.nf b/main.nf index 68e9d962..310f8408 100644 --- a/main.nf +++ b/main.nf @@ -13,66 +13,96 @@ nextflow.enable.dsl = 2 /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - GENOME PARAMETER VALUES + IMPORT FUNCTIONS / MODULES / SUBWORKFLOWS / WORKFLOWS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// TODO nf-core: Remove this line if you don't need a FASTA file -// This is an example of how to use getGenomeAttribute() to fetch parameters -// from igenomes.config using `--genome` -params.fasta = WorkflowMain.getGenomeAttribute(params, 'fasta') +include { FUNCSCAN } from './workflows/funcscan' +include { PIPELINE_INITIALISATION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' +include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' + +include { getGenomeAttribute } from './subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - VALIDATE & PRINT PARAMETER SUMMARY + GENOME PARAMETER VALUES ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { validateParameters; paramsHelp } from 'plugin/nf-validation' - -// Print help message if needed -if (params.help) { - def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) - def citation = '\n' + WorkflowMain.citation(workflow) + '\n' - def String command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" - log.info logo + paramsHelp(command) + citation + NfcoreTemplate.dashedLine(params.monochrome_logs) - System.exit(0) -} - -// Validate input parameters -if (params.validate_params) { - validateParameters() -} - -WorkflowMain.initialise(workflow, params, log, args) +// TODO nf-core: Remove this line if you don't need a FASTA file +// This is an example of how to use getGenomeAttribute() to fetch parameters +// from igenomes.config using `--genome` +params.fasta = getGenomeAttribute('fasta') /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - NAMED WORKFLOW FOR PIPELINE + NAMED WORKFLOWS FOR PIPELINE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { FUNCSCAN } from './workflows/funcscan' - // -// WORKFLOW: Run main nf-core/funcscan analysis pipeline +// WORKFLOW: Run main analysis pipeline depending on type of input // workflow NFCORE_FUNCSCAN { - FUNCSCAN () -} + take: + samplesheet // channel: samplesheet read in from --input + + main: + + // + // WORKFLOW: Run pipeline + // + FUNCSCAN ( + samplesheet + ) + + emit: + multiqc_report = FUNCSCAN.out.multiqc_report // channel: /path/to/multiqc_report.html + +} /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - RUN ALL WORKFLOWS + RUN MAIN WORKFLOW ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// -// WORKFLOW: Execute a single named workflow for the pipeline -// See: https://github.com/nf-core/rnaseq/issues/619 -// workflow { - NFCORE_FUNCSCAN () + + main: + + // + // SUBWORKFLOW: Run initialisation tasks + // + PIPELINE_INITIALISATION ( + params.version, + params.help, + params.validate_params, + params.monochrome_logs, + args, + params.outdir, + params.input + ) + + // + // WORKFLOW: Run main workflow + // + NFCORE_FUNCSCAN ( + PIPELINE_INITIALISATION.out.samplesheet + ) + + // + // SUBWORKFLOW: Run completion tasks + // + PIPELINE_COMPLETION ( + params.email, + params.email_on_fail, + params.plaintext_email, + params.outdir, + params.monochrome_logs, + params.hook_url, + NFCORE_FUNCSCAN.out.multiqc_report + ) } /* diff --git a/modules.json b/modules.json index 937acb9c..7c13cdac 100644 --- a/modules.json +++ b/modules.json @@ -5,22 +5,36 @@ "https://github.com/nf-core/modules.git": { "modules": { "nf-core": { - "custom/dumpsoftwareversions": { - "branch": "master", - "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", - "installed_by": ["modules"] - }, "fastqc": { "branch": "master", - "git_sha": "c9488585ce7bd35ccd2a30faa2371454c8112fb9", + "git_sha": "f4ae1d942bd50c5c0b9bd2de1393ce38315ba57c", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", + "git_sha": "ccacf6f5de6df3bc6d73b665c1fd2933d8bbc290", "installed_by": ["modules"] } } + }, + "subworkflows": { + "nf-core": { + "utils_nextflow_pipeline": { + "branch": "master", + "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "installed_by": ["subworkflows"] + }, + "utils_nfcore_pipeline": { + "branch": "master", + "git_sha": "262b17ed2aad591039f914951659177e6c39a8d8", + "installed_by": ["subworkflows"] + }, + "utils_nfvalidation_plugin": { + "branch": "master", + "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "installed_by": ["subworkflows"] + } + } } } } diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf deleted file mode 100644 index ca9ba3f5..00000000 --- a/modules/local/samplesheet_check.nf +++ /dev/null @@ -1,31 +0,0 @@ -process SAMPLESHEET_CHECK { - tag "$samplesheet" - label 'process_single' - - conda "conda-forge::python=3.8.3" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/python:3.8.3' : - 'biocontainers/python:3.8.3' }" - - input: - path samplesheet - - output: - path '*.csv' , emit: csv - path "versions.yml", emit: versions - - when: - task.ext.when == null || task.ext.when - - script: // This script is bundled with the pipeline, in nf-core/funcscan/bin/ - """ - check_samplesheet.py \\ - $samplesheet \\ - samplesheet.valid.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - python: \$(python --version | sed 's/Python //g') - END_VERSIONS - """ -} diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml deleted file mode 100644 index 9b3272bc..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/environment.yml +++ /dev/null @@ -1,7 +0,0 @@ -name: custom_dumpsoftwareversions -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - bioconda::multiqc=1.19 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf deleted file mode 100644 index f2187611..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ /dev/null @@ -1,24 +0,0 @@ -process CUSTOM_DUMPSOFTWAREVERSIONS { - label 'process_single' - - // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : - 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" - - input: - path versions - - output: - path "software_versions.yml" , emit: yml - path "software_versions_mqc.yml", emit: mqc_yml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - template 'dumpsoftwareversions.py' -} diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml deleted file mode 100644 index 5f15a5fd..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ /dev/null @@ -1,37 +0,0 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json -name: custom_dumpsoftwareversions -description: Custom module used to dump software versions within the nf-core pipeline template -keywords: - - custom - - dump - - version -tools: - - custom: - description: Custom module used to dump software versions within the nf-core pipeline template - homepage: https://github.com/nf-core/tools - documentation: https://github.com/nf-core/tools - licence: ["MIT"] -input: - - versions: - type: file - description: YML file containing software versions - pattern: "*.yml" -output: - - yml: - type: file - description: Standard YML file containing software versions - pattern: "software_versions.yml" - - mqc_yml: - type: file - description: MultiQC custom content YML file containing software versions - pattern: "software_versions_mqc.yml" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" -authors: - - "@drpatelh" - - "@grst" -maintainers: - - "@drpatelh" - - "@grst" diff --git a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py deleted file mode 100755 index e55b8d43..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py +++ /dev/null @@ -1,102 +0,0 @@ -#!/usr/bin/env python - - -"""Provide functions to merge multiple versions.yml files.""" - - -import platform -from textwrap import dedent - -import yaml - - -def _make_versions_html(versions): - """Generate a tabular HTML output of all versions for MultiQC.""" - html = [ - dedent( - """\\ - -
    \n" - for (param in group_params.keySet()) { - summary_section += "
    $param
    ${group_params.get(param) ?: 'N/A'}
    \n" - } - summary_section += "
    Process Name \\", + " \\ Software Version
    CUSTOM_DUMPSOFTWAREVERSIONSpython3.11.7
    yaml5.4.1
    TOOL1tool10.11.9
    TOOL2tool21.9
    WorkflowNextflow
    - - - - - - - - """ - ) - ] - for process, tmp_versions in sorted(versions.items()): - html.append("") - for i, (tool, version) in enumerate(sorted(tmp_versions.items())): - html.append( - dedent( - f"""\\ - - - - - - """ - ) - ) - html.append("") - html.append("
    Process Name Software Version
    {process if (i == 0) else ''}{tool}{version}
    ") - return "\\n".join(html) - - -def main(): - """Load all version files and generate merged output.""" - versions_this_module = {} - versions_this_module["${task.process}"] = { - "python": platform.python_version(), - "yaml": yaml.__version__, - } - - with open("$versions") as f: - versions_by_process = yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module - - # aggregate versions by the module name (derived from fully-qualified process name) - versions_by_module = {} - for process, process_versions in versions_by_process.items(): - module = process.split(":")[-1] - try: - if versions_by_module[module] != process_versions: - raise AssertionError( - "We assume that software versions are the same between all modules. " - "If you see this error-message it means you discovered an edge-case " - "and should open an issue in nf-core/tools. " - ) - except KeyError: - versions_by_module[module] = process_versions - - versions_by_module["Workflow"] = { - "Nextflow": "$workflow.nextflow.version", - "$workflow.manifest.name": "$workflow.manifest.version", - } - - versions_mqc = { - "id": "software_versions", - "section_name": "${workflow.manifest.name} Software Versions", - "section_href": "https://github.com/${workflow.manifest.name}", - "plot_type": "html", - "description": "are collected at run time from the software output.", - "data": _make_versions_html(versions_by_module), - } - - with open("software_versions.yml", "w") as f: - yaml.dump(versions_by_module, f, default_flow_style=False) - with open("software_versions_mqc.yml", "w") as f: - yaml.dump(versions_mqc, f, default_flow_style=False) - - with open("versions.yml", "w") as f: - yaml.dump(versions_this_module, f, default_flow_style=False) - - -if __name__ == "__main__": - main() diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test deleted file mode 100644 index b1e1630b..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test +++ /dev/null @@ -1,43 +0,0 @@ -nextflow_process { - - name "Test Process CUSTOM_DUMPSOFTWAREVERSIONS" - script "../main.nf" - process "CUSTOM_DUMPSOFTWAREVERSIONS" - tag "modules" - tag "modules_nfcore" - tag "custom" - tag "dumpsoftwareversions" - tag "custom/dumpsoftwareversions" - - test("Should run without failures") { - when { - process { - """ - def tool1_version = ''' - TOOL1: - tool1: 0.11.9 - '''.stripIndent() - - def tool2_version = ''' - TOOL2: - tool2: 1.9 - '''.stripIndent() - - input[0] = Channel.of(tool1_version, tool2_version).collectFile() - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot( - process.out.versions, - file(process.out.mqc_yml[0]).readLines()[0..10], - file(process.out.yml[0]).readLines()[0..7] - ).match() - } - ) - } - } -} diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap deleted file mode 100644 index 5f59a936..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap +++ /dev/null @@ -1,33 +0,0 @@ -{ - "Should run without failures": { - "content": [ - [ - "versions.yml:md5,76d454d92244589d32455833f7c1ba6d" - ], - [ - "data: \"\\n\\n \\n \\n \\n \\n \\n \\n \\n\\", - " \\n\\n\\n \\n \\n\\", - " \\ \\n\\n\\n\\n \\n \\", - " \\ \\n \\n\\n\\n\\n\\", - " \\n\\n \\n \\n\\", - " \\ \\n\\n\\n\\n\\n\\n \\n\\", - " \\ \\n \\n\\n\\n\\n\\", - " \\n\\n \\n \\n\\" - ], - [ - "CUSTOM_DUMPSOFTWAREVERSIONS:", - " python: 3.11.7", - " yaml: 5.4.1", - "TOOL1:", - " tool1: 0.11.9", - "TOOL2:", - " tool2: '1.9'", - "Workflow:" - ] - ], - "timestamp": "2024-01-09T23:01:18.710682" - } -} \ No newline at end of file diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml b/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml deleted file mode 100644 index 405aa24a..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -custom/dumpsoftwareversions: - - modules/nf-core/custom/dumpsoftwareversions/** diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test index 1f21c664..70edae4d 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -33,7 +33,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_single") } ) } } @@ -63,7 +63,7 @@ nextflow_process { { assert path(process.out.html[0][1][0]).text.contains("") }, { assert path(process.out.html[0][1][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_paired") } ) } } @@ -89,7 +89,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_interleaved") } ) } } @@ -115,7 +115,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_bam") } ) } } @@ -153,7 +153,7 @@ nextflow_process { { assert path(process.out.html[0][1][2]).text.contains("") }, { assert path(process.out.html[0][1][3]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_multiple") } ) } } @@ -179,7 +179,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_custom_prefix") } ) } } @@ -204,7 +204,7 @@ nextflow_process { { assert process.success }, { assert snapshot(process.out.html.collect { file(it[1]).getName() } + process.out.zip.collect { file(it[1]).getName() } + - process.out.versions ).match() } + process.out.versions ).match("fastqc_stub") } ) } } diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap index 5d624bb8..86f7c311 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test.snap +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -1,5 +1,17 @@ { - "sarscov2 single-end [fastq] - stub": { + "fastqc_versions_interleaved": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:40:07.293713" + }, + "fastqc_stub": { "content": [ [ "test.html", @@ -7,14 +19,70 @@ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], - "timestamp": "2024-01-17T18:40:57.254299" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:31:01.425198" + }, + "fastqc_versions_multiple": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:40:55.797907" + }, + "fastqc_versions_bam": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:40:26.795862" + }, + "fastqc_versions_single": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:39:27.043675" + }, + "fastqc_versions_paired": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:39:47.584191" }, - "versions": { + "fastqc_versions_custom_prefix": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], - "timestamp": "2024-01-17T18:36:50.033627" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:41:14.576531" } } \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 7625b752..2212096a 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.19 + - bioconda::multiqc=1.20 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 1b9f7c43..354f4430 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : - 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.20--pyhdfd78af_0' : + 'biocontainers/multiqc:1.20--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index d0438eda..f1c4242e 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -3,6 +3,7 @@ nextflow_process { name "Test Process MULTIQC" script "../main.nf" process "MULTIQC" + tag "modules" tag "modules_nfcore" tag "multiqc" @@ -12,7 +13,7 @@ nextflow_process { when { process { """ - input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[0] = Channel.of(file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastqc/test_fastqc.zip', checkIfExists: true)) input[1] = [] input[2] = [] input[3] = [] @@ -25,7 +26,7 @@ nextflow_process { { assert process.success }, { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, { assert process.out.data[0] ==~ ".*/multiqc_data" }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("multiqc_versions_single") } ) } @@ -36,7 +37,7 @@ nextflow_process { when { process { """ - input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[0] = Channel.of(file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastqc/test_fastqc.zip', checkIfExists: true)) input[1] = Channel.of(file("https://github.com/nf-core/tools/raw/dev/nf_core/pipeline-template/assets/multiqc_config.yml", checkIfExists: true)) input[2] = [] input[3] = [] @@ -49,7 +50,7 @@ nextflow_process { { assert process.success }, { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, { assert process.out.data[0] ==~ ".*/multiqc_data" }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("multiqc_versions_config") } ) } } @@ -61,7 +62,7 @@ nextflow_process { when { process { """ - input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[0] = Channel.of(file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastqc/test_fastqc.zip', checkIfExists: true)) input[1] = [] input[2] = [] input[3] = [] @@ -75,7 +76,7 @@ nextflow_process { { assert snapshot(process.out.report.collect { file(it).getName() } + process.out.data.collect { file(it).getName() } + process.out.plots.collect { file(it).getName() } + - process.out.versions ).match() } + process.out.versions ).match("multiqc_stub") } ) } diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index d37e7304..c204b488 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -1,21 +1,41 @@ { - "versions": { + "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" ] ], - "timestamp": "2024-01-09T23:02:49.911994" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-14T09:28:51.744211298" }, - "sarscov2 single-end [fastqc] - stub": { + "multiqc_stub": { "content": [ [ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" ] ], - "timestamp": "2024-01-09T23:03:14.524346" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-14T09:29:28.847433492" + }, + "multiqc_versions_config": { + "content": [ + [ + "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-14T09:29:13.223621555" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index cbfa1575..c265d4f2 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,9 +16,7 @@ params { genome = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false - - - // MultiQC options + fasta = null// MultiQC options multiqc_config = null multiqc_title = null multiqc_logo = null @@ -43,7 +41,6 @@ params { custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" config_profile_contact = null config_profile_url = null - // Max resource options // Defaults only, expecting to be overwritten diff --git a/nextflow_schema.json b/nextflow_schema.json index 5e02e100..f145d2f1 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -16,6 +16,7 @@ "type": "string", "format": "file-path", "exists": true, + "schema": "assets/schema_input.json", "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", "description": "Path to comma-separated file containing information about the samples in the experiment.", diff --git a/pyproject.toml b/pyproject.toml index 7d08e1c8..56110621 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,11 +3,13 @@ [tool.ruff] line-length = 120 target-version = "py38" -select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] cache-dir = "~/.cache/ruff" -[tool.ruff.isort] +[tool.ruff.lint] +select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] + +[tool.ruff.lint.isort] known-first-party = ["nf_core"] -[tool.ruff.per-file-ignores] +[tool.ruff.lint.per-file-ignores] "__init__.py" = ["E402", "F401"] diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf deleted file mode 100644 index 0aecf87f..00000000 --- a/subworkflows/local/input_check.nf +++ /dev/null @@ -1,44 +0,0 @@ -// -// Check input samplesheet and get read channels -// - -include { SAMPLESHEET_CHECK } from '../../modules/local/samplesheet_check' - -workflow INPUT_CHECK { - take: - samplesheet // file: /path/to/samplesheet.csv - - main: - SAMPLESHEET_CHECK ( samplesheet ) - .csv - .splitCsv ( header:true, sep:',' ) - .map { create_fastq_channel(it) } - .set { reads } - - emit: - reads // channel: [ val(meta), [ reads ] ] - versions = SAMPLESHEET_CHECK.out.versions // channel: [ versions.yml ] -} - -// Function to get list of [ meta, [ fastq_1, fastq_2 ] ] -def create_fastq_channel(LinkedHashMap row) { - // create meta map - def meta = [:] - meta.id = row.sample - meta.single_end = row.single_end.toBoolean() - - // add path(s) of the fastq file(s) to the meta map - def fastq_meta = [] - if (!file(row.fastq_1).exists()) { - exit 1, "ERROR: Please check input samplesheet -> Read 1 FastQ file does not exist!\n${row.fastq_1}" - } - if (meta.single_end) { - fastq_meta = [ meta, [ file(row.fastq_1) ] ] - } else { - if (!file(row.fastq_2).exists()) { - exit 1, "ERROR: Please check input samplesheet -> Read 2 FastQ file does not exist!\n${row.fastq_2}" - } - fastq_meta = [ meta, [ file(row.fastq_1), file(row.fastq_2) ] ] - } - return fastq_meta -} diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf new file mode 100644 index 00000000..dc90ad90 --- /dev/null +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -0,0 +1,247 @@ +// +// Subworkflow with functionality specific to the nf-core/pipeline pipeline +// + +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + IMPORT FUNCTIONS / MODULES / SUBWORKFLOWS +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*/ + +include { UTILS_NFVALIDATION_PLUGIN } from '../../nf-core/utils_nfvalidation_plugin' +include { paramsSummaryMap } from 'plugin/nf-validation' +include { fromSamplesheet } from 'plugin/nf-validation' +include { UTILS_NEXTFLOW_PIPELINE } from '../../nf-core/utils_nextflow_pipeline' +include { completionEmail } from '../../nf-core/utils_nfcore_pipeline' +include { completionSummary } from '../../nf-core/utils_nfcore_pipeline' +include { dashedLine } from '../../nf-core/utils_nfcore_pipeline' +include { nfCoreLogo } from '../../nf-core/utils_nfcore_pipeline' +include { imNotification } from '../../nf-core/utils_nfcore_pipeline' +include { UTILS_NFCORE_PIPELINE } from '../../nf-core/utils_nfcore_pipeline' +include { workflowCitation } from '../../nf-core/utils_nfcore_pipeline' + +/* +======================================================================================== + SUBWORKFLOW TO INITIALISE PIPELINE +======================================================================================== +*/ + +workflow PIPELINE_INITIALISATION { + + take: + version // boolean: Display version and exit + help // boolean: Display help text + validate_params // boolean: Boolean whether to validate parameters against the schema at runtime + monochrome_logs // boolean: Do not use coloured log outputs + nextflow_cli_args // array: List of positional nextflow CLI args + outdir // string: The output directory where the results will be saved + input // string: Path to input samplesheet + + main: + + ch_versions = Channel.empty() + + // + // Print version and exit if required and dump pipeline parameters to JSON file + // + UTILS_NEXTFLOW_PIPELINE ( + version, + true, + outdir, + workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1 + ) + + // + // Validate parameters and generate parameter summary to stdout + // + pre_help_text = nfCoreLogo(monochrome_logs) + post_help_text = '\n' + workflowCitation() + '\n' + dashedLine(monochrome_logs) + def String workflow_command = "nextflow run ${workflow.manifest.name} -profile --input samplesheet.csv --outdir " + UTILS_NFVALIDATION_PLUGIN ( + help, + workflow_command, + pre_help_text, + post_help_text, + validate_params, + "nextflow_schema.json" + ) + + // + // Check config provided to the pipeline + // + UTILS_NFCORE_PIPELINE ( + nextflow_cli_args + ) + // + // Custom validation for pipeline parameters + // + validateInputParameters() + + // + // Create channel from input file provided through params.input + // + Channel + .fromSamplesheet("input") + .map { + meta, fastq_1, fastq_2 -> + if (!fastq_2) { + return [ meta.id, meta + [ single_end:true ], [ fastq_1 ] ] + } else { + return [ meta.id, meta + [ single_end:false ], [ fastq_1, fastq_2 ] ] + } + } + .groupTuple() + .map { + validateInputSamplesheet(it) + } + .map { + meta, fastqs -> + return [ meta, fastqs.flatten() ] + } + .set { ch_samplesheet } + + emit: + samplesheet = ch_samplesheet + versions = ch_versions +} + +/* +======================================================================================== + SUBWORKFLOW FOR PIPELINE COMPLETION +======================================================================================== +*/ + +workflow PIPELINE_COMPLETION { + + take: + email // string: email address + email_on_fail // string: email address sent on pipeline failure + plaintext_email // boolean: Send plain-text email instead of HTML + outdir // path: Path to output directory where results will be published + monochrome_logs // boolean: Disable ANSI colour codes in log output + hook_url // string: hook URL for notifications + multiqc_report // string: Path to MultiQC report + + main: + + summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") + + // + // Completion email and summary + // + workflow.onComplete { + if (email || email_on_fail) { + completionEmail(summary_params, email, email_on_fail, plaintext_email, outdir, monochrome_logs, multiqc_report.toList()) + } + + completionSummary(monochrome_logs) + + if (hook_url) { + imNotification(summary_params, hook_url) + } + } +} + +/* +======================================================================================== + FUNCTIONS +======================================================================================== +*/ +// +// Check and validate pipeline parameters +// +def validateInputParameters() { + genomeExistsError() +}// +// Validate channels from input samplesheet +// +def validateInputSamplesheet(input) { + def (metas, fastqs) = input[1..2] + + // Check that multiple runs of the same sample are of the same datatype i.e. single-end / paired-end + def endedness_ok = metas.collect{ it.single_end }.unique().size == 1 + if (!endedness_ok) { + error("Please check input samplesheet -> Multiple runs of a sample must be of the same datatype i.e. single-end or paired-end: ${metas[0].id}") + } + + return [ metas[0], fastqs ] +} +// +// Get attribute from genome config file e.g. fasta +// +def getGenomeAttribute(attribute) { + if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { + if (params.genomes[ params.genome ].containsKey(attribute)) { + return params.genomes[ params.genome ][ attribute ] + } + } + return null +} + +// +// Exit pipeline if incorrect --genome key provided +// +def genomeExistsError() { + if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { + def error_string = "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + + " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + + " Currently, the available genome keys are:\n" + + " ${params.genomes.keySet().join(", ")}\n" + + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + error(error_string) + } +}// +// Generate methods description for MultiQC +// +def toolCitationText() { + // TODO nf-core: Optionally add in-text citation tools to this list. + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", + // Uncomment function in methodsDescriptionText to render in MultiQC report + def citation_text = [ + "Tools used in the workflow included:", + "FastQC (Andrews 2010),", + "MultiQC (Ewels et al. 2016)", + "." + ].join(' ').trim() + + return citation_text +} + +def toolBibliographyText() { + // TODO nf-core: Optionally add bibliographic entries to this list. + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", + // Uncomment function in methodsDescriptionText to render in MultiQC report + def reference_text = [ + "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", + "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " + ].join(' ').trim() + + return reference_text +} + +def methodsDescriptionText(mqc_methods_yaml) { + // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file + def meta = [:] + meta.workflow = workflow.toMap() + meta["manifest_map"] = workflow.manifest.toMap() + + // Pipeline DOI + meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" + meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " + + // Tool references + meta["tool_citations"] = "" + meta["tool_bibliography"] = "" + + // TODO nf-core: Only uncomment below if logic in toolCitationText/toolBibliographyText has been filled! + // meta["tool_citations"] = toolCitationText().replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") + // meta["tool_bibliography"] = toolBibliographyText() + + + def methods_text = mqc_methods_yaml.text + + def engine = new groovy.text.SimpleTemplateEngine() + def description_html = engine.createTemplate(methods_text).make(meta) + + return description_html.toString() +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf new file mode 100644 index 00000000..ac31f28f --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf @@ -0,0 +1,126 @@ +// +// Subworkflow with functionality that may be useful for any Nextflow pipeline +// + +import org.yaml.snakeyaml.Yaml +import groovy.json.JsonOutput +import nextflow.extension.FilesEx + +/* +======================================================================================== + SUBWORKFLOW DEFINITION +======================================================================================== +*/ + +workflow UTILS_NEXTFLOW_PIPELINE { + + take: + print_version // boolean: print version + dump_parameters // boolean: dump parameters + outdir // path: base directory used to publish pipeline results + check_conda_channels // boolean: check conda channels + + main: + + // + // Print workflow version and exit on --version + // + if (print_version) { + log.info "${workflow.manifest.name} ${getWorkflowVersion()}" + System.exit(0) + } + + // + // Dump pipeline parameters to a JSON file + // + if (dump_parameters && outdir) { + dumpParametersToJSON(outdir) + } + + // + // When running with Conda, warn if channels have not been set-up appropriately + // + if (check_conda_channels) { + checkCondaChannels() + } + + emit: + dummy_emit = true +} + +/* +======================================================================================== + FUNCTIONS +======================================================================================== +*/ + +// +// Generate version string +// +def getWorkflowVersion() { + String version_string = "" + if (workflow.manifest.version) { + def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' + version_string += "${prefix_v}${workflow.manifest.version}" + } + + if (workflow.commitId) { + def git_shortsha = workflow.commitId.substring(0, 7) + version_string += "-g${git_shortsha}" + } + + return version_string +} + +// +// Dump pipeline parameters to a JSON file +// +def dumpParametersToJSON(outdir) { + def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') + def filename = "params_${timestamp}.json" + def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") + def jsonStr = JsonOutput.toJson(params) + temp_pf.text = JsonOutput.prettyPrint(jsonStr) + + FilesEx.copyTo(temp_pf.toPath(), "${outdir}/pipeline_info/params_${timestamp}.json") + temp_pf.delete() +} + +// +// When running with -profile conda, warn if channels have not been set-up appropriately +// +def checkCondaChannels() { + Yaml parser = new Yaml() + def channels = [] + try { + def config = parser.load("conda config --show channels".execute().text) + channels = config.channels + } catch(NullPointerException | IOException e) { + log.warn "Could not verify conda channel configuration." + return + } + + // Check that all channels are present + // This channel list is ordered by required channel priority. + def required_channels_in_order = ['conda-forge', 'bioconda', 'defaults'] + def channels_missing = ((required_channels_in_order as Set) - (channels as Set)) as Boolean + + // Check that they are in the right order + def channel_priority_violation = false + def n = required_channels_in_order.size() + for (int i = 0; i < n - 1; i++) { + channel_priority_violation |= !(channels.indexOf(required_channels_in_order[i]) < channels.indexOf(required_channels_in_order[i+1])) + } + + if (channels_missing | channel_priority_violation) { + log.warn "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + + " There is a problem with your Conda configuration!\n\n" + + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + + " Please refer to https://bioconda.github.io/\n" + + " The observed channel order is \n" + + " ${channels}\n" + + " but the following channel order is required:\n" + + " ${required_channels_in_order}\n" + + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + } +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/meta.yml b/subworkflows/nf-core/utils_nextflow_pipeline/meta.yml new file mode 100644 index 00000000..e5c3a0a8 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/meta.yml @@ -0,0 +1,38 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "UTILS_NEXTFLOW_PIPELINE" +description: Subworkflow with functionality that may be useful for any Nextflow pipeline +keywords: + - utility + - pipeline + - initialise + - version +components: [] +input: + - print_version: + type: boolean + description: | + Print the version of the pipeline and exit + - dump_parameters: + type: boolean + description: | + Dump the parameters of the pipeline to a JSON file + - output_directory: + type: directory + description: Path to output dir to write JSON file to. + pattern: "results/" + - check_conda_channel: + type: boolean + description: | + Check if the conda channel priority is correct. +output: + - dummy_emit: + type: boolean + description: | + Dummy emit to make nf-core subworkflows lint happy +authors: + - "@adamrtalbot" + - "@drpatelh" +maintainers: + - "@adamrtalbot" + - "@drpatelh" + - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test new file mode 100644 index 00000000..8ed4310c --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test @@ -0,0 +1,54 @@ + +nextflow_function { + + name "Test Functions" + script "subworkflows/nf-core/utils_nextflow_pipeline/main.nf" + config "subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config" + tag 'subworkflows' + tag 'utils_nextflow_pipeline' + tag 'subworkflows/utils_nextflow_pipeline' + + test("Test Function getWorkflowVersion") { + + function "getWorkflowVersion" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function dumpParametersToJSON") { + + function "dumpParametersToJSON" + + when { + function { + """ + // define inputs of the function here. Example: + input[0] = "$outputDir" + """.stripIndent() + } + } + + then { + assertAll( + { assert function.success } + ) + } + } + + test("Test Function checkCondaChannels") { + + function "checkCondaChannels" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap new file mode 100644 index 00000000..db2030f8 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap @@ -0,0 +1,12 @@ +{ + "Test Function getWorkflowVersion": { + "content": [ + "v9.9.9" + ], + "timestamp": "2024-01-19T11:32:36.031083" + }, + "Test Function checkCondaChannels": { + "content": null, + "timestamp": "2024-01-19T11:32:50.456" + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test new file mode 100644 index 00000000..f7c54bc6 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test @@ -0,0 +1,123 @@ +nextflow_workflow { + + name "Test Workflow UTILS_NEXTFLOW_PIPELINE" + script "../main.nf" + config "subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config" + workflow "UTILS_NEXTFLOW_PIPELINE" + tag 'subworkflows' + tag 'utils_nextflow_pipeline' + tag 'subworkflows/utils_nextflow_pipeline' + + test("Should run no inputs") { + + when { + params { + outdir = "tests/results" + } + workflow { + """ + print_version = false + dump_parameters = false + outdir = null + check_conda_channels = false + + input[0] = print_version + input[1] = dump_parameters + input[2] = outdir + input[3] = check_conda_channels + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should print version") { + + when { + params { + outdir = "tests/results" + } + workflow { + """ + print_version = true + dump_parameters = false + outdir = null + check_conda_channels = false + + input[0] = print_version + input[1] = dump_parameters + input[2] = outdir + input[3] = check_conda_channels + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.stdout.contains("nextflow_workflow v9.9.9") } + ) + } + } + + test("Should dump params") { + + when { + params { + outdir = "$outputDir" + } + workflow { + """ + print_version = false + dump_parameters = true + outdir = params.outdir + check_conda_channels = false + + input[0] = false + input[1] = true + input[2] = params.outdir + input[3] = false + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should not create params JSON if no output directory") { + + when { + params { + outdir = "$outputDir" + } + workflow { + """ + print_version = false + dump_parameters = true + outdir = params.outdir + check_conda_channels = false + + input[0] = false + input[1] = true + input[2] = null + input[3] = false + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config new file mode 100644 index 00000000..53574ffe --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config @@ -0,0 +1,9 @@ +manifest { + name = 'nextflow_workflow' + author = """nf-core""" + homePage = 'https://127.0.0.1' + description = """Dummy pipeline""" + nextflowVersion = '!>=23.04.0' + version = '9.9.9' + doi = 'https://doi.org/10.5281/zenodo.5070524' +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml b/subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml new file mode 100644 index 00000000..f8476112 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml @@ -0,0 +1,2 @@ +subworkflows/utils_nextflow_pipeline: + - subworkflows/nf-core/utils_nextflow_pipeline/** diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf new file mode 100644 index 00000000..a8b55d6f --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -0,0 +1,440 @@ +// +// Subworkflow with utility functions specific to the nf-core pipeline template +// + +import org.yaml.snakeyaml.Yaml +import nextflow.extension.FilesEx + +/* +======================================================================================== + SUBWORKFLOW DEFINITION +======================================================================================== +*/ + +workflow UTILS_NFCORE_PIPELINE { + + take: + nextflow_cli_args + + main: + valid_config = checkConfigProvided() + checkProfileProvided(nextflow_cli_args) + + emit: + valid_config +} + +/* +======================================================================================== + FUNCTIONS +======================================================================================== +*/ + +// +// Warn if a -profile or Nextflow config has not been provided to run the pipeline +// +def checkConfigProvided() { + valid_config = true + if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { + log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + + " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + + " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + + " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + + "Please refer to the quick start section and usage docs for the pipeline.\n " + valid_config = false + } + return valid_config +} + +// +// Exit pipeline if --profile contains spaces +// +def checkProfileProvided(nextflow_cli_args) { + if (workflow.profile.endsWith(',')) { + error "The `-profile` option cannot end with a trailing comma, please remove it and re-run the pipeline!\n" + + "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + } + if (nextflow_cli_args[0]) { + log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${nextflow_cli_args[0]}` has been detected.\n" + + "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + } +} + +// +// Citation string for pipeline +// +def workflowCitation() { + return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + + "* The pipeline\n" + + " ${workflow.manifest.doi}\n\n" + + "* The nf-core framework\n" + + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + + "* Software dependencies\n" + + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" +} + +// +// Generate workflow version string +// +def getWorkflowVersion() { + String version_string = "" + if (workflow.manifest.version) { + def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' + version_string += "${prefix_v}${workflow.manifest.version}" + } + + if (workflow.commitId) { + def git_shortsha = workflow.commitId.substring(0, 7) + version_string += "-g${git_shortsha}" + } + + return version_string +} + +// +// Get software versions for pipeline +// +def processVersionsFromYAML(yaml_file) { + Yaml yaml = new Yaml() + versions = yaml.load(yaml_file).collectEntries { k, v -> [ k.tokenize(':')[-1], v ] } + return yaml.dumpAsMap(versions).trim() +} + +// +// Get workflow version for pipeline +// +def workflowVersionToYAML() { + return """ + Workflow: + $workflow.manifest.name: ${getWorkflowVersion()} + Nextflow: $workflow.nextflow.version + """.stripIndent().trim() +} + +// +// Get channel of software versions used in pipeline in YAML format +// +def softwareVersionsToYAML(ch_versions) { + return ch_versions + .unique() + .map { processVersionsFromYAML(it) } + .unique() + .mix(Channel.of(workflowVersionToYAML())) +} + +// +// Get workflow summary for MultiQC +// +def paramsSummaryMultiqc(summary_params) { + def summary_section = '' + for (group in summary_params.keySet()) { + def group_params = summary_params.get(group) // This gets the parameters of that particular group + if (group_params) { + summary_section += "

    $group

    \n" + summary_section += "
    \n" + for (param in group_params.keySet()) { + summary_section += "
    $param
    ${group_params.get(param) ?: 'N/A'}
    \n" + } + summary_section += "
    \n" + } + } + + String yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" + yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" + yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" + yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" + yaml_file_text += "plot_type: 'html'\n" + yaml_file_text += "data: |\n" + yaml_file_text += "${summary_section}" + + return yaml_file_text +} + +// +// nf-core logo +// +def nfCoreLogo(monochrome_logs=true) { + Map colors = logColours(monochrome_logs) + String.format( + """\n + ${dashedLine(monochrome_logs)} + ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} + ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} + ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} + ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} + ${colors.green}`._,._,\'${colors.reset} + ${colors.purple} ${workflow.manifest.name} ${getWorkflowVersion()}${colors.reset} + ${dashedLine(monochrome_logs)} + """.stripIndent() + ) +} + +// +// Return dashed line +// +def dashedLine(monochrome_logs=true) { + Map colors = logColours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" +} + +// +// ANSII colours used for terminal logging +// +def logColours(monochrome_logs=true) { + Map colorcodes = [:] + + // Reset / Meta + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['bold'] = monochrome_logs ? '' : "\033[1m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['underlined'] = monochrome_logs ? '' : "\033[4m" + colorcodes['blink'] = monochrome_logs ? '' : "\033[5m" + colorcodes['reverse'] = monochrome_logs ? '' : "\033[7m" + colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" + + // Regular Colors + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + + // Bold + colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" + colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" + colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" + colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" + colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" + colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" + colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" + colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" + + // Underline + colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" + colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" + colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" + colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" + colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" + colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" + colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" + colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" + + // High Intensity + colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" + colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" + colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" + colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" + colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" + colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" + colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" + colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" + + // Bold High Intensity + colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" + colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" + colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" + colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" + colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" + colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" + colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" + + return colorcodes +} + +// +// Attach the multiqc report to email +// +def attachMultiqcReport(multiqc_report) { + def mqc_report = null + try { + if (workflow.success) { + mqc_report = multiqc_report.getVal() + if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { + if (mqc_report.size() > 1) { + log.warn "[$workflow.manifest.name] Found multiple reports from process 'MULTIQC', will use only one" + } + mqc_report = mqc_report[0] + } + } + } catch (all) { + if (multiqc_report) { + log.warn "[$workflow.manifest.name] Could not attach MultiQC report to summary email" + } + } + return mqc_report +} + +// +// Construct and send completion email +// +def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdir, monochrome_logs=true, multiqc_report=null) { + + // Set up the e-mail variables + def subject = "[$workflow.manifest.name] Successful: $workflow.runName" + if (!workflow.success) { + subject = "[$workflow.manifest.name] FAILED: $workflow.runName" + } + + def summary = [:] + for (group in summary_params.keySet()) { + summary << summary_params[group] + } + + def misc_fields = [:] + misc_fields['Date Started'] = workflow.start + misc_fields['Date Completed'] = workflow.complete + misc_fields['Pipeline script file path'] = workflow.scriptFile + misc_fields['Pipeline script hash ID'] = workflow.scriptId + if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository + if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId + if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision + misc_fields['Nextflow Version'] = workflow.nextflow.version + misc_fields['Nextflow Build'] = workflow.nextflow.build + misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp + + def email_fields = [:] + email_fields['version'] = getWorkflowVersion() + email_fields['runName'] = workflow.runName + email_fields['success'] = workflow.success + email_fields['dateComplete'] = workflow.complete + email_fields['duration'] = workflow.duration + email_fields['exitStatus'] = workflow.exitStatus + email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + email_fields['errorReport'] = (workflow.errorReport ?: 'None') + email_fields['commandLine'] = workflow.commandLine + email_fields['projectDir'] = workflow.projectDir + email_fields['summary'] = summary << misc_fields + + // On success try attach the multiqc report + def mqc_report = attachMultiqcReport(multiqc_report) + + // Check if we are only sending emails on failure + def email_address = email + if (!email && email_on_fail && !workflow.success) { + email_address = email_on_fail + } + + // Render the TXT template + def engine = new groovy.text.GStringTemplateEngine() + def tf = new File("${workflow.projectDir}/assets/email_template.txt") + def txt_template = engine.createTemplate(tf).make(email_fields) + def email_txt = txt_template.toString() + + // Render the HTML template + def hf = new File("${workflow.projectDir}/assets/email_template.html") + def html_template = engine.createTemplate(hf).make(email_fields) + def email_html = html_template.toString() + + // Render the sendmail template + def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit + def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "${workflow.projectDir}", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] + def sf = new File("${workflow.projectDir}/assets/sendmail_template.txt") + def sendmail_template = engine.createTemplate(sf).make(smail_fields) + def sendmail_html = sendmail_template.toString() + + // Send the HTML e-mail + Map colors = logColours(monochrome_logs) + if (email_address) { + try { + if (plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } + // Try to send HTML e-mail using sendmail + def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") + sendmail_tf.withWriter { w -> w << sendmail_html } + [ 'sendmail', '-t' ].execute() << sendmail_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" + } catch (all) { + // Catch failures and try with plaintext + def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] + mail_cmd.execute() << email_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" + } + } + + // Write summary e-mail HTML to a file + def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") + output_hf.withWriter { w -> w << email_html } + FilesEx.copyTo(output_hf.toPath(), "${outdir}/pipeline_info/pipeline_report.html"); + output_hf.delete() + + // Write summary e-mail TXT to a file + def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") + output_tf.withWriter { w -> w << email_txt } + FilesEx.copyTo(output_tf.toPath(), "${outdir}/pipeline_info/pipeline_report.txt"); + output_tf.delete() +} + +// +// Print pipeline summary on completion +// +def completionSummary(monochrome_logs=true) { + Map colors = logColours(monochrome_logs) + if (workflow.success) { + if (workflow.stats.ignoredCount == 0) { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" + } else { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.yellow} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" + } + } else { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" + } +} + +// +// Construct and send a notification to a web server as JSON e.g. Microsoft Teams and Slack +// +def imNotification(summary_params, hook_url) { + def summary = [:] + for (group in summary_params.keySet()) { + summary << summary_params[group] + } + + def misc_fields = [:] + misc_fields['start'] = workflow.start + misc_fields['complete'] = workflow.complete + misc_fields['scriptfile'] = workflow.scriptFile + misc_fields['scriptid'] = workflow.scriptId + if (workflow.repository) misc_fields['repository'] = workflow.repository + if (workflow.commitId) misc_fields['commitid'] = workflow.commitId + if (workflow.revision) misc_fields['revision'] = workflow.revision + misc_fields['nxf_version'] = workflow.nextflow.version + misc_fields['nxf_build'] = workflow.nextflow.build + misc_fields['nxf_timestamp'] = workflow.nextflow.timestamp + + def msg_fields = [:] + msg_fields['version'] = getWorkflowVersion() + msg_fields['runName'] = workflow.runName + msg_fields['success'] = workflow.success + msg_fields['dateComplete'] = workflow.complete + msg_fields['duration'] = workflow.duration + msg_fields['exitStatus'] = workflow.exitStatus + msg_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + msg_fields['errorReport'] = (workflow.errorReport ?: 'None') + msg_fields['commandLine'] = workflow.commandLine.replaceFirst(/ +--hook_url +[^ ]+/, "") + msg_fields['projectDir'] = workflow.projectDir + msg_fields['summary'] = summary << misc_fields + + // Render the JSON template + def engine = new groovy.text.GStringTemplateEngine() + // Different JSON depending on the service provider + // Defaults to "Adaptive Cards" (https://adaptivecards.io), except Slack which has its own format + def json_path = hook_url.contains("hooks.slack.com") ? "slackreport.json" : "adaptivecard.json" + def hf = new File("${workflow.projectDir}/assets/${json_path}") + def json_template = engine.createTemplate(hf).make(msg_fields) + def json_message = json_template.toString() + + // POST + def post = new URL(hook_url).openConnection(); + post.setRequestMethod("POST") + post.setDoOutput(true) + post.setRequestProperty("Content-Type", "application/json") + post.getOutputStream().write(json_message.getBytes("UTF-8")); + def postRC = post.getResponseCode(); + if (! postRC.equals(200)) { + log.warn(post.getErrorStream().getText()); + } +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/meta.yml b/subworkflows/nf-core/utils_nfcore_pipeline/meta.yml new file mode 100644 index 00000000..d08d2434 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/meta.yml @@ -0,0 +1,24 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "UTILS_NFCORE_PIPELINE" +description: Subworkflow with utility functions specific to the nf-core pipeline template +keywords: + - utility + - pipeline + - initialise + - version +components: [] +input: + - nextflow_cli_args: + type: list + description: | + Nextflow CLI positional arguments +output: + - success: + type: boolean + description: | + Dummy output to indicate success +authors: + - "@adamrtalbot" +maintainers: + - "@adamrtalbot" + - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test new file mode 100644 index 00000000..1dc317f8 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test @@ -0,0 +1,134 @@ + +nextflow_function { + + name "Test Functions" + script "../main.nf" + config "subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config" + tag "subworkflows" + tag "subworkflows_nfcore" + tag "utils_nfcore_pipeline" + tag "subworkflows/utils_nfcore_pipeline" + + test("Test Function checkConfigProvided") { + + function "checkConfigProvided" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function checkProfileProvided") { + + function "checkProfileProvided" + + when { + function { + """ + input[0] = [] + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function workflowCitation") { + + function "workflowCitation" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function nfCoreLogo") { + + function "nfCoreLogo" + + when { + function { + """ + input[0] = false + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function dashedLine") { + + function "dashedLine" + + when { + function { + """ + input[0] = false + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function without logColours") { + + function "logColours" + + when { + function { + """ + input[0] = true + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function with logColours") { + function "logColours" + + when { + function { + """ + input[0] = false + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap new file mode 100644 index 00000000..10f948e6 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap @@ -0,0 +1,138 @@ +{ + "Test Function checkProfileProvided": { + "content": null, + "timestamp": "2024-02-09T15:43:55.145717" + }, + "Test Function checkConfigProvided": { + "content": [ + true + ], + "timestamp": "2024-01-19T11:34:13.548431224" + }, + "Test Function nfCoreLogo": { + "content": [ + "\n\n-\u001b[2m----------------------------------------------------\u001b[0m-\n \u001b[0;32m,--.\u001b[0;30m/\u001b[0;32m,-.\u001b[0m\n\u001b[0;34m ___ __ __ __ ___ \u001b[0;32m/,-._.--~'\u001b[0m\n\u001b[0;34m |\\ | |__ __ / ` / \\ |__) |__ \u001b[0;33m} {\u001b[0m\n\u001b[0;34m | \\| | \\__, \\__/ | \\ |___ \u001b[0;32m\\`-._,-`-,\u001b[0m\n \u001b[0;32m`._,._,'\u001b[0m\n\u001b[0;35m nextflow_workflow v9.9.9\u001b[0m\n-\u001b[2m----------------------------------------------------\u001b[0m-\n" + ], + "timestamp": "2024-01-19T11:34:38.840454873" + }, + "Test Function workflowCitation": { + "content": [ + "If you use nextflow_workflow for your analysis please cite:\n\n* The pipeline\n https://doi.org/10.5281/zenodo.5070524\n\n* The nf-core framework\n https://doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https://github.com/nextflow_workflow/blob/master/CITATIONS.md" + ], + "timestamp": "2024-01-19T11:34:22.24352016" + }, + "Test Function without logColours": { + "content": [ + { + "reset": "", + "bold": "", + "dim": "", + "underlined": "", + "blink": "", + "reverse": "", + "hidden": "", + "black": "", + "red": "", + "green": "", + "yellow": "", + "blue": "", + "purple": "", + "cyan": "", + "white": "", + "bblack": "", + "bred": "", + "bgreen": "", + "byellow": "", + "bblue": "", + "bpurple": "", + "bcyan": "", + "bwhite": "", + "ublack": "", + "ured": "", + "ugreen": "", + "uyellow": "", + "ublue": "", + "upurple": "", + "ucyan": "", + "uwhite": "", + "iblack": "", + "ired": "", + "igreen": "", + "iyellow": "", + "iblue": "", + "ipurple": "", + "icyan": "", + "iwhite": "", + "biblack": "", + "bired": "", + "bigreen": "", + "biyellow": "", + "biblue": "", + "bipurple": "", + "bicyan": "", + "biwhite": "" + } + ], + "timestamp": "2024-01-19T11:35:04.418416984" + }, + "Test Function dashedLine": { + "content": [ + "-\u001b[2m----------------------------------------------------\u001b[0m-" + ], + "timestamp": "2024-01-19T11:34:55.420000755" + }, + "Test Function with logColours": { + "content": [ + { + "reset": "\u001b[0m", + "bold": "\u001b[1m", + "dim": "\u001b[2m", + "underlined": "\u001b[4m", + "blink": "\u001b[5m", + "reverse": "\u001b[7m", + "hidden": "\u001b[8m", + "black": "\u001b[0;30m", + "red": "\u001b[0;31m", + "green": "\u001b[0;32m", + "yellow": "\u001b[0;33m", + "blue": "\u001b[0;34m", + "purple": "\u001b[0;35m", + "cyan": "\u001b[0;36m", + "white": "\u001b[0;37m", + "bblack": "\u001b[1;30m", + "bred": "\u001b[1;31m", + "bgreen": "\u001b[1;32m", + "byellow": "\u001b[1;33m", + "bblue": "\u001b[1;34m", + "bpurple": "\u001b[1;35m", + "bcyan": "\u001b[1;36m", + "bwhite": "\u001b[1;37m", + "ublack": "\u001b[4;30m", + "ured": "\u001b[4;31m", + "ugreen": "\u001b[4;32m", + "uyellow": "\u001b[4;33m", + "ublue": "\u001b[4;34m", + "upurple": "\u001b[4;35m", + "ucyan": "\u001b[4;36m", + "uwhite": "\u001b[4;37m", + "iblack": "\u001b[0;90m", + "ired": "\u001b[0;91m", + "igreen": "\u001b[0;92m", + "iyellow": "\u001b[0;93m", + "iblue": "\u001b[0;94m", + "ipurple": "\u001b[0;95m", + "icyan": "\u001b[0;96m", + "iwhite": "\u001b[0;97m", + "biblack": "\u001b[1;90m", + "bired": "\u001b[1;91m", + "bigreen": "\u001b[1;92m", + "biyellow": "\u001b[1;93m", + "biblue": "\u001b[1;94m", + "bipurple": "\u001b[1;95m", + "bicyan": "\u001b[1;96m", + "biwhite": "\u001b[1;97m" + } + ], + "timestamp": "2024-01-19T11:35:13.436366565" + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test new file mode 100644 index 00000000..8940d32d --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test @@ -0,0 +1,29 @@ +nextflow_workflow { + + name "Test Workflow UTILS_NFCORE_PIPELINE" + script "../main.nf" + config "subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config" + workflow "UTILS_NFCORE_PIPELINE" + tag "subworkflows" + tag "subworkflows_nfcore" + tag "utils_nfcore_pipeline" + tag "subworkflows/utils_nfcore_pipeline" + + test("Should run without failures") { + + when { + workflow { + """ + input[0] = [] + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert snapshot(workflow.out).match() } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap new file mode 100644 index 00000000..d07ce54c --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap @@ -0,0 +1,15 @@ +{ + "Should run without failures": { + "content": [ + { + "0": [ + true + ], + "valid_config": [ + true + ] + } + ], + "timestamp": "2024-01-19T11:35:22.538940073" + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config new file mode 100644 index 00000000..d0a926bf --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config @@ -0,0 +1,9 @@ +manifest { + name = 'nextflow_workflow' + author = """nf-core""" + homePage = 'https://127.0.0.1' + description = """Dummy pipeline""" + nextflowVersion = '!>=23.04.0' + version = '9.9.9' + doi = 'https://doi.org/10.5281/zenodo.5070524' +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml b/subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml new file mode 100644 index 00000000..ac8523c9 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml @@ -0,0 +1,2 @@ +subworkflows/utils_nfcore_pipeline: + - subworkflows/nf-core/utils_nfcore_pipeline/** diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf b/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf new file mode 100644 index 00000000..2585b65d --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf @@ -0,0 +1,62 @@ +// +// Subworkflow that uses the nf-validation plugin to render help text and parameter summary +// + +/* +======================================================================================== + IMPORT NF-VALIDATION PLUGIN +======================================================================================== +*/ + +include { paramsHelp } from 'plugin/nf-validation' +include { paramsSummaryLog } from 'plugin/nf-validation' +include { validateParameters } from 'plugin/nf-validation' + +/* +======================================================================================== + SUBWORKFLOW DEFINITION +======================================================================================== +*/ + +workflow UTILS_NFVALIDATION_PLUGIN { + + take: + print_help // boolean: print help + workflow_command // string: default commmand used to run pipeline + pre_help_text // string: string to be printed before help text and summary log + post_help_text // string: string to be printed after help text and summary log + validate_params // boolean: validate parameters + schema_filename // path: JSON schema file, null to use default value + + main: + + log.debug "Using schema file: ${schema_filename}" + + // Default values for strings + pre_help_text = pre_help_text ?: '' + post_help_text = post_help_text ?: '' + workflow_command = workflow_command ?: '' + + // + // Print help message if needed + // + if (print_help) { + log.info pre_help_text + paramsHelp(workflow_command, parameters_schema: schema_filename) + post_help_text + System.exit(0) + } + + // + // Print parameter summary to stdout + // + log.info pre_help_text + paramsSummaryLog(workflow, parameters_schema: schema_filename) + post_help_text + + // + // Validate parameters relative to the parameter JSON schema + // + if (validate_params){ + validateParameters(parameters_schema: schema_filename) + } + + emit: + dummy_emit = true +} diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml b/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml new file mode 100644 index 00000000..3d4a6b04 --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml @@ -0,0 +1,44 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "UTILS_NFVALIDATION_PLUGIN" +description: Use nf-validation to initiate and validate a pipeline +keywords: + - utility + - pipeline + - initialise + - validation +components: [] +input: + - print_help: + type: boolean + description: | + Print help message and exit + - workflow_command: + type: string + description: | + The command to run the workflow e.g. "nextflow run main.nf" + - pre_help_text: + type: string + description: | + Text to print before the help message + - post_help_text: + type: string + description: | + Text to print after the help message + - validate_params: + type: boolean + description: | + Validate the parameters and error if invalid. + - schema_filename: + type: string + description: | + The filename of the schema to validate against. +output: + - dummy_emit: + type: boolean + description: | + Dummy emit to make nf-core subworkflows lint happy +authors: + - "@adamrtalbot" +maintainers: + - "@adamrtalbot" + - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test new file mode 100644 index 00000000..517ee54e --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test @@ -0,0 +1,200 @@ +nextflow_workflow { + + name "Test Workflow UTILS_NFVALIDATION_PLUGIN" + script "../main.nf" + workflow "UTILS_NFVALIDATION_PLUGIN" + tag "subworkflows" + tag "subworkflows_nfcore" + tag "plugin/nf-validation" + tag "'plugin/nf-validation'" + tag "utils_nfvalidation_plugin" + tag "subworkflows/utils_nfvalidation_plugin" + + test("Should run nothing") { + + when { + + params { + monochrome_logs = true + test_data = '' + } + + workflow { + """ + help = false + workflow_command = null + pre_help_text = null + post_help_text = null + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should run help") { + + + when { + + params { + monochrome_logs = true + test_data = '' + } + workflow { + """ + help = true + workflow_command = null + pre_help_text = null + post_help_text = null + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.exitStatus == 0 }, + { assert workflow.stdout.any { it.contains('Input/output options') } }, + { assert workflow.stdout.any { it.contains('--outdir') } } + ) + } + } + + test("Should run help with command") { + + when { + + params { + monochrome_logs = true + test_data = '' + } + workflow { + """ + help = true + workflow_command = "nextflow run noorg/doesntexist" + pre_help_text = null + post_help_text = null + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.exitStatus == 0 }, + { assert workflow.stdout.any { it.contains('nextflow run noorg/doesntexist') } }, + { assert workflow.stdout.any { it.contains('Input/output options') } }, + { assert workflow.stdout.any { it.contains('--outdir') } } + ) + } + } + + test("Should run help with extra text") { + + + when { + + params { + monochrome_logs = true + test_data = '' + } + workflow { + """ + help = true + workflow_command = "nextflow run noorg/doesntexist" + pre_help_text = "pre-help-text" + post_help_text = "post-help-text" + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.exitStatus == 0 }, + { assert workflow.stdout.any { it.contains('pre-help-text') } }, + { assert workflow.stdout.any { it.contains('nextflow run noorg/doesntexist') } }, + { assert workflow.stdout.any { it.contains('Input/output options') } }, + { assert workflow.stdout.any { it.contains('--outdir') } }, + { assert workflow.stdout.any { it.contains('post-help-text') } } + ) + } + } + + test("Should validate params") { + + when { + + params { + monochrome_logs = true + test_data = '' + outdir = 1 + } + workflow { + """ + help = false + workflow_command = null + pre_help_text = null + post_help_text = null + validate_params = true + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.failed }, + { assert workflow.stdout.any { it.contains('ERROR ~ ERROR: Validation of pipeline parameters failed!') } } + ) + } + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json new file mode 100644 index 00000000..7626c1c9 --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json @@ -0,0 +1,96 @@ +{ + "$schema": "http://json-schema.org/draft-07/schema", + "$id": "https://raw.githubusercontent.com/./master/nextflow_schema.json", + "title": ". pipeline parameters", + "description": "", + "type": "object", + "definitions": { + "input_output_options": { + "title": "Input/output options", + "type": "object", + "fa_icon": "fas fa-terminal", + "description": "Define where the pipeline should find input data and save output data.", + "required": ["outdir"], + "properties": { + "validate_params": { + "type": "boolean", + "description": "Validate parameters?", + "default": true, + "hidden": true + }, + "outdir": { + "type": "string", + "format": "directory-path", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", + "fa_icon": "fas fa-folder-open" + }, + "test_data_base": { + "type": "string", + "default": "https://raw.githubusercontent.com/nf-core/test-datasets/modules", + "description": "Base for test data directory", + "hidden": true + }, + "test_data": { + "type": "string", + "description": "Fake test data param", + "hidden": true + } + } + }, + "generic_options": { + "title": "Generic options", + "type": "object", + "fa_icon": "fas fa-file-import", + "description": "Less common options for the pipeline, typically set in a config file.", + "help_text": "These options are common to all nf-core pipelines and allow you to customise some of the core preferences for how the pipeline runs.\n\nTypically these options would be set in a Nextflow config file loaded for all pipeline runs, such as `~/.nextflow/config`.", + "properties": { + "help": { + "type": "boolean", + "description": "Display help text.", + "fa_icon": "fas fa-question-circle", + "hidden": true + }, + "version": { + "type": "boolean", + "description": "Display version and exit.", + "fa_icon": "fas fa-question-circle", + "hidden": true + }, + "logo": { + "type": "boolean", + "default": true, + "description": "Display nf-core logo in console output.", + "fa_icon": "fas fa-image", + "hidden": true + }, + "singularity_pull_docker_container": { + "type": "boolean", + "description": "Pull Singularity container from Docker?", + "hidden": true + }, + "publish_dir_mode": { + "type": "string", + "default": "copy", + "description": "Method used to save pipeline results to output directory.", + "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", + "fa_icon": "fas fa-copy", + "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], + "hidden": true + }, + "monochrome_logs": { + "type": "boolean", + "description": "Use monochrome_logs", + "hidden": true + } + } + } + }, + "allOf": [ + { + "$ref": "#/definitions/input_output_options" + }, + { + "$ref": "#/definitions/generic_options" + } + ] +} diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml new file mode 100644 index 00000000..60b1cfff --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml @@ -0,0 +1,2 @@ +subworkflows/utils_nfvalidation_plugin: + - subworkflows/nf-core/utils_nfvalidation_plugin/** diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 07a13440..2a7c3fc5 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -1,54 +1,15 @@ /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - PRINT PARAMS SUMMARY + IMPORT MODULES / SUBWORKFLOWS / FUNCTIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { paramsSummaryLog; paramsSummaryMap } from 'plugin/nf-validation' - -def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) -def citation = '\n' + WorkflowMain.citation(workflow) + '\n' -def summary_params = paramsSummaryMap(workflow) - -// Print parameter summary log to screen -log.info logo + paramsSummaryLog(workflow) + citation - -WorkflowFuncscan.initialise(params, log) - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - CONFIG FILES -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) -ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() -ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() -ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - IMPORT LOCAL MODULES/SUBWORKFLOWS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -// -// SUBWORKFLOW: Consisting of a mix of local and nf-core/modules -// -include { INPUT_CHECK } from '../subworkflows/local/input_check' - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - IMPORT NF-CORE MODULES/SUBWORKFLOWS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -// -// MODULE: Installed directly from nf-core/modules -// -include { FASTQC } from '../modules/nf-core/fastqc/main' -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' +include { FASTQC } from '../modules/nf-core/fastqc/main' +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { paramsSummaryMap } from 'plugin/nf-validation' +include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -56,50 +17,45 @@ include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoft ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// Info required for completion email and summary -def multiqc_report = [] - workflow FUNCSCAN { - ch_versions = Channel.empty() + take: + ch_samplesheet // channel: samplesheet read in from --input - // - // SUBWORKFLOW: Read in samplesheet, validate and stage input files - // - INPUT_CHECK ( - file(params.input) - ) - ch_versions = ch_versions.mix(INPUT_CHECK.out.versions) - // TODO: OPTIONAL, you can use nf-validation plugin to create an input channel from the samplesheet with Channel.fromSamplesheet("input") - // See the documentation https://nextflow-io.github.io/nf-validation/samplesheets/fromSamplesheet/ - // ! There is currently no tooling to help you write a sample sheet schema + main: + + ch_versions = Channel.empty() + ch_multiqc_files = Channel.empty() // // MODULE: Run FastQC // FASTQC ( - INPUT_CHECK.out.reads + ch_samplesheet ) + ch_multiqc_files = ch_multiqc_files.mix(FASTQC.out.zip.collect{it[1]}) ch_versions = ch_versions.mix(FASTQC.out.versions.first()) - CUSTOM_DUMPSOFTWAREVERSIONS ( - ch_versions.unique().collectFile(name: 'collated_versions.yml') - ) + // + // Collate and save software versions + // + softwareVersionsToYAML(ch_versions) + .collectFile(storeDir: "${params.outdir}/pipeline_info", name: 'nf_core_pipeline_software_mqc_versions.yml', sort: true, newLine: true) + .set { ch_collated_versions } // // MODULE: MultiQC // - workflow_summary = WorkflowFuncscan.paramsSummaryMultiqc(workflow, summary_params) - ch_workflow_summary = Channel.value(workflow_summary) - - methods_description = WorkflowFuncscan.methodsDescriptionText(workflow, ch_multiqc_custom_methods_description, params) - ch_methods_description = Channel.value(methods_description) - - ch_multiqc_files = Channel.empty() - ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(CUSTOM_DUMPSOFTWAREVERSIONS.out.mqc_yml.collect()) - ch_multiqc_files = ch_multiqc_files.mix(FASTQC.out.zip.collect{it[1]}.ifEmpty([])) + ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) + ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() + ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() + summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") + ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) + ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) + ch_methods_description = Channel.value(methodsDescriptionText(ch_multiqc_custom_methods_description)) + ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) + ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) + ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml', sort: false)) MULTIQC ( ch_multiqc_files.collect(), @@ -107,31 +63,10 @@ workflow FUNCSCAN { ch_multiqc_custom_config.toList(), ch_multiqc_logo.toList() ) - multiqc_report = MULTIQC.out.report.toList() -} - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - COMPLETION EMAIL AND SUMMARY -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -workflow.onComplete { - if (params.email || params.email_on_fail) { - NfcoreTemplate.email(workflow, params, summary_params, projectDir, log, multiqc_report) - } - NfcoreTemplate.dump_parameters(workflow, params) - NfcoreTemplate.summary(workflow, params, log) - if (params.hook_url) { - NfcoreTemplate.IM_notification(workflow, params, summary_params, projectDir, log) - } -} -workflow.onError { - if (workflow.errorReport.contains("Process requirement exceeds available memory")) { - println("🛑 Default resources exceed availability 🛑 ") - println("💡 See here on how to configure pipeline: https://nf-co.re/docs/usage/configuration#tuning-workflow-resources 💡") - } + emit: + multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html + versions = ch_versions // channel: [ path(versions.yml) ] } /* From 5b7b09babd8f2ca18a3cce5fea6d043102c2358d Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 27 Feb 2024 22:39:19 +0100 Subject: [PATCH 043/341] add mmseqs modules --- conf/modules.config | 13 ++++ modules.json | 20 ++++++ .../nf-core/mmseqs/createdb/environment.yml | 7 ++ modules/nf-core/mmseqs/createdb/main.nf | 65 +++++++++++++++++++ modules/nf-core/mmseqs/createdb/meta.yml | 47 ++++++++++++++ .../nf-core/mmseqs/createtsv/environment.yml | 7 ++ modules/nf-core/mmseqs/createtsv/main.nf | 63 ++++++++++++++++++ modules/nf-core/mmseqs/createtsv/meta.yml | 65 +++++++++++++++++++ .../nf-core/mmseqs/databases/environment.yml | 7 ++ modules/nf-core/mmseqs/databases/main.nf | 62 ++++++++++++++++++ modules/nf-core/mmseqs/databases/meta.yml | 33 ++++++++++ .../nf-core/mmseqs/taxonomy/environment.yml | 9 +++ modules/nf-core/mmseqs/taxonomy/main.nf | 65 +++++++++++++++++++ modules/nf-core/mmseqs/taxonomy/meta.yml | 48 ++++++++++++++ nextflow.config | 7 ++ workflows/funcscan.nf | 44 +++++++++++++ 16 files changed, 562 insertions(+) create mode 100644 modules/nf-core/mmseqs/createdb/environment.yml create mode 100644 modules/nf-core/mmseqs/createdb/main.nf create mode 100644 modules/nf-core/mmseqs/createdb/meta.yml create mode 100644 modules/nf-core/mmseqs/createtsv/environment.yml create mode 100644 modules/nf-core/mmseqs/createtsv/main.nf create mode 100644 modules/nf-core/mmseqs/createtsv/meta.yml create mode 100644 modules/nf-core/mmseqs/databases/environment.yml create mode 100644 modules/nf-core/mmseqs/databases/main.nf create mode 100644 modules/nf-core/mmseqs/databases/meta.yml create mode 100644 modules/nf-core/mmseqs/taxonomy/environment.yml create mode 100644 modules/nf-core/mmseqs/taxonomy/main.nf create mode 100644 modules/nf-core/mmseqs/taxonomy/meta.yml diff --git a/conf/modules.config b/conf/modules.config index aad4d949..669f8402 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -52,6 +52,19 @@ process { ext.prefix = { "${meta.id}.fa" } } + withName: MMSEQS_DATABASES { + publishDir = [ + path: { "${params.outdir}/databases/mmseqs_taxonomy" }, + mode: params.publish_dir_mode, + enabled: params.save_databases, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.args = [ + params.classify_taxonomy_mmseqs_db_savetmp ? "" : "--remove-tmp-files" , + ].join(' ').trim() + } + + withName: PROKKA { publishDir = [ path: { "${params.outdir}/annotation/prokka/" }, diff --git a/modules.json b/modules.json index 71a31800..fc89ae2c 100644 --- a/modules.json +++ b/modules.json @@ -141,6 +141,26 @@ "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, + "mmseqs/createdb": { + "branch": "master", + "git_sha": "18a43d316b6fd683dc2346867b42882b99811cfd", + "installed_by": ["modules"] + }, + "mmseqs/createtsv": { + "branch": "master", + "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", + "installed_by": ["modules"] + }, + "mmseqs/databases": { + "branch": "master", + "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", + "installed_by": ["modules"] + }, + "mmseqs/taxonomy": { + "branch": "master", + "git_sha": "8455be677998258bf40ab3be550c6a96f456cc23", + "installed_by": ["modules"] + }, "multiqc": { "branch": "master", "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", diff --git a/modules/nf-core/mmseqs/createdb/environment.yml b/modules/nf-core/mmseqs/createdb/environment.yml new file mode 100644 index 00000000..77b28f59 --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/environment.yml @@ -0,0 +1,7 @@ +name: mmseqs_createdb +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/createdb/main.nf b/modules/nf-core/mmseqs/createdb/main.nf new file mode 100644 index 00000000..9487e5bc --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/main.nf @@ -0,0 +1,65 @@ +process MMSEQS_CREATEDB { + tag "$meta.id" + label 'process_low' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + tuple val(meta), path(sequence) + + output: + tuple val(meta), path("${prefix}/"), emit: db + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def is_compressed = sequence.getExtension() == "gz" ? true : false + def sequence_name = is_compressed ? sequence.getBaseName() : sequence + """ + if [ "${is_compressed}" == "true" ]; then + gzip -c -d ${sequence} > ${sequence_name} + fi + + mkdir -p ${prefix} + + mmseqs \\ + createdb \\ + ${sequence_name} \\ + ${prefix}/${prefix} \\ + $args \\ + --compressed 1 + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + mkdir -p ${prefix} + + touch ${prefix}/${prefix} + touch ${prefix}/${prefix}.dbtype + touch ${prefix}/${prefix}.index + touch ${prefix}/${prefix}.lookup + touch ${prefix}/${prefix}.source + touch ${prefix}/${prefix}_h + touch ${prefix}/${prefix}_h.dbtype + touch ${prefix}/${prefix}_h.index + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/mmseqs/createdb/meta.yml b/modules/nf-core/mmseqs/createdb/meta.yml new file mode 100644 index 00000000..a011020b --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/meta.yml @@ -0,0 +1,47 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json +name: "mmseqs_createdb" +description: Create an MMseqs database from an existing FASTA/Q file +keywords: + - protein sequence + - databases + - clustering + - searching + - indexing + - mmseqs2 +tools: + - "mmseqs": + description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + homepage: "https://github.com/soedinglab/MMseqs2" + documentation: "https://mmseqs.com/latest/userguide.pdf" + tool_dev_url: "https://github.com/soedinglab/MMseqs2" + doi: "10.1093/bioinformatics/btw006" + licence: ["GPL v3"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - sequence: + type: file + description: Input sequences in FASTA/Q (zipped or unzipped) format to parse into an mmseqs database + pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,fastq,fastq.gz,fq,fq.gz}" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db: + type: directory + description: The created MMseqs2 database + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@Joon-Klaps" +maintainers: + - "@Joon-Klaps" + - "@vagkaratzas" diff --git a/modules/nf-core/mmseqs/createtsv/environment.yml b/modules/nf-core/mmseqs/createtsv/environment.yml new file mode 100644 index 00000000..4840fc02 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/environment.yml @@ -0,0 +1,7 @@ +name: mmseqs_createtsv +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf new file mode 100644 index 00000000..ee58b10f --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -0,0 +1,63 @@ + +process MMSEQS_CREATETSV { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + tuple val(meta), path(db_result) + tuple val(meta2), path(db_query) + tuple val(meta3), path(db_target) + + output: + tuple val(meta), path("*.tsv"), emit: tsv + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def args2 = task.ext.args ?: "*.dbtype" + def args3 = task.ext.args ?: "*.dbtype" + def args4 = task.ext.args ?: "*.dbtype" + def prefix = task.ext.prefix ?: "${meta.id}" + db_target = db_target ?: "${db_query}" // optional argument db_target as in many cases, it's the same as db_query + """ + # Extract files with specified args based suffix | remove suffix | isolate longest common substring of files + DB_RESULT_PATH_NAME=\$(find -L "$db_result/" -maxdepth 1 -name "$args2" | sed 's/\\.[^.]*\$//' | sed -e 'N;s/^\\(.*\\).*\\n\\1.*\$/\\1\\n\\1/;D' ) + DB_QUERY_PATH_NAME=\$(find -L "$db_query/" -maxdepth 1 -name "$args3" | sed 's/\\.[^.]*\$//' | sed -e 'N;s/^\\(.*\\).*\\n\\1.*\$/\\1\\n\\1/;D' ) + DB_TARGET_PATH_NAME=\$(find -L "$db_target/" -maxdepth 1 -name "$args4" | sed 's/\\.[^.]*\$//' | sed -e 'N;s/^\\(.*\\).*\\n\\1.*\$/\\1\\n\\1/;D' ) + + mmseqs \\ + createtsv \\ + \$DB_QUERY_PATH_NAME \\ + \$DB_TARGET_PATH_NAME \\ + \$DB_RESULT_PATH_NAME \\ + ${prefix}.tsv \\ + $args \\ + --threads ${task.cpus} \\ + --compressed 1 + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.tsv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/mmseqs/createtsv/meta.yml b/modules/nf-core/mmseqs/createtsv/meta.yml new file mode 100644 index 00000000..e85b066f --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/meta.yml @@ -0,0 +1,65 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json +name: "mmseqs_createtsv" +description: Create a tsv file from a query and a target database as well as the result database +keywords: + - protein sequence + - databases + - clustering + - searching + - indexing + - mmseqs2 + - tsv +tools: + - "mmseqs": + description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + homepage: "https://github.com/soedinglab/MMseqs2" + documentation: "https://mmseqs.com/latest/userguide.pdf" + tool_dev_url: "https://github.com/soedinglab/MMseqs2" + doi: "10.1093/bioinformatics/btw006" + licence: ["GPL v3"] +input: + # Only when we have meta + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_result: + type: directory + description: an MMseqs2 database with result data + - meta2: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_query: + type: directory + description: an MMseqs2 database with query data + - meta3: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_target: + type: directory + description: an MMseqs2 database with target data +output: + #Only when we have meta + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - tsv: + type: file + description: The resulting tsv file created using the query, target and result MMseqs databases + pattern: "*.{tsv}" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@Joon-Klaps" +maintainers: + - "@Joon-Klaps" diff --git a/modules/nf-core/mmseqs/databases/environment.yml b/modules/nf-core/mmseqs/databases/environment.yml new file mode 100644 index 00000000..3bf8437d --- /dev/null +++ b/modules/nf-core/mmseqs/databases/environment.yml @@ -0,0 +1,7 @@ +name: mmseqs_databases +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::mmseqs2=15.6f452 diff --git a/modules/nf-core/mmseqs/databases/main.nf b/modules/nf-core/mmseqs/databases/main.nf new file mode 100644 index 00000000..3e228b29 --- /dev/null +++ b/modules/nf-core/mmseqs/databases/main.nf @@ -0,0 +1,62 @@ +process MMSEQS_DATABASES { + tag "${database}" + label 'process_medium' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + val database + + output: + path "${prefix}/" , emit: database + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: 'mmseqs_database' + """ + mkdir ${prefix}/ + + mmseqs databases \\ + ${database} \\ + ${prefix}/database \\ + tmp/ \\ + --threads ${task.cpus} \\ + --compressed 1 \\ + ${args} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ + + stub: + prefix = task.ext.prefix ?: 'mmseqs_database' + """ + mkdir ${prefix}/ + + touch ${prefix}/database + touch ${prefix}/database.dbtype + touch ${prefix}/database_h + touch ${prefix}/database_h.dbtype + touch ${prefix}/database_h.index + touch ${prefix}/database.index + touch ${prefix}/database.lookup + touch ${prefix}/database_mapping + touch ${prefix}/database.source + touch ${prefix}/database_taxonomy + touch ${prefix}/database.version + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: /') + END_VERSIONS + """ +} diff --git a/modules/nf-core/mmseqs/databases/meta.yml b/modules/nf-core/mmseqs/databases/meta.yml new file mode 100644 index 00000000..803a87f6 --- /dev/null +++ b/modules/nf-core/mmseqs/databases/meta.yml @@ -0,0 +1,33 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json +name: "mmseqs_databases" +description: Download an mmseqs-formatted database +keywords: + - database + - indexing + - clustering + - searching +tools: + - "mmseqs": + description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + homepage: "https://github.com/soedinglab/MMseqs2" + documentation: "https://mmseqs.com/latest/userguide.pdf" + tool_dev_url: "https://github.com/soedinglab/MMseqs2" + doi: "10.1093/bioinformatics/btw006" + licence: ["GPL v3"] +input: + - database: + type: string + description: Database available through the mmseqs2 databases interface - see https://github.com/soedinglab/MMseqs2/wiki#downloading-databases for details +output: + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - database: + type: directory + description: Directory containing processed mmseqs database +authors: + - "@prototaxites" +maintainers: + - "@prototaxites" diff --git a/modules/nf-core/mmseqs/taxonomy/environment.yml b/modules/nf-core/mmseqs/taxonomy/environment.yml new file mode 100644 index 00000000..fa40c277 --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/environment.yml @@ -0,0 +1,9 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "mmseqs_taxonomy" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::mmseqs2=15.6f452" diff --git a/modules/nf-core/mmseqs/taxonomy/main.nf b/modules/nf-core/mmseqs/taxonomy/main.nf new file mode 100644 index 00000000..54849885 --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/main.nf @@ -0,0 +1,65 @@ +process MMSEQS_TAXONOMY { + tag "$meta.id" + label 'process_high' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mmseqs2:15.6f452--pl5321h6a68c12_0': + 'biocontainers/mmseqs2:15.6f452--pl5321h6a68c12_0' }" + + input: + tuple val(meta), path(db_query) + path(db_target) + + output: + tuple val(meta), path("${prefix}_taxonomy"), emit: db_taxonomy + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def args2 = task.ext.args2 ?: "*.dbtype" //represents the db_query + def args3 = task.ext.args3 ?: "*.dbtype" //represents the db_target + prefix = task.ext.prefix ?: "${meta.id}" + + """ + mkdir -p ${prefix}_taxonomy + + # Extract files with specified args based suffix | remove suffix | isolate longest common substring of files + DB_QUERY_PATH_NAME=\$(find -L "${db_query}/" -maxdepth 1 -name "${args2}" | sed 's/\\.[^.]*\$//' | sed -e 'N;s/^\\(.*\\).*\\n\\1.*\$/\\1\\n\\1/;D' ) + DB_TARGET_PATH_NAME=\$(find -L "${db_target}/" -maxdepth 1 -name "${args3}" | sed 's/\\.[^.]*\$//' | sed -e 'N;s/^\\(.*\\).*\\n\\1.*\$/\\1\\n\\1/;D' ) + + mmseqs \\ + taxonomy \\ + \$DB_QUERY_PATH_NAME \\ + \$DB_TARGET_PATH_NAME \\ + ${prefix}_taxonomy/${prefix} \\ + tmp1 \\ + $args \\ + --threads ${task.cpus} \\ + --compressed 1 + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + + """ + mkdir -p ${prefix}_taxonomy + touch ${prefix}_taxonomy/${prefix}.{0..25} + touch ${prefix}_taxonomy/${prefix}.dbtype + touch ${prefix}_taxonomy/${prefix}.index + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + mmseqs: \$(mmseqs | grep 'Version' | sed 's/MMseqs2 Version: //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/mmseqs/taxonomy/meta.yml b/modules/nf-core/mmseqs/taxonomy/meta.yml new file mode 100644 index 00000000..d836029c --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/meta.yml @@ -0,0 +1,48 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "mmseqs_taxonomy" +description: Computes the lowest common ancestor by identifying the query sequence homologs against the target database. +keywords: + - protein sequence + - nucleotide sequence + - databases + - taxonomy + - homologs + - mmseqs2 +tools: + - "mmseqs": + description: "MMseqs2: ultra fast and sensitive sequence search and clustering suite" + homepage: "https://github.com/soedinglab/MMseqs2" + documentation: "https://mmseqs.com/latest/userguide.pdf" + tool_dev_url: "https://github.com/soedinglab/MMseqs2" + doi: "10.1093/bioinformatics/btw006" + licence: ["GPL v3"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_query: + type: directory + description: An MMseqs2 database with query data + - db_target: + type: directory + description: an MMseqs2 database with target data including the taxonomy classification +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - db_taxonomy: + type: directory + description: An MMseqs2 database with target data including the taxonomy classification + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@darcy220606" +maintainers: + - "@darcy220606" diff --git a/nextflow.config b/nextflow.config index b15a01df..5387a34f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -17,6 +17,13 @@ params { igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false + // Taxonomy classification options + classify_taxonomy = true + + classify_taxonomy_mmseqs_db_localpath = null + classify_taxonomy_mmseqs_db = 'SILVA' + classify_taxonomy_mmseqs_db_savetmp = false + // Annotation options annotation_tool = 'pyrodigal' diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 64bedecc..92c60190 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -91,6 +91,10 @@ include { PRODIGAL as PRODIGAL_GBK } from '../modules/nf-core/prodigal/ include { PYRODIGAL } from '../modules/nf-core/pyrodigal/main' include { BAKTA_BAKTADBDOWNLOAD } from '../modules/nf-core/bakta/baktadbdownload/main' include { BAKTA_BAKTA } from '../modules/nf-core/bakta/bakta/main' +include { MMSEQS_CREATEDB } from '../modules/nf-core/mmseqs/createdb/main' +include { MMSEQS_DATABASES } from '../modules/nf-core/mmseqs/databases/main' +include { MMSEQS_TAXONOMY } from '../modules/nf-core/mmseqs/taxonomy/main' +include { MMSEQS_CREATETSV } from '../modules/nf-core/mmseqs/createtsv/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -136,6 +140,46 @@ workflow FUNCSCAN { [ meta, fasta ] } + /* + TAXONOMIC CLASSIFICATION + */ + // The final subworkflow reports need taxonomic classification + // This can be either on NT or AA level depending on annotation + // NOTE: (AA tax. classification will be added only when its PR is merged - NOW - only on NT) + //TODO RUN MMSEQS/database /create db and taxonomy and converttsv / and grab teh output table + if ( params.classify_taxonomy == true ) { + + // Download the ref db if not supplied by user + if ( params.classify_taxonomy_mmseqs_db_localpath ) { + ch_mmseqs_db = Channel + .fromPath( params.classify_taxonomy_mmseqs_db_localpath ) + .first() + } else { + MMSEQS_DATABASES ( params.classify_taxonomy_mmseqs_db ) + ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) + ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) + } + + // Create db for query contigs, assign taxonomy and convert to table format + MMSEQS_CREATEDB ( ch_prepped_input ) + ch_versions = ch_versions.mix(MMSEQS_CREATEDB.out.versions) + ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db + MMSEQS_TAXONOMY ( ch_taxonomy_querydb, ch_mmseqs_db ) + ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) + ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db + MMSEQS_CREATETSV ( ch_taxonomy_querydb, ch_taxonomy_querydb_taxdb, [[:],[]] ) + ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) + ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv + + } else { + + ch_mmseqs_db = Channel.empty() + ch_taxonomy_querydb = Channel.empty() + ch_taxonomy_querydb_taxdb = Channel.empty() + ch_taxonomy_tsv = Channel.empty() + + } + /* ANNOTATION */ From 6ce2f6712df52362bb29a0be07c5cb5a3eb38fe5 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 28 Feb 2024 13:26:32 +0100 Subject: [PATCH 044/341] Add all parametrs necessary in config files --- conf/modules.config | 40 ++++++++++++++++++- nextflow.config | 20 +++++++--- nextflow_schema.json | 90 +++++++++++++++++++++++++++++++++++++------ workflows/funcscan.nf | 2 +- 4 files changed, 133 insertions(+), 19 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 669f8402..0faf5f7c 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -54,16 +54,52 @@ process { withName: MMSEQS_DATABASES { publishDir = [ - path: { "${params.outdir}/databases/mmseqs_taxonomy" }, + path: { "${params.outdir}/databases/" }, mode: params.publish_dir_mode, enabled: params.save_databases, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.classify_taxonomy_mmseqs_db_savetmp ? "" : "--remove-tmp-files" , + params.taxonomy_mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , ].join(' ').trim() } + withName: MMSEQS_CREATEDB { + publishDir = [ + path: { "${params.outdir}/taxonomy/mmseqs_createdb/" }, + mode: params.publish_dir_mode, + enabled: params.taxonomy_mmseqs_save_intermedfiles, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + + withName: MMSEQS_TAXONOMY { + publishDir = [ + path: { "${params.outdir}/taxonomy/mmseqs_taxonomy/" }, + mode: params.publish_dir_mode, + enabled: params.taxonomy_mmseqs_save_intermedfiles, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.args = [ + params.taxonomy_mmseqs_taxonomy_savetmp ? "" : "--remove-tmp-files", + "--search-type ${params.taxonomy_mmseqs_taxonomy_searchtype}", + "--lca-ranks ${params.taxonomy_mmseqs_taxonomy_lcaranks}", + "--tax-lineage ${params.taxonomy_mmseqs_taxonomy_taxlineage}", + "-s ${params.taxonomy_mmseqs_taxonomy_sensitivity}", + "--orf-filter-s ${params.taxonomy_mmseqs_taxonomy_orffilters}", + "--lca-mode ${params.taxonomy_mmseqs_taxonomy_lcamode}", + "--vote-mode ${params.taxonomy_mmseqs_taxonomy_votemode}", + "--majority ${params.taxonomy_mmseqs_taxonomy_majority}" + ].join(' ').trim() + } + + withName: MMSEQS_CREATETSV { + publishDir = [ + path: { "${params.outdir}/taxonomy/mmseqs_createtsv/${meta.id}" }, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } withName: PROKKA { publishDir = [ diff --git a/nextflow.config b/nextflow.config index 5387a34f..edcaa6ca 100644 --- a/nextflow.config +++ b/nextflow.config @@ -19,11 +19,21 @@ params { // Taxonomy classification options classify_taxonomy = true - - classify_taxonomy_mmseqs_db_localpath = null - classify_taxonomy_mmseqs_db = 'SILVA' - classify_taxonomy_mmseqs_db_savetmp = false - + taxonomy_mmseqs_save_intermedfiles = false + + taxonomy_mmseqs_databases_localpath = null + taxonomy_mmseqs_databases_id = 'SILVA' + taxonomy_mmseqs_databases_savetmp = false + + taxonomy_mmseqs_taxonomy_savetmp = false + taxonomy_mmseqs_taxonomy_searchtype = 2 + taxonomy_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' + taxonomy_mmseqs_taxonomy_taxlineage = 1 + taxonomy_mmseqs_taxonomy_sensitivity = 5.0 + taxonomy_mmseqs_taxonomy_orffilters = 2.0 + taxonomy_mmseqs_taxonomy_lcamode = 3 + taxonomy_mmseqs_taxonomy_votemode = 1 + taxonomy_mmseqs_taxonomy_majority = 0.5 // Annotation options annotation_tool = 'pyrodigal' diff --git a/nextflow_schema.json b/nextflow_schema.json index c0b5f623..79fafdac 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -68,6 +68,23 @@ }, "fa_icon": "fas fa-network-wired" }, + "taxonomy": { + "title": "Taxonomy", + "type": "object", + "description": "These options influence whether to activate the taxonomic classification of contigs", + "default": "", + "fa_icon": "fas fa-address-book", + "properties": { + "classify_taxonomy": { + "type": "boolean", + "default": true, + "description": "Activates the taxonomic classification of contigs" + }, + "taxonomy_mmseqs_save_intermedfiles": { + "type": "boolean" + } + } + }, "annotation": { "title": "Annotation", "type": "object", @@ -87,7 +104,8 @@ "fa_icon": "fas fa-save" } }, - "fa_icon": "fas fa-file-signature" + "fa_icon": "fas fa-file-signature", + "help_text": "" }, "annotation_bakta": { "title": "Annotation: BAKTA", @@ -259,7 +277,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -280,7 +298,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 1e-6, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -528,7 +546,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0.0, + "default": 0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" @@ -557,7 +575,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1.0, + "default": -1, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -865,7 +883,7 @@ "default": 1000, "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.", "fa_icon": "fas fa-ruler-horizontal", - "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" + "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> \u26a0\ufe0f This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" }, "bgc_antismash_contigminlength": { "type": "integer", @@ -1033,7 +1051,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 0.000000001, + "default": 1e-9, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { @@ -1337,15 +1355,15 @@ } }, "allOf": [ - { - "$ref": "#/definitions/annotation_pyrodigal" - }, { "$ref": "#/definitions/input_output_options" }, { "$ref": "#/definitions/screening_type_activation" }, + { + "$ref": "#/definitions/taxonomy" + }, { "$ref": "#/definitions/annotation" }, @@ -1358,6 +1376,9 @@ { "$ref": "#/definitions/annotation_prodigal" }, + { + "$ref": "#/definitions/annotation_pyrodigal" + }, { "$ref": "#/definitions/database_downloading_options" }, @@ -1418,5 +1439,52 @@ { "$ref": "#/definitions/generic_options" } - ] + ], + "properties": { + "taxonomy_mmseqs_databases_localpath": { + "type": "string" + }, + "taxonomy_mmseqs_databases_id": { + "type": "string", + "default": "SILVA" + }, + "taxonomy_mmseqs_databases_savetmp": { + "type": "boolean" + }, + "taxonomy_mmseqs_taxonomy_savetmp": { + "type": "boolean" + }, + "taxonomy_mmseqs_taxonomy_searchtype": { + "type": "integer", + "default": 2 + }, + "taxonomy_mmseqs_taxonomy_lcaranks": { + "type": "string", + "default": "kingdom,phylum,class,order,family,genus,species" + }, + "taxonomy_mmseqs_taxonomy_taxlineage": { + "type": "integer", + "default": 1 + }, + "taxonomy_mmseqs_taxonomy_sensitivity": { + "type": "integer", + "default": 5 + }, + "taxonomy_mmseqs_taxonomy_orffilters": { + "type": "integer", + "default": 2 + }, + "taxonomy_mmseqs_taxonomy_lcamode": { + "type": "integer", + "default": 3 + }, + "taxonomy_mmseqs_taxonomy_votemode": { + "type": "integer", + "default": 1 + }, + "taxonomy_mmseqs_taxonomy_majority": { + "type": "number", + "default": 0.5 + } + } } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 92c60190..3efcb48a 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -155,7 +155,7 @@ workflow FUNCSCAN { .fromPath( params.classify_taxonomy_mmseqs_db_localpath ) .first() } else { - MMSEQS_DATABASES ( params.classify_taxonomy_mmseqs_db ) + MMSEQS_DATABASES ( params.taxonomy_mmseqs_databases_id ) ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) } From d864eeae894d0e17ba562ff46b5a496de395c88c Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Wed, 28 Feb 2024 16:23:01 +0100 Subject: [PATCH 045/341] Add parametrs to schema version1 --- nextflow_schema.json | 4 +++- workflows/funcscan.nf | 2 +- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 79fafdac..27f053fd 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1442,7 +1442,9 @@ ], "properties": { "taxonomy_mmseqs_databases_localpath": { - "type": "string" + "type": "string", + "description": "", + "help_text": "" }, "taxonomy_mmseqs_databases_id": { "type": "string", diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 3efcb48a..0488cd1b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -152,7 +152,7 @@ workflow FUNCSCAN { // Download the ref db if not supplied by user if ( params.classify_taxonomy_mmseqs_db_localpath ) { ch_mmseqs_db = Channel - .fromPath( params.classify_taxonomy_mmseqs_db_localpath ) + .fromPath( params.taxonomy_mmseqs_databases_localpath ) .first() } else { MMSEQS_DATABASES ( params.taxonomy_mmseqs_databases_id ) From 1a6b480aa3dbfe7e9d09c48f4bfe4c03fc2ef36f Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 29 Feb 2024 12:15:26 +0100 Subject: [PATCH 046/341] update the schema --- conf/modules.config | 1 - nextflow.config | 5 +- nextflow_schema.json | 155 ++++++++++++++++++++++++++++--------------- 3 files changed, 105 insertions(+), 56 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 0faf5f7c..3cb9826f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -89,7 +89,6 @@ process { "--orf-filter-s ${params.taxonomy_mmseqs_taxonomy_orffilters}", "--lca-mode ${params.taxonomy_mmseqs_taxonomy_lcamode}", "--vote-mode ${params.taxonomy_mmseqs_taxonomy_votemode}", - "--majority ${params.taxonomy_mmseqs_taxonomy_majority}" ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index edcaa6ca..b5076cd4 100644 --- a/nextflow.config +++ b/nextflow.config @@ -29,11 +29,10 @@ params { taxonomy_mmseqs_taxonomy_searchtype = 2 taxonomy_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' taxonomy_mmseqs_taxonomy_taxlineage = 1 - taxonomy_mmseqs_taxonomy_sensitivity = 5.0 - taxonomy_mmseqs_taxonomy_orffilters = 2.0 + taxonomy_mmseqs_taxonomy_sensitivity = '5.0' + taxonomy_mmseqs_taxonomy_orffilters = '2.0' taxonomy_mmseqs_taxonomy_lcamode = 3 taxonomy_mmseqs_taxonomy_votemode = 1 - taxonomy_mmseqs_taxonomy_majority = 0.5 // Annotation options annotation_tool = 'pyrodigal' diff --git a/nextflow_schema.json b/nextflow_schema.json index 27f053fd..088cc41b 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -78,13 +78,107 @@ "classify_taxonomy": { "type": "boolean", "default": true, - "description": "Activates the taxonomic classification of contigs" + "description": "Activates the taxonomic classification of contigs", + "fa_icon": "fas fa-ad" }, "taxonomy_mmseqs_save_intermedfiles": { - "type": "boolean" + "type": "boolean", + "fa_icon": "fas fa-file-download" } } }, + "taxonomy_mmseqs_databases": { + "title": "Taxonomy: MMseqs databases", + "type": "object", + "description": "These parameters influence the database to be used in classifying the taxonomy.", + "default": "", + "properties": { + "taxonomy_mmseqs_databases_localpath": { + "type": "string", + "description": "Specifiy a path to MMsqes2 formatted database.", + "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", + "fa_icon": "fab fa-stackpath" + }, + "taxonomy_mmseqs_databases_id": { + "type": "string", + "default": "SILVA", + "help_text": "Specify the MMseqs2 formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database, however the database chosen must include taxonomic classifications. For example both GTDB, an amico acid database and SILVA, a nucleotide database are both databases provided by MMseqs2 that have taxonomic classifications. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", + "description": "Specify the label of the database to be used.", + "fa_icon": "fas fa-address-card" + }, + "taxonomy_mmseqs_databases_savetmp": { + "type": "boolean", + "help_text": "This flag saves in the output folder the temporary files created when downloading the database and creating in the mmseqs2 format. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", + "description": "Specify whether the temporary files should be saved.", + "fa_icon": "fas fa-file-download" + } + }, + "fa_icon": "far fa-address-card" + }, + "taxonomy_mmseqs2_taxonomy": { + "title": "Taxonomy: MMseqs2 taxonomy", + "type": "object", + "description": "These parameters influence the taxonomic classification step.", + "default": "", + "properties": { + "taxonomy_mmseqs_taxonomy_savetmp": { + "type": "boolean", + "help_text": "This flag saves in the output folder the temporary files created when creating the taxonomy database and final 'tsv' file. Save More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--remove-tmp-files`\".\n", + "description": "Specify whether to save the temporary files.", + "fa_icon": "fab fa-adversal" + }, + "taxonomy_mmseqs_taxonomy_searchtype": { + "type": "integer", + "default": 2, + "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--search-type`\".", + "description": "Specify the alignment type between database and query.", + "fa_icon": "fas fa-align-center" + }, + "taxonomy_mmseqs_taxonomy_lcaranks": { + "type": "string", + "default": "kingdom,phylum,class,order,family,genus,species", + "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final '.tsv' file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-ranks`\".", + "description": "Specify the taxonomic levels to display in the result table.", + "fa_icon": "fas fa-stream" + }, + "taxonomy_mmseqs_taxonomy_taxlineage": { + "type": "integer", + "default": 1, + "help_text": "This flag specifies whether the taxonomic lineage should be included in the output '.tsv' file. The taxonomic lineage is obtained due to the internal module of mmseqs taxonomy that implements the least common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g., k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g., 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", + "description": "Specify whether to include or remove the taxonomic lineage.", + "fa_icon": "fab fa-audible" + }, + "taxonomy_mmseqs_taxonomy_sensitivity": { + "type": "string", + "default": "5.0", + "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g., '1.0' and a a very sensitive search requires e.g., '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", + "description": "Specify the speed and sensitivity for taxonomy assignment.", + "fa_icon": "fas fa-history" + }, + "taxonomy_mmseqs_taxonomy_orffilters": { + "type": "string", + "default": "2.0", + "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy assigning step, mmseqs2 searches the predicted ORFs against the database provided. This value specifies the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--orf-filter-s`\".", + "description": "Specify the ORF search speed in the prefilter step.", + "fa_icon": "fas fa-clock" + }, + "taxonomy_mmseqs_taxonomy_lcamode": { + "type": "integer", + "default": 3, + "help_text": "This flag specifies the strategy used for assigning the least common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like evalue and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", + "description": "Specify the mode to assign the taxonomy.", + "fa_icon": "fas fa-broom" + }, + "taxonomy_mmseqs_taxonomy_votemode": { + "type": "integer", + "default": 1, + "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--vote-mode`\".", + "description": "Specify the weights of the taxonomic assignment.", + "fa_icon": "fas fa-poll" + } + }, + "fa_icon": "fas fa-tag" + }, "annotation": { "title": "Annotation", "type": "object", @@ -1364,6 +1458,12 @@ { "$ref": "#/definitions/taxonomy" }, + { + "$ref": "#/definitions/taxonomy_mmseqs_databases" + }, + { + "$ref": "#/definitions/taxonomy_mmseqs2_taxonomy" + }, { "$ref": "#/definitions/annotation" }, @@ -1439,54 +1539,5 @@ { "$ref": "#/definitions/generic_options" } - ], - "properties": { - "taxonomy_mmseqs_databases_localpath": { - "type": "string", - "description": "", - "help_text": "" - }, - "taxonomy_mmseqs_databases_id": { - "type": "string", - "default": "SILVA" - }, - "taxonomy_mmseqs_databases_savetmp": { - "type": "boolean" - }, - "taxonomy_mmseqs_taxonomy_savetmp": { - "type": "boolean" - }, - "taxonomy_mmseqs_taxonomy_searchtype": { - "type": "integer", - "default": 2 - }, - "taxonomy_mmseqs_taxonomy_lcaranks": { - "type": "string", - "default": "kingdom,phylum,class,order,family,genus,species" - }, - "taxonomy_mmseqs_taxonomy_taxlineage": { - "type": "integer", - "default": 1 - }, - "taxonomy_mmseqs_taxonomy_sensitivity": { - "type": "integer", - "default": 5 - }, - "taxonomy_mmseqs_taxonomy_orffilters": { - "type": "integer", - "default": 2 - }, - "taxonomy_mmseqs_taxonomy_lcamode": { - "type": "integer", - "default": 3 - }, - "taxonomy_mmseqs_taxonomy_votemode": { - "type": "integer", - "default": 1 - }, - "taxonomy_mmseqs_taxonomy_majority": { - "type": "number", - "default": 0.5 - } - } + ] } From 0c56c1f7e1c6562a7764affdc2ce0ff6fdb394eb Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 29 Feb 2024 13:55:45 +0100 Subject: [PATCH 047/341] add the docs info --- CITATIONS.md | 4 ++++ docs/output.md | 24 +++++++++++++++++++++++- 2 files changed, 27 insertions(+), 1 deletion(-) diff --git a/CITATIONS.md b/CITATIONS.md index 84ada6d1..fd346404 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -90,6 +90,10 @@ > Alcock, B. P., Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Huynh, W., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2020). CARD 2020: antibiotic resistome surveillance with the comprehensive antibiotic resistance database. Nucleic acids research, 48(D1), D517–D525. [DOI: 10.1093/nar/gkz935](https://doi.org/10.1093/nar/gkz935) +- [MMseqs2](https://doi.org/10.1093bioinformatics/btab184) + + > Mirdita M., Steinegger M., Breitwieser F., Söding J., Levy Karin E. (2021). Fastand sensitive taxonomic assignment to metagenomic contigs, Bioinformatics, 37(18),3029–3031. [DOI: 10.1093/bioinformatics/btab184](https://doi.org/10.1093bioinformatics/btab184) + ## Software packaging/containerisation tools - [Anaconda](https://anaconda.com) diff --git a/docs/output.md b/docs/output.md index d515d1f5..c04ff5fc 100644 --- a/docs/output.md +++ b/docs/output.md @@ -10,7 +10,7 @@ The output of nf-core/funcscan provides reports for each of the functional group As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. -Similarly, all downloaded databases are saved (i.e. from [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/downloads/` if the `--save_databases` flag was set. +Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/downloads/` if the `--save_databases` flag was set. Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. @@ -18,6 +18,8 @@ The directories listed below will be created in the results directory (specified ```console results/ +├── taxonomy/ +| ├── mmseqs_createtsv/ ├── annotation/ | ├── bakta/ | ├── prodigal @@ -54,6 +56,10 @@ work/ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes prokaryotic sequence data through the following steps: +Taxonomy classification of contigs with: + + - [MMseqs2](https://github.com/soedinglab/MMseqs2) (default) - for contig taxonomic classification using 2bLCA. + ORF prediction and annotation with any of: - [Pyrodigal](#pyrodigal) (default) – for open reading frame prediction. @@ -93,6 +99,22 @@ Output Summaries: ## Tool details +### Taxonomic classification tool +[MMseqs2](#MMseqs2) + +
    +Output files + +- `taxonomy/mmseqs2_createtsv/` + - `/`: + - `*.tsv`: tab seperated table containing the taxonomic lineage of every contig when available + +> Descriptions taken from the [MMseqs2 documentation](https://github.com/soedinglab/MMseqs2/wiki) + +
    + +[MMseqs2](https://github.com/soedinglab/MMseqs2) classifies the taxonomic lineage of contigs based on the least common ancestor. The taxonomic lineage produced is also added to the final workflow summaries to annotate the potential source bacteria of the BGC, AMP, and ARG. + ### Annotation tools [Pyrodigal](#pyrodigal), [Prodigal](#prodigal), [Prokka](#prokka), [Bakta](#bakta) From c3a80ca2c298ede9f80f36eec6fc2d5b18f3155e Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 29 Feb 2024 16:05:28 +0100 Subject: [PATCH 048/341] working draft --- nextflow.config | 4 ++-- workflows/funcscan.nf | 10 +++++----- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/nextflow.config b/nextflow.config index b5076cd4..67609d24 100644 --- a/nextflow.config +++ b/nextflow.config @@ -18,11 +18,11 @@ params { igenomes_ignore = false // Taxonomy classification options - classify_taxonomy = true + taxonomy_mmseqs_classification_off = false taxonomy_mmseqs_save_intermedfiles = false taxonomy_mmseqs_databases_localpath = null - taxonomy_mmseqs_databases_id = 'SILVA' + taxonomy_mmseqs_databases_id = 'Kalamari' taxonomy_mmseqs_databases_savetmp = false taxonomy_mmseqs_taxonomy_savetmp = false diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 0488cd1b..5dd0254a 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -146,11 +146,10 @@ workflow FUNCSCAN { // The final subworkflow reports need taxonomic classification // This can be either on NT or AA level depending on annotation // NOTE: (AA tax. classification will be added only when its PR is merged - NOW - only on NT) - //TODO RUN MMSEQS/database /create db and taxonomy and converttsv / and grab teh output table - if ( params.classify_taxonomy == true ) { + if ( params.taxonomy_mmseqs_classification_off == false ) { // Download the ref db if not supplied by user - if ( params.classify_taxonomy_mmseqs_db_localpath ) { + if ( params.taxonomy_mmseqs_databases_localpath != null ) { ch_mmseqs_db = Channel .fromPath( params.taxonomy_mmseqs_databases_localpath ) .first() @@ -166,8 +165,9 @@ workflow FUNCSCAN { ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db MMSEQS_TAXONOMY ( ch_taxonomy_querydb, ch_mmseqs_db ) ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) - ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db - MMSEQS_CREATETSV ( ch_taxonomy_querydb, ch_taxonomy_querydb_taxdb, [[:],[]] ) + ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy + + MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv From 6f2c076432c43977b72ed04b30c8c93e5f788120 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 29 Feb 2024 16:42:09 +0100 Subject: [PATCH 049/341] adjust mmseqs/createtsv step --- nextflow_schema.json | 13 +++++++------ workflows/funcscan.nf | 1 + 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 088cc41b..0aedd283 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -75,15 +75,16 @@ "default": "", "fa_icon": "fas fa-address-book", "properties": { - "classify_taxonomy": { + "taxonomy_mmseqs_classification_off": { "type": "boolean", - "default": true, - "description": "Activates the taxonomic classification of contigs", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-ad", + "description": "Activates the taxonomic classification of input contigs." }, "taxonomy_mmseqs_save_intermedfiles": { "type": "boolean", - "fa_icon": "fas fa-file-download" + "fa_icon": "fas fa-file-download", + "description": "Save any intermediate files created in the taxonomic classification step.", + "help_text": "This flag saves to the output folder all the databases created to generate the final taxonomic lineages." } } }, @@ -101,7 +102,7 @@ }, "taxonomy_mmseqs_databases_id": { "type": "string", - "default": "SILVA", + "default": "Kalamari", "help_text": "Specify the MMseqs2 formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database, however the database chosen must include taxonomic classifications. For example both GTDB, an amico acid database and SILVA, a nucleotide database are both databases provided by MMseqs2 that have taxonomic classifications. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 5dd0254a..1e27d69b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -167,6 +167,7 @@ workflow FUNCSCAN { ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy + // MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv From dd7ae30b517216f437b8e94ba061864313637539 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 29 Feb 2024 16:09:41 +0000 Subject: [PATCH 050/341] Template update for nf-core/tools version 2.13.1 --- .devcontainer/devcontainer.json | 10 +---- .github/CONTRIBUTING.md | 14 ++++--- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 4 +- .github/workflows/awstest.yml | 4 +- .github/workflows/ci.yml | 2 +- .github/workflows/download_pipeline.yml | 2 +- .github/workflows/linting.yml | 2 +- .github/workflows/release-announcements.yml | 2 +- .gitpod.yml | 6 +-- README.md | 3 +- modules.json | 8 ++-- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- .../nf-core/multiqc/tests/main.nf.test.snap | 12 +++--- .../utils_nfcore_funcscan_pipeline/main.nf | 10 +++-- .../tests/main.function.nf.test | 2 +- .../tests/main.function.nf.test.snap | 12 +++++- .../tests/main.workflow.nf.test | 20 ++------- .../tests/nextflow.config | 2 +- .../tests/main.function.nf.test.snap | 42 +++++++++++++++---- .../tests/main.workflow.nf.test.snap | 6 ++- .../tests/main.nf.test | 2 +- 23 files changed, 99 insertions(+), 74 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4ecfbfe3..b290e090 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -10,15 +10,7 @@ "vscode": { // Set *default* container specific settings.json values on container create. "settings": { - "python.defaultInterpreterPath": "/opt/conda/bin/python", - "python.linting.enabled": true, - "python.linting.pylintEnabled": true, - "python.formatting.autopep8Path": "/opt/conda/bin/autopep8", - "python.formatting.yapfPath": "/opt/conda/bin/yapf", - "python.linting.flake8Path": "/opt/conda/bin/flake8", - "python.linting.pycodestylePath": "/opt/conda/bin/pycodestyle", - "python.linting.pydocstylePath": "/opt/conda/bin/pydocstyle", - "python.linting.pylintPath": "/opt/conda/bin/pylint" + "python.defaultInterpreterPath": "/opt/conda/bin/python" }, // Add the IDs of extensions you want installed when the container is created. diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 289ec3e4..fbf55836 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -9,9 +9,8 @@ Please use the pre-filled template to save time. However, don't be put off by this template - other more general issues and suggestions are welcome! Contributions to the code are even more welcome ;) -:::info -If you need help using or modifying nf-core/funcscan then the best place to ask is on the nf-core Slack [#funcscan](https://nfcore.slack.com/channels/funcscan) channel ([join our Slack here](https://nf-co.re/join/slack)). -::: +> [!NOTE] +> If you need help using or modifying nf-core/funcscan then the best place to ask is on the nf-core Slack [#funcscan](https://nfcore.slack.com/channels/funcscan) channel ([join our Slack here](https://nf-co.re/join/slack)). ## Contribution workflow @@ -27,8 +26,11 @@ If you're not used to this workflow with git, you can start with some [docs from ## Tests -You can optionally test your changes by running the pipeline locally. Then it is recommended to use the `debug` profile to -receive warnings about process selectors and other debug info. Example: `nextflow run . -profile debug,test,docker --outdir `. +You have the option to test your changes locally by running the pipeline. For receiving warnings about process selectors and other `debug` information, it is recommended to use the debug profile. Execute all the tests with the following command: + +```bash +nf-test test --profile debug,test,docker --verbose +``` When you create a pull request with changes, [GitHub Actions](https://github.com/features/actions) will run automatic tests. Typically, pull-requests are only fully reviewed when these tests are passing, though of course we can help out before then. @@ -90,7 +92,7 @@ Once there, use `nf-core schema build` to add to `nextflow_schema.json`. Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. -The process resources can be passed on to the tool dynamically within the process with the `${task.cpu}` and `${task.memory}` variables in the `script:` block. +The process resources can be passed on to the tool dynamically within the process with the `${task.cpus}` and `${task.memory}` variables in the `script:` block. ### Naming schemes diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index fa844526..25ea6e56 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -18,7 +18,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/func - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). +- [ ] Ensure the test suite passes (`nf-test test main.nf.test -profile test,docker`). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 16330d07..45e6f2a5 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 + uses: seqeralabs/action-tower-launch@v2 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters @@ -31,7 +31,7 @@ jobs: } profiles: test_full - - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index c1dc0a86..622e6a3a 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 + uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} @@ -25,7 +25,7 @@ jobs: } profiles: test - - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 4ae62e82..ad894cfd 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -31,7 +31,7 @@ jobs: uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 + uses: nf-core/setup-nextflow@v1 with: version: "${{ matrix.NXF_VER }}" diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index f823210d..08622fd5 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -28,7 +28,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Install Nextflow - uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 + uses: nf-core/setup-nextflow@v1 - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 748b4311..073e1876 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -35,7 +35,7 @@ jobs: uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 + uses: nf-core/setup-nextflow@v1 - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index c3674af2..d468aeaa 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -12,7 +12,7 @@ jobs: - name: get topics and convert to hashtags id: get_topics run: | - curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' > $GITHUB_OUTPUT + curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' >> $GITHUB_OUTPUT - uses: rzr/fediverse-action@master with: diff --git a/.gitpod.yml b/.gitpod.yml index 363d5b1d..105a1821 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -10,13 +10,11 @@ tasks: vscode: extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files - # - cssho.vscode-svgviewer # SVG viewer - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - # - nextflow.nextflow # Nextflow syntax highlighting + # - nextflow.nextflow # Nextflow syntax highlighting - oderwat.indent-rainbow # Highlight indentation level - streetsidesoftware.code-spell-checker # Spelling checker for source code + - charliermarsh.ruff # Code linter Ruff diff --git a/README.md b/README.md index 5f913346..0cacc441 100644 --- a/README.md +++ b/README.md @@ -7,12 +7,13 @@ [![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) [![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) +[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) -[![Launch on Nextflow Tower](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Nextflow%20Tower-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/funcscan) +[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/funcscan) [![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core) diff --git a/modules.json b/modules.json index 7c13cdac..8272bf30 100644 --- a/modules.json +++ b/modules.json @@ -12,7 +12,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "ccacf6f5de6df3bc6d73b665c1fd2933d8bbc290", + "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", "installed_by": ["modules"] } } @@ -21,17 +21,17 @@ "nf-core": { "utils_nextflow_pipeline": { "branch": "master", - "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "262b17ed2aad591039f914951659177e6c39a8d8", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { "branch": "master", - "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["subworkflows"] } } diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 2212096a..ca39fb67 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.20 + - bioconda::multiqc=1.21 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 354f4430..47ac352f 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.20--pyhdfd78af_0' : - 'biocontainers/multiqc:1.20--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.21--pyhdfd78af_0' : + 'biocontainers/multiqc:1.21--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index c204b488..bfebd802 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-02-14T09:28:51.744211298" + "timestamp": "2024-02-29T08:48:55.657331" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-02-14T09:29:28.847433492" + "timestamp": "2024-02-29T08:49:49.071937" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-02-14T09:29:13.223621555" + "timestamp": "2024-02-29T08:49:25.457567" } } \ No newline at end of file diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index dc90ad90..29a4409f 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -1,5 +1,5 @@ // -// Subworkflow with functionality specific to the nf-core/pipeline pipeline +// Subworkflow with functionality specific to the nf-core/funcscan pipeline // /* @@ -152,7 +152,9 @@ workflow PIPELINE_COMPLETION { // def validateInputParameters() { genomeExistsError() -}// +} + +// // Validate channels from input samplesheet // def validateInputSamplesheet(input) { @@ -190,7 +192,9 @@ def genomeExistsError() { "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" error(error_string) } -}// +} + +// // Generate methods description for MultiQC // def toolCitationText() { diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test index 8ed4310c..68718e4f 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test @@ -51,4 +51,4 @@ nextflow_function { ) } } -} \ No newline at end of file +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap index db2030f8..e3f0baf4 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap @@ -3,10 +3,18 @@ "content": [ "v9.9.9" ], - "timestamp": "2024-01-19T11:32:36.031083" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:02:05.308243" }, "Test Function checkCondaChannels": { "content": null, - "timestamp": "2024-01-19T11:32:50.456" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:02:12.425833" } } \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test index f7c54bc6..ca964ce8 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test @@ -11,9 +11,6 @@ nextflow_workflow { test("Should run no inputs") { when { - params { - outdir = "tests/results" - } workflow { """ print_version = false @@ -39,9 +36,6 @@ nextflow_workflow { test("Should print version") { when { - params { - outdir = "tests/results" - } workflow { """ print_version = true @@ -68,19 +62,16 @@ nextflow_workflow { test("Should dump params") { when { - params { - outdir = "$outputDir" - } workflow { """ print_version = false dump_parameters = true - outdir = params.outdir + outdir = 'results' check_conda_channels = false input[0] = false input[1] = true - input[2] = params.outdir + input[2] = outdir input[3] = false """ } @@ -96,19 +87,16 @@ nextflow_workflow { test("Should not create params JSON if no output directory") { when { - params { - outdir = "$outputDir" - } workflow { """ print_version = false dump_parameters = true - outdir = params.outdir + outdir = null check_conda_channels = false input[0] = false input[1] = true - input[2] = null + input[2] = outdir input[3] = false """ } diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config index 53574ffe..d0a926bf 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config @@ -6,4 +6,4 @@ manifest { nextflowVersion = '!>=23.04.0' version = '9.9.9' doi = 'https://doi.org/10.5281/zenodo.5070524' -} \ No newline at end of file +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap index 10f948e6..1037232c 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap @@ -1,25 +1,41 @@ { "Test Function checkProfileProvided": { "content": null, - "timestamp": "2024-02-09T15:43:55.145717" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:03.360873" }, "Test Function checkConfigProvided": { "content": [ true ], - "timestamp": "2024-01-19T11:34:13.548431224" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:02:59.729647" }, "Test Function nfCoreLogo": { "content": [ "\n\n-\u001b[2m----------------------------------------------------\u001b[0m-\n \u001b[0;32m,--.\u001b[0;30m/\u001b[0;32m,-.\u001b[0m\n\u001b[0;34m ___ __ __ __ ___ \u001b[0;32m/,-._.--~'\u001b[0m\n\u001b[0;34m |\\ | |__ __ / ` / \\ |__) |__ \u001b[0;33m} {\u001b[0m\n\u001b[0;34m | \\| | \\__, \\__/ | \\ |___ \u001b[0;32m\\`-._,-`-,\u001b[0m\n \u001b[0;32m`._,._,'\u001b[0m\n\u001b[0;35m nextflow_workflow v9.9.9\u001b[0m\n-\u001b[2m----------------------------------------------------\u001b[0m-\n" ], - "timestamp": "2024-01-19T11:34:38.840454873" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:10.562934" }, "Test Function workflowCitation": { "content": [ "If you use nextflow_workflow for your analysis please cite:\n\n* The pipeline\n https://doi.org/10.5281/zenodo.5070524\n\n* The nf-core framework\n https://doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https://github.com/nextflow_workflow/blob/master/CITATIONS.md" ], - "timestamp": "2024-01-19T11:34:22.24352016" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:07.019761" }, "Test Function without logColours": { "content": [ @@ -73,13 +89,21 @@ "biwhite": "" } ], - "timestamp": "2024-01-19T11:35:04.418416984" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:17.969323" }, "Test Function dashedLine": { "content": [ "-\u001b[2m----------------------------------------------------\u001b[0m-" ], - "timestamp": "2024-01-19T11:34:55.420000755" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:14.366181" }, "Test Function with logColours": { "content": [ @@ -133,6 +157,10 @@ "biwhite": "\u001b[1;97m" } ], - "timestamp": "2024-01-19T11:35:13.436366565" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:21.714424" } } \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap index d07ce54c..859d1030 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap @@ -10,6 +10,10 @@ ] } ], - "timestamp": "2024-01-19T11:35:22.538940073" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:25.726491" } } \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test index 517ee54e..5784a33f 100644 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test @@ -197,4 +197,4 @@ nextflow_workflow { ) } } -} \ No newline at end of file +} From 781ae228dd9fec371d042b0f2059de4015bc40a3 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sun, 3 Mar 2024 23:55:38 +0100 Subject: [PATCH 051/341] add the merging step - working locally --- CHANGELOG.md | 4 + README.md | 14 +- bin/comBGC.py | 4 + bin/merge_taxonomy.py | 231 ++++++++++++++++++ docs/output.md | 16 +- modules/local/merge_taxonomy_ampcombi.nf | 32 +++ modules/local/merge_taxonomy_combgc.nf | 32 +++ modules/local/merge_taxonomy_hamronization.nf | 32 +++ subworkflows/local/amp.nf | 17 +- subworkflows/local/arg.nf | 32 ++- subworkflows/local/bgc.nf | 7 + workflows/funcscan.nf | 30 ++- 12 files changed, 415 insertions(+), 36 deletions(-) create mode 100755 bin/merge_taxonomy.py create mode 100644 modules/local/merge_taxonomy_ampcombi.nf create mode 100644 modules/local/merge_taxonomy_combgc.nf create mode 100644 modules/local/merge_taxonomy_hamronization.nf diff --git a/CHANGELOG.md b/CHANGELOG.md index b8147b46..52e348d7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,9 +11,13 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#324](https://github.com/nf-core/funcscan/pull/324) Removed separate DeepARG test profile because database download is now stable. (by @jasmezz) - [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133, @jasmezz) - [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) +- [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) ### `Fixed` +- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. (by @darcy220606) +- [#343](https://github.com/nf-core/funcscan/pull/343) Reformated the the output of 'hamronization summarize' module. (by @darcy220606) + ### `Dependencies` | Tool | Previous version | New version | diff --git a/README.md b/README.md index 61b789c8..f591f55d 100644 --- a/README.md +++ b/README.md @@ -28,13 +28,13 @@ On release, automated continuous integration tests run the pipeline on a full-si The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify service from the ENA. We used contigs generated from assemblies of chicken cecum shotgun metagenomes (study accession: MGYS00005631). ## Pipeline summary - -1. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) -2. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) -3. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) -4. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) -5. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs -6. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) +1. Taxonomic classification of contigs from **of prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2). +2. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) +3. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) +4. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) +5. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) +6. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs +7. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) ![funcscan metro workflow](docs/images/funcscan_metro_workflow.png) diff --git a/bin/comBGC.py b/bin/comBGC.py index a492af97..12bcff01 100755 --- a/bin/comBGC.py +++ b/bin/comBGC.py @@ -643,6 +643,10 @@ def gecco_workflow(gecco_paths): inplace=True, ) + # Rearrange and rename the columns in the summary df + summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] + summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) + # Write results to TSV if not os.path.exists(outdir): os.makedirs(outdir) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py new file mode 100755 index 00000000..6b5db97b --- /dev/null +++ b/bin/merge_taxonomy.py @@ -0,0 +1,231 @@ +#!/usr/bin/env python3 + +# Author: @darcy220606 +# Date: March 2024 +# Version: 0.1.0 + +# Required modules +import sys +import os +import pandas as pd +import numpy as np +import argparse + +tool_version = "0.1.0" +######################################### +# TOP LEVEL: AMPCOMBI +######################################### +parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, + usage='%(prog)s [options]', + description=('''\ + ............................................................................. + *merge_taxonomy* + ............................................................................. + This script merges all three funcscan workflows with + MMseqs2 taxonomy results. This is done in three submodules that can be + activated seperately. + .............................................................................'''), + epilog='''Thank you for running taxonomy_merge!''', + add_help=True) +parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) + +######################################### +# SUBPARSERS +######################################### +subparsers = parser.add_subparsers(required=True) + +######################################### +# SUBPARSERS : AMPCOMBI +######################################### +ampcombi_parser = subparsers.add_parser('ampcombi_taxa') + +ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='ampcombi_complete_summary.csv') +ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSERS : COMBGC +######################################### +combgc_parser = subparsers.add_parser('combgc_taxa') + +combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='combgc_complete_summary.csv') +combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSERS : HAMRONIZATION +######################################### +hamronization_parser = subparsers.add_parser('hamronization_taxa') + +hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='hamronization_complete_summary.csv') +hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# TAXONOMY +######################################### +def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + # remove the lineage column + mmseqs2_df.drop('lineage', axis=1, inplace=True) + mmseqs2_df['mmseqs_lineage_contig'].unique() + # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** + for i, row in mmseqs2_df.iterrows(): + lineage = str(row['mmseqs_lineage_contig']) + if 'Eukaryota' in lineage or 'root' in lineage: + mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan + #mmseqs2_df['mmseqs_lineage_contig'].unique() + # insert the sample name in the first column according to the file basename + file_basename = os.path.basename(mmseqs_taxonomy) + filename = os.path.splitext(file_basename)[0] + mmseqs2_df.insert(0, 'sample_id', filename) + return mmseqs2_df + +######################################### +# FUNCTION : AMPCOMBI +######################################### +def ampcombi_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + ampcombi = args.amp + taxa_list = args.taxa1 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION : COMBGC +######################################### +def combgc_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + combgc = args.bgc + taxa_list = args.taxa2 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(combgc, sep='\t') + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION : HAMRONIZATION +######################################### +def hamronization_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + hamronization = args.arg + taxa_list = args.taxa3 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(hamronization, sep='\t') + # rename the columns + tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) + # reorder the columns + new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] + tool_df = tool_df.reindex(columns=new_order) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# SUBPARSERS : DEFAULT +######################################### +ampcombi_parser.set_defaults(func=ampcombi_taxa) +combgc_parser.set_defaults(func=combgc_taxa) +hamronization_parser.set_defaults(func=hamronization_taxa) + +if __name__ == '__main__': + args = parser.parse_args() + args.func(args) # call the default function diff --git a/docs/output.md b/docs/output.md index c04ff5fc..b47b8cc9 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,7 +8,7 @@ The output of nf-core/funcscan provides reports for each of the functional group - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) -As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. +As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set and taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) if the `taxonomy_mmseqs_save_intermedfiles` flag was set. Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/downloads/` if the `--save_databases` flag was set. @@ -19,7 +19,9 @@ The directories listed below will be created in the results directory (specified ```console results/ ├── taxonomy/ -| ├── mmseqs_createtsv/ +| ├── mmseqs_createdb/ +| ├── mmseqs_taxonomy/ +| └── mmseqs_createtsv/ ├── annotation/ | ├── bakta/ | ├── prodigal @@ -58,7 +60,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes p Taxonomy classification of contigs with: - - [MMseqs2](https://github.com/soedinglab/MMseqs2) (default) - for contig taxonomic classification using 2bLCA. +- [MMseqs2](https://github.com/soedinglab/MMseqs2) (default) - for contig taxonomic classification using 2bLCA. ORF prediction and annotation with any of: @@ -100,6 +102,7 @@ Output Summaries: ## Tool details ### Taxonomic classification tool + [MMseqs2](#MMseqs2)
    @@ -107,9 +110,10 @@ Output Summaries: - `taxonomy/mmseqs2_createtsv/` - `/`: - - `*.tsv`: tab seperated table containing the taxonomic lineage of every contig when available - -> Descriptions taken from the [MMseqs2 documentation](https://github.com/soedinglab/MMseqs2/wiki) + - `*.tsv`: tab seperated table containing the taxonomic lineage of every contig when available. +- `reports//` +- `*_complete_summary_taxonomy.tsv`: tab seperated table containing the taxonomic lineage of every contig when available along with teh results from the summary tables. + > Descriptions taken from the [MMseqs2 documentation](https://github.com/soedinglab/MMseqs2/wiki)
    diff --git a/modules/local/merge_taxonomy_ampcombi.nf b/modules/local/merge_taxonomy_ampcombi.nf new file mode 100644 index 00000000..6a7c0185 --- /dev/null +++ b/modules/local/merge_taxonomy_ampcombi.nf @@ -0,0 +1,32 @@ +process MERGE_TAXONOMY_AMPCOMBI { + label 'process_medium' + + conda "conda-forge::python=3.11.0 conda-forge::biopython=1.80 conda-forge::pandas=1.5.2" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' : + 'biocontainers/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' }" + + input: + path(ampcombi_df) + path(taxa_list) + + output: + path("ampcombi_complete_summary_taxonomy.tsv") , emit: tsv + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: // This script is bundled with the pipeline, in nf-core/funcscan/bin/ + """ + merge_taxonomy.py \\ + ampcombi_taxa \\ + --ampcombi $ampcombi_df \\ + --taxonomy $taxa_list + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + merge_taxonomy: \$(merge_taxonomy.py --version | sed 's/merge_taxonomy //g') + END_VERSIONS + """ +} diff --git a/modules/local/merge_taxonomy_combgc.nf b/modules/local/merge_taxonomy_combgc.nf new file mode 100644 index 00000000..263d6700 --- /dev/null +++ b/modules/local/merge_taxonomy_combgc.nf @@ -0,0 +1,32 @@ +process MERGE_TAXONOMY_COMBGC { + label 'process_medium' + + conda "conda-forge::python=3.11.0 conda-forge::biopython=1.80 conda-forge::pandas=1.5.2" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' : + 'biocontainers/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' }" + + input: + path(combgc_df) + path(taxa_list) + + output: + path("combgc_complete_summary_taxonomy.tsv") , emit: tsv + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: // This script is bundled with the pipeline, in nf-core/funcscan/bin/ + """ + merge_taxonomy.py \\ + combgc_taxa \\ + --combgc $combgc_df \\ + --taxonomy $taxa_list + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + merge_taxonomy: \$(merge_taxonomy.py --version | sed 's/merge_taxonomy //g') + END_VERSIONS + """ +} diff --git a/modules/local/merge_taxonomy_hamronization.nf b/modules/local/merge_taxonomy_hamronization.nf new file mode 100644 index 00000000..97d066ff --- /dev/null +++ b/modules/local/merge_taxonomy_hamronization.nf @@ -0,0 +1,32 @@ +process MERGE_TAXONOMY_HAMRONIZATION { + label 'process_medium' + + conda "conda-forge::python=3.11.0 conda-forge::biopython=1.80 conda-forge::pandas=1.5.2" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' : + 'biocontainers/mulled-v2-27978155697a3671f3ef9aead4b5c823a02cc0b7:548df772fe13c0232a7eab1bc1deb98b495a05ab-0' }" + + input: + path(hamronization_df) + path(taxa_list) + + output: + path("hamronization_complete_summary_taxonomy.tsv") , emit: tsv + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: // This script is bundled with the pipeline, in nf-core/funcscan/bin/ + """ + merge_taxonomy.py \\ + hamronization_taxa \\ + --hamronization $hamronization_df \\ + --taxonomy $taxa_list + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + merge_taxonomy: \$(merge_taxonomy.py --version | sed 's/merge_taxonomy //g') + END_VERSIONS + """ +} diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 1e641893..c70c472b 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -10,11 +10,13 @@ include { DRAMP_DOWNLOAD } from '../. include { AMPCOMBI } from '../../modules/nf-core/ampcombi/main' include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_HMMER ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main' include { TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { MERGE_TAXONOMY_AMPCOMBI } from '../../modules/local/merge_taxonomy_ampcombi' workflow AMP { take: contigs // tuple val(meta), path(contigs) faa // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) + tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -101,17 +103,16 @@ workflow AMP { } AMPCOMBI( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_ampcombi_input_db ) - ch_ampcombi_summaries = ch_ampcombi_summaries.mix(AMPCOMBI.out.csv) //AMPCOMBI concatenation - ch_ampcombi_summaries_out = ch_ampcombi_summaries - .multiMap{ - input: [ it[0] ] - summary: it[1] - } + ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', keepHeader:true) + + // MERGE_TAXONOMY + ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) - ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary']) - .combine(ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true)) + ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary_taxonomy']) + .combine(MERGE_TAXONOMY_AMPCOMBI.out.tsv) TABIX_BGZIP(ch_tabix_input) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 17945a7c..6b9ddf1f 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -2,24 +2,26 @@ Run ARG screening tools */ -include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' -include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' -include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' -include { FARGENE } from '../../modules/nf-core/fargene/main' -include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' -include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' -include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' -include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' -include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' -include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' -include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' +include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' +include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' +include { FARGENE } from '../../modules/nf-core/fargene/main' +include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' +include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' +include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' +include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' +include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' +include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' workflow ARG { take: contigs // tuple val(meta), path(contigs) annotations // output from prokka + tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -145,6 +147,10 @@ workflow ARG { HAMRONIZATION_SUMMARIZE( ch_input_for_hamronization_summarize, params.arg_hamronization_summarizeformat ) ch_versions = ch_versions.mix(HAMRONIZATION_SUMMARIZE.out.versions) + // MERGE_TAXONOMY + ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) + emit: versions = ch_versions } diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 22074d16..5d5fbd9e 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -12,6 +12,7 @@ include { HMMER_HMMSEARCH as BGC_HMMER_HMMSEARCH } from '../../modules/nf-core include { DEEPBGC_DOWNLOAD } from '../../modules/nf-core/deepbgc/download/main' include { DEEPBGC_PIPELINE } from '../../modules/nf-core/deepbgc/pipeline/main' include { COMBGC } from '../../modules/local/combgc' +include { MERGE_TAXONOMY_COMBGC } from '../../modules/local/merge_taxonomy_combgc' workflow BGC { @@ -20,6 +21,7 @@ workflow BGC { gff // tuple val(meta), path(.out.gff) faa // tuple val(meta), path(.out.faa) gbk // tuple val(meta), path(.out.gbk) + tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -183,8 +185,13 @@ workflow BGC { // COMBGC COMBGC ( ch_bgcresults_for_combgc ) + // COMBGC concatenation ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true) + // MERGE_TAXONOMY + ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) + emit: versions = ch_versions } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 1e27d69b..4a499cbc 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -267,6 +267,12 @@ workflow FUNCSCAN { meta, file -> if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() + }, + ch_taxonomy_tsv + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + !file.isEmpty() } ) ch_versions = ch_versions.mix(AMP.out.versions) @@ -277,7 +283,15 @@ workflow FUNCSCAN { */ if ( params.run_arg_screening ) { if (params.arg_skip_deeparg) { - ARG ( ch_prepped_input, [] ) + ARG ( ch_prepped_input, + [], + ch_taxonomy_tsv + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + !file.isEmpty() + } + ) } else { ARG ( ch_prepped_input, @@ -286,7 +300,13 @@ workflow FUNCSCAN { meta, file -> if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() - } + }, + ch_taxonomy_tsv + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + !file.isEmpty() + } ) } ch_versions = ch_versions.mix(ARG.out.versions) @@ -315,6 +335,12 @@ workflow FUNCSCAN { meta, file -> if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() + }, + ch_taxonomy_tsv + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + !file.isEmpty() } ) ch_versions = ch_versions.mix(BGC.out.versions) From 0f7808a4a01ac89219700ed1b3907b3a9c75511b Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Tue, 12 Mar 2024 13:38:58 +0000 Subject: [PATCH 052/341] Apply suggestions from code review --- main.nf | 5 - .../utils_nfcore_funcscan_pipeline/main.nf | 122 ++++++++++++++---- 2 files changed, 94 insertions(+), 33 deletions(-) diff --git a/main.nf b/main.nf index 310f8408..087d1e59 100644 --- a/main.nf +++ b/main.nf @@ -21,7 +21,6 @@ include { FUNCSCAN } from './workflows/funcscan' include { PIPELINE_INITIALISATION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' -include { getGenomeAttribute } from './subworkflows/local/utils_nfcore_funcscan_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -29,10 +28,6 @@ include { getGenomeAttribute } from './subworkflows/local/utils_nfcore_func ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// TODO nf-core: Remove this line if you don't need a FASTA file -// This is an example of how to use getGenomeAttribute() to fetch parameters -// from igenomes.config using `--genome` -params.fasta = getGenomeAttribute('fasta') /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 29a4409f..b714cf72 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -82,22 +82,6 @@ workflow PIPELINE_INITIALISATION { // Channel .fromSamplesheet("input") - .map { - meta, fastq_1, fastq_2 -> - if (!fastq_2) { - return [ meta.id, meta + [ single_end:true ], [ fastq_1 ] ] - } else { - return [ meta.id, meta + [ single_end:false ], [ fastq_1, fastq_2 ] ] - } - } - .groupTuple() - .map { - validateInputSamplesheet(it) - } - .map { - meta, fastqs -> - return [ meta, fastqs.flatten() ] - } .set { ch_samplesheet } emit: @@ -158,7 +142,7 @@ def validateInputParameters() { // Validate channels from input samplesheet // def validateInputSamplesheet(input) { - def (metas, fastqs) = input[1..2] + def (metas, fastas) = input[1..2] // Check that multiple runs of the same sample are of the same datatype i.e. single-end / paired-end def endedness_ok = metas.collect{ it.single_end }.unique().size == 1 @@ -166,7 +150,7 @@ def validateInputSamplesheet(input) { error("Please check input samplesheet -> Multiple runs of a sample must be of the same datatype i.e. single-end or paired-end: ${metas[0].id}") } - return [ metas[0], fastqs ] + return [ metas[0], fastas ] } // // Get attribute from genome config file e.g. fasta @@ -198,28 +182,110 @@ def genomeExistsError() { // Generate methods description for MultiQC // def toolCitationText() { - // TODO nf-core: Optionally add in-text citation tools to this list. // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", // Uncomment function in methodsDescriptionText to render in MultiQC report - def citation_text = [ - "Tools used in the workflow included:", - "FastQC (Andrews 2010),", - "MultiQC (Ewels et al. 2016)", - "." + def preprocessing_text = "The pipeline used the following tools: preprocessing included bioawk (Li 2023)." + + def annotation_text = [ + "Annotation was carried out with:", + params.annotation_tool == 'prodigal' ? "Prodigal (Hyatt et al. 2010)." : "", + params.annotation_tool == 'pyrodigal' ? "Pyrodigal (Larralde 2022)." : "", + params.annotation_tool == 'bakta' ? "BAKTA (Schwengers et al. 2021)." : "", + params.annotation_tool == 'prokka' ? "PROKKA (Seemann 2014)." : "", ].join(' ').trim() + def amp_text = [ + "The following antimicrobial peptide screening tools were used:", + !params.amp_skip_amplify ? "AMPlify (Li et al. 2022)," : "", + !params.amp_skip_macrel ? "Macrel (Santos-Júnior et al. 2020)," : "", + !params.amp_skip_ampir ? "ampir (Fingerhut et al. 2021)," : "", + !params.amp_skip_hmmsearch ? "HMMER (Eddy 2011)," : "", + ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023)." + ].join(' ').trim().replaceAll(", \\.", ".") + + def arg_text = [ + "The following antimicrobial resistance gene screening tools were used:", + !params.arg_skip_fargene ? "fARGene (Berglund et al. 2019)," : "", + !params.arg_skip_rgi ? "RGI (Alcock et al. 2020)," : "", + !params.arg_skip_amrfinderplus ? "AMRfinderplus (Feldgarden et al. 2021)," : "", + !params.arg_skip_deeparg ? "deepARG (Arango-Argoty 2018)," : "", + !params.arg_skip_abricate ? "ABRicate (Seemann 2020)," : "", + ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023)." + ].join(' ').trim().replaceAll(", +\\.", ".") + + def bgc_text = [ + "The following biosynthetic gene cluster screening tools were used:", + !params.bgc_skip_antismash ? "antiSMASH (Blin et al. 2021)," : "", + !params.bgc_skip_deepbgc ? "deepBGC (Hannigan et al. 2019)," : "", + !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", + !params.bgc_skip_hmmsearch ? "HMMER (Eddy 2011)," : "", + ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." + ].join(' ').replaceAll(", +\\.", ".").trim() + + def postprocessing_text = "Run statistics were reported using MultiQC (Ewels et al. 2016)." + + def citation_text = [ + preprocessing_text, + annotation_text, + params.run_amp_screening ? amp_text : "", + params.run_arg_screening ? arg_text : "", + params.run_bgc_screening ? bgc_text : "", + postprocessing_text, + ].join(' ').trim() + return citation_text } def toolBibliographyText() { - // TODO nf-core: Optionally add bibliographic entries to this list. // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", // Uncomment function in methodsDescriptionText to render in MultiQC report - def reference_text = [ - "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", - "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " + def preprocessing_text = "
  • Li, H. (2023). bioawk: BWK awk modified for biological data. Github. Retrieved July 12, 2023, from https://github.com/lh3/bioawk
    • " + + def annotation_text = [ + params.annotation_tool == 'prodigal' ? "
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119" : "", + params.annotation_tool == 'pyrodigal' ? "
  • Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. DOI: 10.21105/joss.04296
    • " : "", + params.annotation_tool == 'bakta' ? "
  • Schwengers, O., Jelonek, L., Dieckmann, M. A., Beyvers, S., Blom, J., & Goesmann, A. (2021). Bakta: rapid and standardized annotation of bacterial genomes via alignment-free sequence identification. Microbial Genomics, 7(11). DOI: 10.1099/mgen.0.000685
    • " : "", + params.annotation_tool == 'prokka' ? "
  • Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. DOI: 10.1093/bioinformatics/btu153
    • " : "", ].join(' ').trim() + def amp_text = [ + !params.amp_skip_amplify ? "
  • Li, C., Sutherland, D., Hammond, S. A., Yang, C., Taho, F., Bergman, L., Houston, S., Warren, R. L., Wong, T., Hoang, L., Cameron, C. E., Helbing, C. C., & Birol, I. (2022). AMPlify: attentive deep learning model for discovery of novel antimicrobial peptides effective against WHO priority pathogens. BMC genomics, 23(1), 77. DOI: 10.1186/s12864-022-08310-4
    • " : "", + !params.amp_skip_macrel ? "
  • Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. DOI: 10.7717/peerj.10555
    • " : "", + !params.amp_skip_ampir ? "
  • Fingerhut, L., Miller, D. J., Strugnell, J. M., Daly, N. L., & Cooke, I. R. (2021). ampir: an R package for fast genome-wide prediction of antimicrobial peptides. Bioinformatics (Oxford, England), 36(21), 5262–5263. DOI: 10.1093/bioinformatics/btaa653
    • " : "", + "
  • Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. DOI: 10.5281/zenodo.7639121
    • " + ].join(' ').trim().replaceAll(", \\.", ".") + + def arg_text = [ + !params.arg_skip_fargene ? "
  • Berglund, F., Österlund, T., Boulund, F., Marathe, N. P., Larsson, D., & Kristiansson, E. (2019). Identification and reconstruction of novel antibiotic resistance genes from metagenomes. Microbiome, 7(1), 52. DOI: 10.1186/s40168-019-0670-1
    • " : "", + !params.arg_skip_rgi ? "
  • Alcock, B. P., Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Huynh, W., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2020). CARD 2020: antibiotic resistome surveillance with the comprehensive antibiotic resistance database. Nucleic acids research, 48(D1), D517–D525. DOI: 10.1093/nar/gkz935
    • " : "", + !params.arg_skip_amrfinderplus ? "
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • " : "", + !params.arg_skip_deeparg ? "
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z" : "", + !params.arg_skip_abricate ? "
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • " : "", + "
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • " + ].join(' ').trim().replaceAll(", +\\.", ".") + + def bgc_text = [ + !params.bgc_skip_antismash ? "
  • Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. DOI:
    • " : "", + !params.bgc_skip_deepbgc ? "
  • Hannigan, G. D., Prihoda, D., Palicka, A., Soukup, J., Klempir, O., Rampula, L., Durcak, J., Wurst, M., Kotowski, J., Chang, D., Wang, R., Piizzi, G., Temesi, G., Hazuda, D. J., Woelk, C. H., & Bitton, D. A. (2019). A deep learning genome-mining strategy for biosynthetic gene cluster prediction. Nucleic acids research, 47(18), e110. DOI: 10.1093/nar/gkz654
    • " : "", + !params.bgc_skip_gecco ? "
  • Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv DOI: 0.1101/2021.05.03.442509
    • " : "", + "
  • Frangenberg, J. Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100
    • " + ].join(' ').replaceAll(", +\\.", ".").trim() + + def postprocessing_text = "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • " + + // Special as reused in multiple subworkflows, and we don't want to cause duplicates + def hmmsearch_text = ( params.run_amp_screening && !params.amp_skip_hmmsearch ) || (params.run_bgc_screening && !params.bgc_skip_hmmsearch) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" + + def reference_text = [ + preprocessing_text, + annotation_text, + params.run_amp_screening ? amp_text : "", + params.run_arg_screening ? arg_text : "", + params.run_bgc_screening ? bgc_text : "", + hmmsearch_text, + postprocessing_text, + ].join(' ').trim() + return reference_text } From dc975722493ab1cbd942a6d65c45c0666e356da3 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 12 Mar 2024 16:50:50 +0100 Subject: [PATCH 053/341] Fix funcscan.nf --- workflows/funcscan.nf | 9 --------- 1 file changed, 9 deletions(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index f29dfbbf..59f24f2e 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -10,15 +10,6 @@ include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pi include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' include { validateParameters; paramsHelp; paramsSummaryLog; fromSamplesheet } from 'plugin/nf-validation' -def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) -def citation = '\n' + WorkflowMain.citation(workflow) + '\n' -def summary_params = paramsSummaryMap(workflow) - -// Print parameter summary log to screen -log.info logo + paramsSummaryLog(workflow) + citation - -WorkflowFuncscan.initialise(params, log) - // Check input path parameters to see if they exist /*def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db_localpath, params.amp_hmmsearch_models, params.amp_ampcombi_db, From 316363d6e176eeacffd08db9f9a067be70f968fb Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 12 Mar 2024 16:57:10 +0100 Subject: [PATCH 054/341] Fix schema.json --- nextflow_schema.json | 1 - 1 file changed, 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index ee8044e1..d460824f 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -19,7 +19,6 @@ "schema": "assets/schema_input.json", "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", - "schema": "assets/schema_input.json", "description": "Path to comma-separated file containing information sample names and paths to corresponding FASTA files.", "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing `sample name` and `path/to/your/contigs.fasta`. Use this parameter to specify its location. It has to be a comma-separated file with 2 columns, and a header row (`sample, fasta`). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", "fa_icon": "fas fa-file-csv" From 71e0151548349a00dcc7dbbfb9c6516a0ce9c5b5 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 12 Mar 2024 23:17:30 +0100 Subject: [PATCH 055/341] add nf-tests for the nf-core modules --- .gitignore | 1 - conf/modules.config | 25 ++ docs/output.md | 12 +- modules.json | 2 +- .../mmseqs/createdb/tests/main.nf.test | 58 ++++ .../mmseqs/createdb/tests/main.nf.test.snap | 47 ++++ .../nf-core/mmseqs/createdb/tests/tags.yml | 2 + modules/nf-core/mmseqs/createtsv/main.nf | 8 +- .../createtsv/tests/cluster.nextflow.config | 6 + .../mmseqs/createtsv/tests/main.nf.test | 248 ++++++++++++++++++ .../mmseqs/createtsv/tests/main.nf.test.snap | 137 ++++++++++ .../nf-core/mmseqs/createtsv/tests/tags.yml | 2 + .../createtsv/tests/taxonomy.nextflow.config | 7 + .../mmseqs/taxonomy/tests/main.nf.test | 81 ++++++ .../mmseqs/taxonomy/tests/main.nf.test.snap | 44 ++++ .../mmseqs/taxonomy/tests/nextflow.config | 5 + .../nf-core/mmseqs/taxonomy/tests/tags.yml | 2 + 17 files changed, 675 insertions(+), 12 deletions(-) create mode 100644 modules/nf-core/mmseqs/createdb/tests/main.nf.test create mode 100644 modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap create mode 100644 modules/nf-core/mmseqs/createdb/tests/tags.yml create mode 100644 modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config create mode 100644 modules/nf-core/mmseqs/createtsv/tests/main.nf.test create mode 100644 modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap create mode 100644 modules/nf-core/mmseqs/createtsv/tests/tags.yml create mode 100644 modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config create mode 100644 modules/nf-core/mmseqs/taxonomy/tests/main.nf.test create mode 100644 modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap create mode 100644 modules/nf-core/mmseqs/taxonomy/tests/nextflow.config create mode 100644 modules/nf-core/mmseqs/taxonomy/tests/tags.yml diff --git a/.gitignore b/.gitignore index ced46a87..5124c9ac 100644 --- a/.gitignore +++ b/.gitignore @@ -6,4 +6,3 @@ results/ testing/ testing* *.pyc -tests/ diff --git a/conf/modules.config b/conf/modules.config index 3cb9826f..6a2638f6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -96,6 +96,7 @@ process { publishDir = [ path: { "${params.outdir}/taxonomy/mmseqs_createtsv/${meta.id}" }, mode: params.publish_dir_mode, + enabled: params.taxonomy_mmseqs_save_intermedfiles, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -510,6 +511,14 @@ process { ] } + withName: MERGE_TAXONOMY_HAMRONIZATION { + publishDir = [ + path: { "${params.outdir}/reports/hamronization_summarize" }, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + withName: AMPCOMBI { publishDir = [ path: { "${params.outdir}/reports/ampcombi" }, @@ -521,6 +530,14 @@ process { ext.args = "--tooldict '${ext.tooldict}' --cutoff ${params.amp_ampcombi_cutoff}" } + withName: MERGE_TAXONOMY_AMPCOMBI { + publishDir = [ + path: { "${params.outdir}/reports/ampcombi" }, + mode: params.taxonomy_mmseqs_save_intermedfiles, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + withName: TABIX_BGZIP { publishDir = [ path: { "${params.outdir}/reports/ampcombi" }, @@ -537,6 +554,14 @@ process { ] } + withName: MERGE_TAXONOMY_COMBGC { + publishDir = [ + path: { "${params.outdir}/reports/combgc" }, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + withName: DRAMP_DOWNLOAD { publishDir = [ path: { "${params.outdir}/databases/dramp" }, diff --git a/docs/output.md b/docs/output.md index b47b8cc9..e8fa59fe 100644 --- a/docs/output.md +++ b/docs/output.md @@ -111,8 +111,7 @@ Output Summaries: - `taxonomy/mmseqs2_createtsv/` - `/`: - `*.tsv`: tab seperated table containing the taxonomic lineage of every contig when available. -- `reports//` -- `*_complete_summary_taxonomy.tsv`: tab seperated table containing the taxonomic lineage of every contig when available along with teh results from the summary tables. +- `reports//_complete_summary_taxonomy.tsv`: tab seperated table containing the taxonomic lineage of every contig when available along with teh results from the summary tables. > Descriptions taken from the [MMseqs2 documentation](https://github.com/soedinglab/MMseqs2/wiki) @@ -429,11 +428,12 @@ Output Summaries: Output files - `ampcombi/` - - `ampcombi_complete_summary.csv.gz`: summarised output from all AMP workflow tools (except hmmer_hmmsearch) in compressed csv format + - `ampcombi_complete_summary_taxonomy.tsv`: summarised output from all AMP workflow tools with taxonomic assignment in tsv format + - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format - `ampcombi.log`: a log file generated by ampcombi - - `*_ampcombi.csv`: summarised output in csv for each sample - - `*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - - `*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample + - `/*_ampcombi.csv`: summarised output in csv for each sample + - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample + - `/*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample diff --git a/modules.json b/modules.json index fc89ae2c..fb5f05a7 100644 --- a/modules.json +++ b/modules.json @@ -148,7 +148,7 @@ }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", + "git_sha": "5d849d54f06174c3313eb50c776d4916912db16b", "installed_by": ["modules"] }, "mmseqs/databases": { diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test b/modules/nf-core/mmseqs/createdb/tests/main.nf.test new file mode 100644 index 00000000..60d73419 --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test @@ -0,0 +1,58 @@ +nextflow_process { + + name "Test Process MMSEQS_CREATEDB" + script "../main.nf" + process "MMSEQS_CREATEDB" + tag "modules" + tag "modules_nfcore" + tag "mmseqs" + tag "mmseqs/createdb" + + test("Should build an mmseqs db from a contigs fasta file") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['illumina']['contigs_fasta'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.db).match("contig_db") }, + { assert process.out.versions } + ) + } + + } + + test("Should build an mmseqs db from a zipped amino acid sequence file") { + + when { + process { + """ + + input[0] = [ + [ id:'test' ], + file(params.test_data['sarscov2']['genome']['proteome_fasta_gz'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.db).match("protein_gz_db") }, + { assert process.out.versions } + ) + } + + } + +} diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap new file mode 100644 index 00000000..0c600c1f --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap @@ -0,0 +1,47 @@ +{ + "protein_gz_db": { + "content": [ + [ + [ + { + "id": "test" + }, + [ + "test:md5,4b494965ed7ab67da8ca3f39523eb104", + "test.dbtype:md5,152afd7bf4dbe26f85032eee0269201a", + "test.index:md5,46f9d884e9a7f442fe1cd2ce339734e3", + "test.lookup:md5,3e27cb93d9ee875ad42a6f32f5651bdc", + "test.source:md5,eaa64fc8a5f7ec1ee49b0dcbd1a72e9d", + "test_h:md5,6e798b81c70d191f78939c2dd6223a7f", + "test_h.dbtype:md5,8895d3d8e9322aedbf45249dfb3ddb0a", + "test_h.index:md5,d5ac49ff56df064b980fa0eb5da57673" + ] + ] + ] + ], + "timestamp": "2023-11-21T12:10:12.018974702" + }, + "contig_db": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + [ + "test:md5,7c3c2c5926cf8fa82e66b9628f680256", + "test.dbtype:md5,c8ed20c23ba91f4577f84c940c86c7db", + "test.index:md5,5b2fd8abd0ad3fee24738af7082e6a6e", + "test.lookup:md5,32f88756dbcb6aaf7b239b0d61730f1b", + "test.source:md5,9ada5b3ea6e1a7e16c4418eb98ae8d9d", + "test_h:md5,8c29f5ed94d83d7115e9c8a883ce358d", + "test_h.dbtype:md5,8895d3d8e9322aedbf45249dfb3ddb0a", + "test_h.index:md5,87c7c8c6d16018ebfaa6f408391a5ae2" + ] + ] + ] + ], + "timestamp": "2023-11-21T12:10:04.7348329" + } +} \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createdb/tests/tags.yml b/modules/nf-core/mmseqs/createdb/tests/tags.yml new file mode 100644 index 00000000..1f511ab0 --- /dev/null +++ b/modules/nf-core/mmseqs/createdb/tests/tags.yml @@ -0,0 +1,2 @@ +mmseqs/createdb: + - modules/nf-core/mmseqs/createdb/** diff --git a/modules/nf-core/mmseqs/createtsv/main.nf b/modules/nf-core/mmseqs/createtsv/main.nf index ee58b10f..dcd4c13d 100644 --- a/modules/nf-core/mmseqs/createtsv/main.nf +++ b/modules/nf-core/mmseqs/createtsv/main.nf @@ -22,11 +22,11 @@ process MMSEQS_CREATETSV { script: def args = task.ext.args ?: '' - def args2 = task.ext.args ?: "*.dbtype" - def args3 = task.ext.args ?: "*.dbtype" - def args4 = task.ext.args ?: "*.dbtype" + def args2 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs cluster | search | taxonomy | ... + def args3 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb + def args4 = task.ext.args ?: "*.dbtype" // database generated by mmyseqs/createdb def prefix = task.ext.prefix ?: "${meta.id}" - db_target = db_target ?: "${db_query}" // optional argument db_target as in many cases, it's the same as db_query + """ # Extract files with specified args based suffix | remove suffix | isolate longest common substring of files DB_RESULT_PATH_NAME=\$(find -L "$db_result/" -maxdepth 1 -name "$args2" | sed 's/\\.[^.]*\$//' | sed -e 'N;s/^\\(.*\\).*\\n\\1.*\$/\\1\\n\\1/;D' ) diff --git a/modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config b/modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config new file mode 100644 index 00000000..48fee164 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/tests/cluster.nextflow.config @@ -0,0 +1,6 @@ +process { + + withName: MMSEQS_CREATETSV { + ext.args2 = '*_clu.dbtype' + } +} diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test new file mode 100644 index 00000000..99e79e0c --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test @@ -0,0 +1,248 @@ +nextflow_process { + + name "Test Process MMSEQS_CREATETSV" + script "../main.nf" + process "MMSEQS_CREATETSV" + + tag "modules" + tag "modules_nfcore" + tag "mmseqs" + tag "mmseqs/taxonomy" + tag "mmseqs/createdb" + tag "mmseqs/databases" + tag "untar" + tag "mmseqs/createtsv" + + test("mmseqs/createtsv - bacteroides_fragilis - taxonomy") { + + config "./taxonomy.nextflow.config" + + setup { + run("MMSEQS_CREATEDB", alias: "MMSEQS_TAXA") { + script "../../createdb/main.nf" + process { + """ + input[0] = [ + [ id:'test_query', single_end:false ], + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + ] + """ + } + } + run("MMSEQS_DATABASES") { + script "../../databases/main.nf" + process { + """ + input[0] = 'SILVA' + """ + } + } + run("MMSEQS_TAXONOMY") { + script "../../taxonomy/main.nf" + process { + """ + input[0] = MMSEQS_TAXA.out.db + input[1] = MMSEQS_DATABASES.out.database + """ + } + } + } + when { + process { + """ + input[0] = MMSEQS_TAXONOMY.out.db_taxonomy + input[1] = [[:],[]] + input[2] = MMSEQS_TAXA.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("mmseqs/createtsv - sarscov2 - cluster") { + + config "./cluster.nextflow.config" + + setup { + run("UNTAR", alias: "UNTAR_QUERY") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ + [ id:'test_query', single_end:true ], + file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + ] + """ + } + } + run("UNTAR", alias: "UNTAR_TARGET") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ + [ id:'test_target', single_end:true ], + file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + ] + """ + } + } + run("UNTAR", alias: "UNTAR_RESULT") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ + [ id:'test_result', single_end:true ], + file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + ] + """ + } + } + } + + when { + + process { + """ + ch_query = UNTAR_QUERY.out.untar + ch_target = UNTAR_TARGET.out.untar + ch_result = UNTAR_RESULT.out.untar + + input[0] = ch_result + input[1] = ch_query + input[2] = ch_target + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.tsv).match("tsv") }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("mmseqs/createtsv - bacteroides_fragilis - taxonomy - stub") { + + options "-stub" + config "./taxonomy.nextflow.config" + + setup { + run("MMSEQS_CREATEDB", alias: "MMSEQS_TAXA") { + script "../../createdb/main.nf" + process { + """ + input[0] = [ + [ id:'test_query', single_end:false ], + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + ] + """ + } + } + run("MMSEQS_DATABASES") { + script "../../databases/main.nf" + process { + """ + input[0] = 'SILVA' + """ + } + } + run("MMSEQS_TAXONOMY") { + script "../../taxonomy/main.nf" + process { + """ + input[0] = MMSEQS_TAXA.out.db + input[1] = MMSEQS_DATABASES.out.database + """ + } + } + } + when { + process { + """ + input[0] = MMSEQS_TAXONOMY.out.db_taxonomy + input[1] = [[:],[]] + input[2] = MMSEQS_TAXA.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("mmseqs/createtsv - sarscov2 - cluster - stub") { + + options "-stub" + config "./cluster.nextflow.config" + + setup { + run("UNTAR", alias: "UNTAR_QUERY") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ + [ id:'test_query', single_end:true ], + file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + ] + """ + } + } + run("UNTAR", alias: "UNTAR_TARGET") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ + [ id:'test_target', single_end:true ], + file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + ] + """ + } + } + run("UNTAR", alias: "UNTAR_RESULT") { + script "../../../untar/main.nf" + process { + """ + input[0] = [ + [ id:'test_result', single_end:true ], + file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + ] + """ + } + } + } + + when { + + process { + """ + ch_query = UNTAR_QUERY.out.untar + ch_target = UNTAR_TARGET.out.untar + ch_result = UNTAR_RESULT.out.untar + + input[0] = ch_result + input[1] = ch_query + input[2] = ch_target + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap new file mode 100644 index 00000000..5b8f9569 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap @@ -0,0 +1,137 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-12T11:53:02.392516336" + }, + "tsv": { + "content": [ + [ + [ + { + "id": "test_result", + "single_end": true + }, + "test_result.tsv:md5,4e7ba50ce2879660dc6595286bf0d097" + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-12T11:53:02.311022721" + }, + "mmseqs/createtsv - bacteroides_fragilis - taxonomy - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test_query", + "single_end": false + }, + "test_query.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ], + "tsv": [ + [ + { + "id": "test_query", + "single_end": false + }, + "test_query.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-12T11:53:11.715695614" + }, + "mmseqs/createtsv - sarscov2 - cluster - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test_result", + "single_end": true + }, + "test_result.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ], + "tsv": [ + [ + { + "id": "test_result", + "single_end": true + }, + "test_result.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-12T11:53:21.386186911" + }, + "mmseqs/createtsv - bacteroides_fragilis - taxonomy": { + "content": [ + { + "0": [ + [ + { + "id": "test_query", + "single_end": false + }, + "test_query.tsv:md5,9179f5c85b8b87a4dc998c9d17840161" + ] + ], + "1": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ], + "tsv": [ + [ + { + "id": "test_query", + "single_end": false + }, + "test_query.tsv:md5,9179f5c85b8b87a4dc998c9d17840161" + ] + ], + "versions": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-12T11:52:51.792345007" + } +} diff --git a/modules/nf-core/mmseqs/createtsv/tests/tags.yml b/modules/nf-core/mmseqs/createtsv/tests/tags.yml new file mode 100644 index 00000000..e27827f5 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/tests/tags.yml @@ -0,0 +1,2 @@ +mmseqs/createtsv: + - "modules/nf-core/mmseqs/createtsv/**" diff --git a/modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config b/modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config new file mode 100644 index 00000000..f08205d1 --- /dev/null +++ b/modules/nf-core/mmseqs/createtsv/tests/taxonomy.nextflow.config @@ -0,0 +1,7 @@ +process { + + withName: MMSEQS_TAXONOMY { + ext.args = '--search-type 2' + } + +} diff --git a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test new file mode 100644 index 00000000..90b356ae --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test @@ -0,0 +1,81 @@ +nextflow_process { + + name "Test Process MMSEQS_TAXONOMY" + script "../main.nf" + config "./nextflow.config" + process "MMSEQS_TAXONOMY" + + tag "modules" + tag "modules_nfcore" + tag "mmseqs" + tag "mmseqs/taxonomy" + tag "mmseqs/createdb" + tag "mmseqs/databases" + + setup { + run("MMSEQS_CREATEDB") { + script "modules/nf-core/mmseqs/createdb/main.nf" + process { + """ + input[0] = [ + [ id:'test_query', single_end:false ], + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + ] + """ + } + } + + run("MMSEQS_DATABASES") { + script "modules/nf-core/mmseqs/databases/main.nf" + process { + """ + input[0] = 'SILVA' + """ + } + } + } + + test("mmseqs/taxonomy - bacteroides_fragilis - genome_nt") { + when { + process { + """ + input[0] = MMSEQS_CREATEDB.out.db + input[1] = MMSEQS_DATABASES.out.database + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.db_taxonomy.get(0).get(1)).list().sort() ).match()}, + { assert process.out.versions } + ) + } + } + + test("mmseqs/taxonomy - bacteroides_fragilis - genome_nt - stub") { + + options "-stub" + + when { + process { + """ + input[0] = MMSEQS_CREATEDB.out.db + input[1] = MMSEQS_DATABASES.out.database + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.db_taxonomy.get(0).get(1)).list().sort() ).match()}, + { assert process.out.versions } + ) + } + } +} + diff --git a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap new file mode 100644 index 00000000..d1b57c05 --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap @@ -0,0 +1,44 @@ +{ + "mmseqs/taxonomy - bacteroides_fragilis - genome_nt": { + "content": [ + "test_query.0", + "test_query.1", + "test_query.dbtype", + "test_query.index" + ], + "timestamp": "2024-02-26T16:35:10.953102408" + }, + "mmseqs/taxonomy - bacteroides_fragilis - genome_nt - stub": { + "content": [ + "test_query.0", + "test_query.1", + "test_query.10", + "test_query.11", + "test_query.12", + "test_query.13", + "test_query.14", + "test_query.15", + "test_query.16", + "test_query.17", + "test_query.18", + "test_query.19", + "test_query.2", + "test_query.20", + "test_query.21", + "test_query.22", + "test_query.23", + "test_query.24", + "test_query.25", + "test_query.3", + "test_query.4", + "test_query.5", + "test_query.6", + "test_query.7", + "test_query.8", + "test_query.9", + "test_query.dbtype", + "test_query.index" + ], + "timestamp": "2024-02-26T16:35:20.111282029" + } +} \ No newline at end of file diff --git a/modules/nf-core/mmseqs/taxonomy/tests/nextflow.config b/modules/nf-core/mmseqs/taxonomy/tests/nextflow.config new file mode 100644 index 00000000..72f6fc81 --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: MMSEQS_TAXONOMY { + ext.args = '--search-type 2' + } +} diff --git a/modules/nf-core/mmseqs/taxonomy/tests/tags.yml b/modules/nf-core/mmseqs/taxonomy/tests/tags.yml new file mode 100644 index 00000000..76172197 --- /dev/null +++ b/modules/nf-core/mmseqs/taxonomy/tests/tags.yml @@ -0,0 +1,2 @@ +mmseqs/taxonomy: + - "modules/nf-core/mmseqs/taxonomy/**" From a0b590581715ae424cfb1a7637455fa6e7556860 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 12 Mar 2024 23:17:46 +0100 Subject: [PATCH 056/341] Fix linting, fix test warnings --- README.md | 2 +- assets/methods_description_template.yml | 3 +-- modules.json | 5 ----- nextflow.config | 1 + subworkflows/local/amp.nf | 19 +++++++++++-------- subworkflows/local/bgc.nf | 1 + .../utils_nfcore_funcscan_pipeline/main.nf | 5 ++--- 7 files changed, 17 insertions(+), 19 deletions(-) diff --git a/README.md b/README.md index a66ae33e..59d100d9 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,7 @@ [![GitHub Actions CI Status](https://github.com/nf-core/funcscan/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/ci.yml) -[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) +[![GitHub Actions Linting Status](https://github.com/nf-core/funcscan/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/funcscan/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/funcscan/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.7643099-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.7643099) [![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) diff --git a/assets/methods_description_template.yml b/assets/methods_description_template.yml index 2cc2aa50..87a39964 100644 --- a/assets/methods_description_template.yml +++ b/assets/methods_description_template.yml @@ -3,8 +3,7 @@ description: "Suggested text and references to use when describing pipeline usag section_name: "nf-core/funcscan Methods Description" section_href: "https://github.com/nf-core/funcscan" plot_type: "html" -## TODO nf-core: Update the HTML below to your preferred methods description, e.g. add publication citation for this pipeline -## You inject any metadata in the Nextflow '${workflow}' object +## Inject any metadata in the Nextflow '${workflow}' object data: |

    Methods

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    diff --git a/modules.json b/modules.json index fb7f0545..e9daa87d 100644 --- a/modules.json +++ b/modules.json @@ -61,11 +61,6 @@ "installed_by": ["modules"], "patch": "modules/nf-core/bioawk/bioawk.diff" }, - "custom/dumpsoftwareversions": { - "branch": "master", - "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", - "installed_by": ["modules"] - }, "deeparg/downloaddata": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", diff --git a/nextflow.config b/nextflow.config index b15a01df..71f4749f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -14,6 +14,7 @@ params { // References - Not used in funcscan, left for template purposes genome = null + fasta = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 1e641893..c2a8ff42 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -2,14 +2,14 @@ Run AMP screening tools */ -include { MACREL_CONTIGS } from '../../modules/nf-core/macrel/contigs/main' -include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH } from '../../modules/nf-core/hmmer/hmmsearch/main' -include { AMPLIFY_PREDICT } from '../../modules/nf-core/amplify/predict/main' -include { AMPIR } from '../../modules/nf-core/ampir/main' -include { DRAMP_DOWNLOAD } from '../../modules/local/dramp_download' -include { AMPCOMBI } from '../../modules/nf-core/ampcombi/main' -include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_HMMER ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main' -include { TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { MACREL_CONTIGS } from '../../modules/nf-core/macrel/contigs/main' +include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH } from '../../modules/nf-core/hmmer/hmmsearch/main' +include { AMPLIFY_PREDICT } from '../../modules/nf-core/amplify/predict/main' +include { AMPIR } from '../../modules/nf-core/ampir/main' +include { DRAMP_DOWNLOAD } from '../../modules/local/dramp_download' +include { AMPCOMBI } from '../../modules/nf-core/ampcombi/main' +include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main' +include { TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' workflow AMP { take: @@ -97,10 +97,12 @@ workflow AMP { .fromPath( params.amp_ampcombi_db, checkIfExists: true ) } else { DRAMP_DOWNLOAD() + ch_versions = ch_versions.mix(AMPCOMBI.out.versions) ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db } AMPCOMBI( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_ampcombi_input_db ) + ch_versions = ch_versions.mix(AMPCOMBI.out.versions) ch_ampcombi_summaries = ch_ampcombi_summaries.mix(AMPCOMBI.out.csv) //AMPCOMBI concatenation @@ -114,6 +116,7 @@ workflow AMP { .combine(ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true)) TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(TABIX_BGZIP.out.versions) emit: versions = ch_versions diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 22074d16..0745ea09 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -182,6 +182,7 @@ workflow BGC { // COMBGC COMBGC ( ch_bgcresults_for_combgc ) + ch_versions = ch_versions.mix(COMBGC.out.versions) ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index b714cf72..5708e6a1 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -303,9 +303,8 @@ def methodsDescriptionText(mqc_methods_yaml) { meta["tool_citations"] = "" meta["tool_bibliography"] = "" - // TODO nf-core: Only uncomment below if logic in toolCitationText/toolBibliographyText has been filled! - // meta["tool_citations"] = toolCitationText().replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") - // meta["tool_bibliography"] = toolBibliographyText() + meta["tool_citations"] = toolCitationText().replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") + meta["tool_bibliography"] = toolBibliographyText() def methods_text = mqc_methods_yaml.text From cb914c4f97f7c7f3f2b14e1c5cb22d2230df004f Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 12 Mar 2024 23:22:29 +0100 Subject: [PATCH 057/341] Fix channel name --- subworkflows/local/amp.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index c2a8ff42..5131454d 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -97,7 +97,7 @@ workflow AMP { .fromPath( params.amp_ampcombi_db, checkIfExists: true ) } else { DRAMP_DOWNLOAD() - ch_versions = ch_versions.mix(AMPCOMBI.out.versions) + ch_versions = ch_versions.mix(DRAMP_DOWNLOAD.out.versions) ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db } From b7623aeb22b9168099b4b8e7a802b072833a59b5 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 12 Mar 2024 23:48:58 +0100 Subject: [PATCH 058/341] prettier --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index f591f55d..3119ca3b 100644 --- a/README.md +++ b/README.md @@ -28,6 +28,7 @@ On release, automated continuous integration tests run the pipeline on a full-si The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify service from the ENA. We used contigs generated from assemblies of chicken cecum shotgun metagenomes (study accession: MGYS00005631). ## Pipeline summary + 1. Taxonomic classification of contigs from **of prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2). 2. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) 3. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) From 035ea16183585486057a57db435d4baecb5cfde0 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 12 Mar 2024 23:52:38 +0100 Subject: [PATCH 059/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 0aedd283..7b16f43a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -372,7 +372,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { From 641452a6e3bba1abc33e995124a44f6d6629c554 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 12 Mar 2024 23:53:50 +0100 Subject: [PATCH 060/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 7b16f43a..e6d0662a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -641,7 +641,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0, + "default": 0.0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" From bf8536d99cfc7cc46ac35dc025dc042a34f6fe47 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 12 Mar 2024 23:54:02 +0100 Subject: [PATCH 061/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index e6d0662a..b97af24b 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -670,7 +670,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1, + "default": -1.0, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" From 940c31a057b825093502a27a0b1e370d88fb8cf0 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 12 Mar 2024 23:54:27 +0100 Subject: [PATCH 062/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index b97af24b..f1ad7bfa 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -978,7 +978,7 @@ "default": 1000, "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.", "fa_icon": "fas fa-ruler-horizontal", - "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> \u26a0\ufe0f This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" + "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" }, "bgc_antismash_contigminlength": { "type": "integer", From 22e654b50d10ea8c474a51bab91523ada092f48f Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Wed, 13 Mar 2024 08:15:17 +0000 Subject: [PATCH 063/341] Apply suggestions from code review MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Matthias Hörtenhuber --- main.nf | 4 ++-- nextflow.config | 1 - 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/main.nf b/main.nf index 087d1e59..529aa3ee 100644 --- a/main.nf +++ b/main.nf @@ -17,7 +17,7 @@ nextflow.enable.dsl = 2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { FUNCSCAN } from './workflows/funcscan' +include { FUNCSCAN } from './workflows/funcscan' include { PIPELINE_INITIALISATION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_funcscan_pipeline' @@ -36,7 +36,7 @@ include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_func */ // -// WORKFLOW: Run main analysis pipeline depending on type of input +// WORKFLOW: Run main analysis pipeline // workflow NFCORE_FUNCSCAN { diff --git a/nextflow.config b/nextflow.config index 71f4749f..b15a01df 100644 --- a/nextflow.config +++ b/nextflow.config @@ -14,7 +14,6 @@ params { // References - Not used in funcscan, left for template purposes genome = null - fasta = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false From 1150fd1b2370db5f4c9a91c0a24a860638485b16 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 13 Mar 2024 09:16:00 +0100 Subject: [PATCH 064/341] Apply suggestion from code review --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index b15a01df..b11c7b55 100644 --- a/nextflow.config +++ b/nextflow.config @@ -211,7 +211,7 @@ params { // Schema validation default options validationFailUnrecognisedParams = false validationLenientMode = false - validationSchemaIgnoreParams = 'genomes,igenomes_base' + validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta' validationShowHiddenParams = false validate_params = true From 4f3fe990c284d2dcbfb3943d4797f87fdad54995 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 13 Mar 2024 10:41:13 +0100 Subject: [PATCH 065/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index f1ad7bfa..e6b560cc 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -393,7 +393,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 1e-6, + "default": 0.000001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" From 5765fe1008d4ba1dae9243572bf853790ee131a6 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Wed, 13 Mar 2024 10:41:25 +0100 Subject: [PATCH 066/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index e6b560cc..43a7565b 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1146,7 +1146,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 1e-9, + "default": 0.000000001, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { From 2d2f902c19588a44dfd6b2f9a4bac8968768452d Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 13 Mar 2024 11:17:34 +0100 Subject: [PATCH 067/341] Remove iGenomes and move pipeline validation to the relevent function from template --- nextflow.config | 13 ------- nextflow_schema.json | 36 ------------------- .../utils_nfcore_funcscan_pipeline/main.nf | 16 ++++++++- workflows/funcscan.nf | 28 --------------- 4 files changed, 15 insertions(+), 78 deletions(-) diff --git a/nextflow.config b/nextflow.config index b11c7b55..e3c171be 100644 --- a/nextflow.config +++ b/nextflow.config @@ -12,12 +12,6 @@ params { // Input options input = null - // References - Not used in funcscan, left for template purposes - genome = null - igenomes_base = 's3://ngi-igenomes/igenomes/' - igenomes_ignore = false - - // Annotation options annotation_tool = 'pyrodigal' save_annotations = false @@ -348,13 +342,6 @@ plugins { id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet } -// Load igenomes.config if required -if (!params.igenomes_ignore) { - includeConfig 'conf/igenomes.config' -} else { - params.genomes = [:] -} - // Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. diff --git a/nextflow_schema.json b/nextflow_schema.json index d460824f..fad35a53 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1108,39 +1108,6 @@ "fa_icon": "fas fa-file-import", "help_text": "" }, - "reference_genome_options": { - "title": "Reference genome options", - "type": "object", - "fa_icon": "fas fa-dna", - "description": "Reference genome related files and options required for the workflow.", - "properties": { - "genome": { - "type": "string", - "description": "Name of iGenomes reference.", - "fa_icon": "fas fa-book", - "help_text": "If using a reference genome configured in the pipeline using iGenomes, use this parameter to give the ID for the reference. This is then used to build the full paths for all required reference genome files e.g. `--genome GRCh38`. \n\nSee the [nf-core website docs](https://nf-co.re/usage/reference_genomes) for more details.", - "hidden": true - }, - "fasta": { - "type": "string", - "format": "file-path", - "exists": false, - "mimetype": "text/plain", - "pattern": "^\\S+\\.fn?a(sta)?(\\.gz)?$", - "description": "Path to FASTA genome file.", - "help_text": "This parameter is *mandatory* if `--genome` is not specified. If you don't have a BWA index available this will be generated for you automatically. Combine with `--save_reference` to save BWA index for future runs.", - "fa_icon": "far fa-file-code", - "hidden": true - }, - "igenomes_ignore": { - "type": "boolean", - "description": "Do not load the iGenomes reference config.", - "fa_icon": "fas fa-ban", - "help_text": "Do not load `igenomes.config` when running the pipeline. You may choose this option if you observe clashes between custom parameters and those supplied in `igenomes.config`.", - "hidden": true - } - } - }, "institutional_config_options": { "title": "Institutional config options", "type": "object", @@ -1406,9 +1373,6 @@ { "$ref": "#/definitions/reporting" }, - { - "$ref": "#/definitions/reference_genome_options" - }, { "$ref": "#/definitions/institutional_config_options" }, diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 5708e6a1..6ce90033 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -135,7 +135,21 @@ workflow PIPELINE_COMPLETION { // Check and validate pipeline parameters // def validateInputParameters() { - genomeExistsError() + // Validate antiSMASH inputs + // 1. Make sure that either both or none of the antiSMASH directories are supplied + if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") + + // 2. If both are supplied: Exit if we have a name collision error + else if ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) { + antismash_database_dir = new File(params.bgc_antismash_databases) + antismash_install_dir = new File(params.bgc_antismash_installationdirectory) + if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory: "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") + } + + // 3. Give warning if not using container system assuming conda + + if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run, check config if this is not expected!" } + } // diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 59f24f2e..7add7358 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -10,34 +10,6 @@ include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pi include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' include { validateParameters; paramsHelp; paramsSummaryLog; fromSamplesheet } from 'plugin/nf-validation' -// Check input path parameters to see if they exist -/*def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db_localpath, - params.amp_hmmsearch_models, params.amp_ampcombi_db, - params.arg_amrfinderplus_db, params.arg_deeparg_data, - params.bgc_antismash_databases, params.bgc_antismash_installationdirectory, - params.bgc_deepbgc_database, params.bgc_hmmsearch_models ] -for (param in checkPathParamList) { if (param) { file(param, checkIfExists: true) } } - - -// Check mandatory parameters -if (params.input) { ch_input = file(params.input) } else { error("Input samplesheet not specified!") } -*/ - -// Validate antiSMASH inputs -// 1. Make sure that either both or none of the antiSMASH directories are supplied -if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") - -// 2. If both are supplied: Exit if we have a name collision error -else if ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) { - antismash_database_dir = new File(params.bgc_antismash_databases) - antismash_install_dir = new File(params.bgc_antismash_installationdirectory) - if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory: "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") -} - -// 3. Give warning if not using container system assuming conda - -if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run, check config if this is not expected!" } - /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CONFIG FILES From cef58a198aca33224a0043c318786bce079c100d Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Wed, 13 Mar 2024 10:45:25 +0000 Subject: [PATCH 068/341] Optimize include statements [skip ci] --- workflows/funcscan.nf | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 7add7358..1afc3c5f 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -4,11 +4,10 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { paramsSummaryMap } from 'plugin/nf-validation' include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_funcscan_pipeline' -include { validateParameters; paramsHelp; paramsSummaryLog; fromSamplesheet } from 'plugin/nf-validation' +include { paramsSummaryMap; validateParameters; paramsHelp; paramsSummaryLog; fromSamplesheet } from 'plugin/nf-validation' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From 34f7bd23e0304d421dcec830d1d471b6b745e967 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Thu, 14 Mar 2024 13:58:47 +0100 Subject: [PATCH 069/341] add versions in subworkflows --- subworkflows/local/amp.nf | 1 + subworkflows/local/arg.nf | 1 + subworkflows/local/bgc.nf | 1 + 3 files changed, 3 insertions(+) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 19bd23ef..844826a4 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -113,6 +113,7 @@ workflow AMP { // MERGE_TAXONOMY ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_AMPCOMBI.out.versions) ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary_taxonomy']) .combine(MERGE_TAXONOMY_AMPCOMBI.out.tsv) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 6b9ddf1f..30bfee64 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -150,6 +150,7 @@ workflow ARG { // MERGE_TAXONOMY ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_HAMRONIZATION.out.versions) emit: versions = ch_versions diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index d6421b7f..c0d9a164 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -192,6 +192,7 @@ workflow BGC { // MERGE_TAXONOMY ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_COMBGC.out.versions) emit: versions = ch_versions From 2d1f1359b1f73bde04bf9d1ff702f2f4050c0d5b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 15 Mar 2024 10:24:22 +0100 Subject: [PATCH 070/341] update nextflow config latest dev --- nextflow.config | 5 ----- 1 file changed, 5 deletions(-) diff --git a/nextflow.config b/nextflow.config index 75d60950..7068daa1 100644 --- a/nextflow.config +++ b/nextflow.config @@ -12,11 +12,6 @@ params { // Input options input = null - // References - Not used in funcscan, left for template purposes - genome = null - igenomes_base = 's3://ngi-igenomes/igenomes/' - igenomes_ignore = false - // Taxonomy classification options taxonomy_mmseqs_classification_off = false taxonomy_mmseqs_save_intermedfiles = false From 1e7a0f0b650edf603f122c32324f7d61fe116172 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 15 Mar 2024 10:33:11 +0100 Subject: [PATCH 071/341] fix linting --- workflows/funcscan.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index a7ee4ccc..6b0cf853 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -252,8 +252,8 @@ workflow FUNCSCAN { if ( params.run_arg_screening ) { if (params.arg_skip_deeparg) { ARG ( ch_prepped_input, - [], - ch_taxonomy_tsv + [], + ch_taxonomy_tsv .filter { meta, file -> if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") From c920039bc52737974d29186fdc1e5484397e914b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 15 Mar 2024 12:39:56 +0100 Subject: [PATCH 072/341] changesamplesheet to reduced --- conf/test.config | 4 ++-- conf/test_bgc.config | 2 +- conf/test_nothing.config | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/conf/test.config b/conf/test.config index 724fd58f..74f69b6c 100644 --- a/conf/test.config +++ b/conf/test.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet.csv' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' annotation_tool = 'prodigal' diff --git a/conf/test_bgc.config b/conf/test_bgc.config index 07623670..17df755d 100644 --- a/conf/test_bgc.config +++ b/conf/test_bgc.config @@ -20,7 +20,7 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet.csv' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' annotation_tool = 'prodigal' diff --git a/conf/test_nothing.config b/conf/test_nothing.config index f5df5b3b..5f850139 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -22,7 +22,7 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet.csv' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' annotation_tool = 'prodigal' From 8d8409821d42adc2d59936dea039001549b3d39a Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 15 Mar 2024 12:58:51 +0100 Subject: [PATCH 073/341] update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index b8147b46..fd375893 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) ### `Fixed` +- [#348](https://github.com/nf-core/funcscan/pull/348) Updated config files samplesheet to 'samplesheet_reduced.csv' to reduce resource consumption. (by @darcy220606) ### `Dependencies` From e390ffe791598ad0fba600f0619aa72b95f6266f Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 15 Mar 2024 13:03:20 +0100 Subject: [PATCH 074/341] apply prettier --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index fd375893..beaf6a76 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) ### `Fixed` + - [#348](https://github.com/nf-core/funcscan/pull/348) Updated config files samplesheet to 'samplesheet_reduced.csv' to reduce resource consumption. (by @darcy220606) ### `Dependencies` From 9bd8d68baa7ab14685962596ec73f758f9678efb Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 09:36:58 +0100 Subject: [PATCH 075/341] update prodigal --- .gitignore | 1 - modules.json | 4 +- modules/nf-core/prodigal/main.nf | 22 +- modules/nf-core/prodigal/tests/main.nf.test | 101 +++++++++ .../nf-core/prodigal/tests/main.nf.test.snap | 196 ++++++++++++++++ modules/nf-core/prodigal/tests/tags.yml | 2 + modules/nf-core/pyrodigal/environment.yml | 3 +- modules/nf-core/pyrodigal/main.nf | 21 +- modules/nf-core/pyrodigal/meta.yml | 10 +- modules/nf-core/pyrodigal/tests/main.nf.test | 105 +++++++++ .../nf-core/pyrodigal/tests/main.nf.test.snap | 210 ++++++++++++++++++ modules/nf-core/pyrodigal/tests/tags.yml | 2 + 12 files changed, 659 insertions(+), 18 deletions(-) create mode 100644 modules/nf-core/prodigal/tests/main.nf.test create mode 100644 modules/nf-core/prodigal/tests/main.nf.test.snap create mode 100644 modules/nf-core/prodigal/tests/tags.yml create mode 100644 modules/nf-core/pyrodigal/tests/main.nf.test create mode 100644 modules/nf-core/pyrodigal/tests/main.nf.test.snap create mode 100644 modules/nf-core/pyrodigal/tests/tags.yml diff --git a/.gitignore b/.gitignore index ced46a87..5124c9ac 100644 --- a/.gitignore +++ b/.gitignore @@ -6,4 +6,3 @@ results/ testing/ testing* *.pyc -tests/ diff --git a/modules.json b/modules.json index e9daa87d..70e18e4c 100644 --- a/modules.json +++ b/modules.json @@ -143,7 +143,7 @@ }, "prodigal": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "2a196d6bfea8b6b5f49fc1885e39fae5f50bc2a0", "installed_by": ["modules"] }, "prokka": { @@ -153,7 +153,7 @@ }, "pyrodigal": { "branch": "master", - "git_sha": "0e70547d116de782ec3825f1a449a56abb894482", + "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", "installed_by": ["modules"] }, "rgi/main": { diff --git a/modules/nf-core/prodigal/main.nf b/modules/nf-core/prodigal/main.nf index b7df4787..49ced167 100644 --- a/modules/nf-core/prodigal/main.nf +++ b/modules/nf-core/prodigal/main.nf @@ -33,7 +33,10 @@ process PRODIGAL { -a "${prefix}.faa" \\ -s "${prefix}_all.txt" - pigz -nm ${prefix}* + pigz -nm ${prefix}.fna + pigz -nm ${prefix}.${output_format} + pigz -nm ${prefix}.faa + pigz -nm ${prefix}_all.txt cat <<-END_VERSIONS > versions.yml "${task.process}": @@ -41,4 +44,21 @@ process PRODIGAL { pigz: \$(pigz -V 2>&1 | sed 's/pigz //g') END_VERSIONS """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.fna.gz + touch ${prefix}.${output_format}.gz + touch ${prefix}.faa.gz + touch ${prefix}_all.txt.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + prodigal: \$(prodigal -v 2>&1 | sed -n 's/Prodigal V\\(.*\\):.*/\\1/p') + pigz: \$(pigz -V 2>&1 | sed 's/pigz //g') + END_VERSIONS + """ + } diff --git a/modules/nf-core/prodigal/tests/main.nf.test b/modules/nf-core/prodigal/tests/main.nf.test new file mode 100644 index 00000000..5bcb67d5 --- /dev/null +++ b/modules/nf-core/prodigal/tests/main.nf.test @@ -0,0 +1,101 @@ +nextflow_process { + + name "Test Process PRODIGAL" + script "../main.nf" + process "PRODIGAL" + + tag "modules" + tag "modules_nfcore" + tag "prodigal" + + test("prodigal - sarscov2 - gff") { + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gff' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("prodigal - sarscov2 - gbk") { + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gbk' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("prodigal - sarscov2 - gff - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gff' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.out).match() } + ) + } + } + + test("prodigal - sarscov2 - gbk - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gbk' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.out).match() } + ) + } + } + +} \ No newline at end of file diff --git a/modules/nf-core/prodigal/tests/main.nf.test.snap b/modules/nf-core/prodigal/tests/main.nf.test.snap new file mode 100644 index 00000000..f29802b4 --- /dev/null +++ b/modules/nf-core/prodigal/tests/main.nf.test.snap @@ -0,0 +1,196 @@ +{ + "prodigal - sarscov2 - gbk - stub": { + "content": null, + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T13:58:09.852618454" + }, + "prodigal - sarscov2 - gff": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff.gz:md5,612c2724c2891c63350f171f74165757" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test_all.txt.gz:md5,e6d6c50f0c39e5169f84ae3c90837fa9" + ] + ], + "4": [ + "versions.yml:md5,9541e53a6927e9856036bb97bfb30307" + ], + "all_gene_annotations": [ + [ + { + "id": "test", + "single_end": false + }, + "test_all.txt.gz:md5,e6d6c50f0c39e5169f84ae3c90837fa9" + ] + ], + "amino_acid_fasta": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "gene_annotations": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff.gz:md5,612c2724c2891c63350f171f74165757" + ] + ], + "nucleotide_fasta": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "versions": [ + "versions.yml:md5,9541e53a6927e9856036bb97bfb30307" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T13:57:49.57989696" + }, + "prodigal - sarscov2 - gff - stub": { + "content": null, + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T13:58:03.210222528" + }, + "prodigal - sarscov2 - gbk": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk.gz:md5,188b3a0e3f78740ded7f3ec4d876cb4b" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test_all.txt.gz:md5,e6d6c50f0c39e5169f84ae3c90837fa9" + ] + ], + "4": [ + "versions.yml:md5,9541e53a6927e9856036bb97bfb30307" + ], + "all_gene_annotations": [ + [ + { + "id": "test", + "single_end": false + }, + "test_all.txt.gz:md5,e6d6c50f0c39e5169f84ae3c90837fa9" + ] + ], + "amino_acid_fasta": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "gene_annotations": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk.gz:md5,188b3a0e3f78740ded7f3ec4d876cb4b" + ] + ], + "nucleotide_fasta": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "versions": [ + "versions.yml:md5,9541e53a6927e9856036bb97bfb30307" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T13:57:56.606374214" + } +} \ No newline at end of file diff --git a/modules/nf-core/prodigal/tests/tags.yml b/modules/nf-core/prodigal/tests/tags.yml new file mode 100644 index 00000000..fc0cb020 --- /dev/null +++ b/modules/nf-core/prodigal/tests/tags.yml @@ -0,0 +1,2 @@ +prodigal: + - "modules/nf-core/prodigal/**" diff --git a/modules/nf-core/pyrodigal/environment.yml b/modules/nf-core/pyrodigal/environment.yml index a0dad862..3e538e8c 100644 --- a/modules/nf-core/pyrodigal/environment.yml +++ b/modules/nf-core/pyrodigal/environment.yml @@ -6,4 +6,5 @@ channels: - bioconda - defaults dependencies: - - bioconda::pyrodigal=2.1.0 + - bioconda::pyrodigal=3.3.0 + - conda-forge::pigz=2.8 diff --git a/modules/nf-core/pyrodigal/main.nf b/modules/nf-core/pyrodigal/main.nf index 9b898574..7cb97594 100644 --- a/modules/nf-core/pyrodigal/main.nf +++ b/modules/nf-core/pyrodigal/main.nf @@ -4,18 +4,19 @@ process PYRODIGAL { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:697b3838b186fac6a9ceec198b09d4032162a079-0': - 'biocontainers/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:697b3838b186fac6a9ceec198b09d4032162a079-0' }" + 'https://depot.galaxyproject.org/singularity/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:47e7d40834619419f202394563267d74cef857be-0': + 'biocontainers/mulled-v2-2fe9a8ce513c91df34b43a6610df94c3a2eb3bd0:47e7d40834619419f202394563267d74cef857be-0' }" input: tuple val(meta), path(fasta) + val(output_format) output: - tuple val(meta), path("*.gff.gz") , emit: gff - tuple val(meta), path("*.fna.gz") , emit: fna - tuple val(meta), path("*.faa.gz") , emit: faa - tuple val(meta), path("*.score.gz") , emit: score - path "versions.yml" , emit: versions + tuple val(meta), path("*.${output_format}.gz") , emit: annotations + tuple val(meta), path("*.fna.gz") , emit: fna + tuple val(meta), path("*.faa.gz") , emit: faa + tuple val(meta), path("*.score.gz") , emit: score + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when @@ -29,7 +30,8 @@ process PYRODIGAL { pyrodigal \\ $args \\ -i pigz_fasta.fna \\ - -o ${prefix}.gff \\ + -f $output_format \\ + -o "${prefix}.${output_format}" \\ -d ${prefix}.fna \\ -a ${prefix}.faa \\ -s ${prefix}.score @@ -41,12 +43,11 @@ process PYRODIGAL { pyrodigal: \$(echo \$(pyrodigal --version 2>&1 | sed 's/pyrodigal v//')) END_VERSIONS """ - stub: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" """ - touch ${prefix}.gff.gz + touch ${prefix}.${output_format}.gz touch ${prefix}.fna.gz touch ${prefix}.faa.gz touch ${prefix}.score.gz diff --git a/modules/nf-core/pyrodigal/meta.yml b/modules/nf-core/pyrodigal/meta.yml index 024d04ff..0967606f 100644 --- a/modules/nf-core/pyrodigal/meta.yml +++ b/modules/nf-core/pyrodigal/meta.yml @@ -23,6 +23,10 @@ input: type: file description: FASTA file pattern: "*.{fasta.gz,fa.gz,fna.gz}" + - output_format: + type: string + description: Output format + pattern: "{gbk,gff}" output: - meta: type: map @@ -33,10 +37,10 @@ output: type: file description: File containing software versions pattern: "versions.yml" - - gff: + - annotations: type: file - description: gene annotations in gff format - pattern: "*.{gff.gz}" + description: Gene annotations. The file format is specified via input channel "output_format". + pattern: "*.{gbk,gff}.gz" - faa: type: file description: protein translations file diff --git a/modules/nf-core/pyrodigal/tests/main.nf.test b/modules/nf-core/pyrodigal/tests/main.nf.test new file mode 100644 index 00000000..95ea3b2b --- /dev/null +++ b/modules/nf-core/pyrodigal/tests/main.nf.test @@ -0,0 +1,105 @@ +nextflow_process { + + name "Test Process PYRODIGAL" + script "../main.nf" + process "PYRODIGAL" + + tag "modules" + tag "modules_nfcore" + tag "pyrodigal" + + test("pyrodigal - sarscov2 - gff") { + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gff' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("pyrodigal - sarscov2 - gbk") { + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gbk' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("pyrodigal - sarscov2 - gff - stub") { + options "-stub" + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gff' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.gff.collect { file(it[1]).getName() } + + process.out.fna.collect { file(it[1]).getName() } + + process.out.faa.collect { file(it[1]).getName() } + + process.out.score.collect { file(it[1]).getName() } + + process.out.versions).match() } + ) + } + } + + test("pyrodigal - sarscov2 - gbk - stub") { + options "-stub" + when { + process { + """ + input[0] = [ + [id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + input[1] = 'gbk' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.gff.collect { file(it[1]).getName() } + + process.out.fna.collect { file(it[1]).getName() } + + process.out.faa.collect { file(it[1]).getName() } + + process.out.score.collect { file(it[1]).getName() } + + process.out.versions).match() } + ) + } + } + +} \ No newline at end of file diff --git a/modules/nf-core/pyrodigal/tests/main.nf.test.snap b/modules/nf-core/pyrodigal/tests/main.nf.test.snap new file mode 100644 index 00000000..82f4c48d --- /dev/null +++ b/modules/nf-core/pyrodigal/tests/main.nf.test.snap @@ -0,0 +1,210 @@ +{ + "pyrodigal - sarscov2 - gff - stub": { + "content": [ + [ + "test.fna.gz", + "test.faa.gz", + "test.score.gz", + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T15:42:12.012112014" + }, + "pyrodigal - sarscov2 - gbk": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk.gz:md5,2dcc29d50022d1d74ea1133a60c5bd51" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + ] + ], + "4": [ + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ], + "annotations": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gbk.gz:md5,2dcc29d50022d1d74ea1133a60c5bd51" + ] + ], + "faa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "fna": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "score": [ + [ + { + "id": "test", + "single_end": false + }, + "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + ] + ], + "versions": [ + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T15:42:04.374845155" + }, + "pyrodigal - sarscov2 - gff": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff.gz:md5,8fcd2d93131cf9fb0c82b81db059ad27" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + ] + ], + "4": [ + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ], + "annotations": [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff.gz:md5,8fcd2d93131cf9fb0c82b81db059ad27" + ] + ], + "faa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" + ] + ], + "fna": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + "score": [ + [ + { + "id": "test", + "single_end": false + }, + "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + ] + ], + "versions": [ + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T15:41:55.822235843" + }, + "pyrodigal - sarscov2 - gbk - stub": { + "content": [ + [ + "test.fna.gz", + "test.faa.gz", + "test.score.gz", + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T15:42:19.81157751" + } +} \ No newline at end of file diff --git a/modules/nf-core/pyrodigal/tests/tags.yml b/modules/nf-core/pyrodigal/tests/tags.yml new file mode 100644 index 00000000..8851ca8b --- /dev/null +++ b/modules/nf-core/pyrodigal/tests/tags.yml @@ -0,0 +1,2 @@ +pyrodigal: + - "modules/nf-core/pyrodigal/**" From 1efed835f47a0756077ac4a270b9407a2bf1d2a9 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 09:59:53 +0100 Subject: [PATCH 076/341] update the changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index beaf6a76..5c179240 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` - [#348](https://github.com/nf-core/funcscan/pull/348) Updated config files samplesheet to 'samplesheet_reduced.csv' to reduce resource consumption. (by @darcy220606) +- [#348](https://github.com/nf-core/funcscan/pull/348) Updated prodigal module to fix pigz issue. (by @darcy220606) ### `Dependencies` From 7872d65fefb8d850a966988a9a572512ac3f9a90 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 19 Mar 2024 10:52:49 +0100 Subject: [PATCH 077/341] Update conf/test.config Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- conf/test.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/conf/test.config b/conf/test.config index 74f69b6c..79fd38be 100644 --- a/conf/test.config +++ b/conf/test.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' annotation_tool = 'prodigal' From 10dcce57bc0efaf92a06dd6452dc8ccdd264dc33 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 19 Mar 2024 10:53:46 +0100 Subject: [PATCH 078/341] Update CHANGELOG.md Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- CHANGELOG.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 5c179240..61a453a6 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,8 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` -- [#348](https://github.com/nf-core/funcscan/pull/348) Updated config files samplesheet to 'samplesheet_reduced.csv' to reduce resource consumption. (by @darcy220606) -- [#348](https://github.com/nf-core/funcscan/pull/348) Updated prodigal module to fix pigz issue. (by @darcy220606) +- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. (by @darcy220606) ### `Dependencies` From 3f5622f1b62c04c321fdb71572df17cfd618b4be Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 11:56:05 +0100 Subject: [PATCH 079/341] changelo --- CHANGELOG.md | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 17ef59fb..6893d0b1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,8 +15,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` -- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformated the the output of 'hamronization summarize' module. (by @darcy220606) -- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by @darcy220606) +- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with +'sample_id\tcontig_id\t..'. Reformated the the output of 'hamronization summarize' module. (by @darcy220606) +- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with +smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by +@darcy220606) ### `Dependencies` From 2a21d96bcfddf07f45af8b7d7f60234fa99b7397 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 12:06:07 +0100 Subject: [PATCH 080/341] update CHNAGELOG --- CHANGELOG.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 6893d0b1..2ee2cd7f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,10 +16,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` - [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with -'sample_id\tcontig_id\t..'. Reformated the the output of 'hamronization summarize' module. (by @darcy220606) + 'sample_id\tcontig_id\t..'. Reformated the the output of 'hamronization summarize' module. (by @darcy220606) - [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with -smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by -@darcy220606) + smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by + @darcy220606) ### `Dependencies` From 4446bdbcea5d60f673e122c6b3a1e33c717fcad4 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 13:22:53 +0100 Subject: [PATCH 081/341] skip marfinderplus and deeparg --- CHANGELOG.md | 6 ++---- conf/test.config | 4 ++++ 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2ee2cd7f..98cbf145 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,10 +15,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` -- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with - 'sample_id\tcontig_id\t..'. Reformated the the output of 'hamronization summarize' module. (by @darcy220606) -- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with - smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by +- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformated the output of 'hamronization summarize' module. (by @darcy220606) +- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by @darcy220606) ### `Dependencies` diff --git a/conf/test.config b/conf/test.config index 79fd38be..9a2cac05 100644 --- a/conf/test.config +++ b/conf/test.config @@ -27,6 +27,10 @@ params { run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' + arg_skip_amrfinderplus = true + arg_skip_deeparg = true run_amp_screening = true + amp_skip_amplify = true + amp_ampcombi_cutoff = 0.6 } From 798c457d09d6aad728afe03519d904b4f96a55ec Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 13:50:36 +0100 Subject: [PATCH 082/341] try SILVA --- conf/test.config | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/conf/test.config b/conf/test.config index 9a2cac05..316c660e 100644 --- a/conf/test.config +++ b/conf/test.config @@ -25,12 +25,12 @@ params { annotation_tool = 'prodigal' - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' - arg_skip_amrfinderplus = true - arg_skip_deeparg = true - - run_amp_screening = true - amp_skip_amplify = true - amp_ampcombi_cutoff = 0.6 + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + arg_skip_amrfinderplus = true + arg_skip_deeparg = true + taxonomy_mmseqs_databases_id = 'SILVA' + run_amp_screening = true + amp_skip_amplify = true + amp_ampcombi_cutoff = 0.6 } From 24a6440d8b5c986600018aa52233d853d2423ab7 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 14:07:50 +0100 Subject: [PATCH 083/341] change memory in test --- conf/test.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/test.config b/conf/test.config index 316c660e..afbf17d1 100644 --- a/conf/test.config +++ b/conf/test.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '6.GB' + max_memory = '10.GB' max_time = '6.h' // Input data From eb276c80364164984f42f19b63c6f8d990814862 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 14:41:03 +0100 Subject: [PATCH 084/341] update test.config --- conf/test.config | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/conf/test.config b/conf/test.config index afbf17d1..83a4731a 100644 --- a/conf/test.config +++ b/conf/test.config @@ -23,14 +23,16 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'prodigal' - - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' - arg_skip_amrfinderplus = true - arg_skip_deeparg = true - taxonomy_mmseqs_databases_id = 'SILVA' - run_amp_screening = true - amp_skip_amplify = true - amp_ampcombi_cutoff = 0.6 + //taxonomy_mmseqs_classification_off = true + annotation_tool = 'prodigal' + + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + //arg_skip_amrfinderplus = true + //arg_skip_deeparg = true + + //taxonomy_mmseqs_databases_id = 'SILVA' + + run_amp_screening = true + //amp_skip_amplify = true } From dc9e85915cd8a0d90d1c6deff7afdd14edd03821 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 15:13:00 +0100 Subject: [PATCH 085/341] increase the RAM for CI tests --- conf/test.config | 8 +------- conf/test_bgc.config | 2 +- conf/test_nothing.config | 2 +- 3 files changed, 3 insertions(+), 9 deletions(-) diff --git a/conf/test.config b/conf/test.config index 83a4731a..6b9b13f3 100644 --- a/conf/test.config +++ b/conf/test.config @@ -16,23 +16,17 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '10.GB' + max_memory = '8.5.GB' max_time = '6.h' // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - //taxonomy_mmseqs_classification_off = true annotation_tool = 'prodigal' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' - //arg_skip_amrfinderplus = true - //arg_skip_deeparg = true - - //taxonomy_mmseqs_databases_id = 'SILVA' run_amp_screening = true - //amp_skip_amplify = true } diff --git a/conf/test_bgc.config b/conf/test_bgc.config index 17df755d..35fc4c29 100644 --- a/conf/test_bgc.config +++ b/conf/test_bgc.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '6.GB' + max_memory = '8.5.GB' max_time = '6.h' // Input data diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 5f850139..acc2385d 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -18,7 +18,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '6.GB' + max_memory = '8.5.GB' max_time = '6.h' // Input data From 44c20f13bc3a851c086dbbb643ec4de8f9f7090b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 19 Mar 2024 15:19:08 +0100 Subject: [PATCH 086/341] update teh RAM for CI test 9.0GB --- conf/test.config | 2 +- conf/test_bgc.config | 2 +- conf/test_nothing.config | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/conf/test.config b/conf/test.config index 6b9b13f3..51614d1c 100644 --- a/conf/test.config +++ b/conf/test.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.5.GB' + max_memory = '9.GB' max_time = '6.h' // Input data diff --git a/conf/test_bgc.config b/conf/test_bgc.config index 35fc4c29..578555b7 100644 --- a/conf/test_bgc.config +++ b/conf/test_bgc.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.5.GB' + max_memory = '9.GB' max_time = '6.h' // Input data diff --git a/conf/test_nothing.config b/conf/test_nothing.config index acc2385d..2509be4a 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -18,7 +18,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.5.GB' + max_memory = '9.GB' max_time = '6.h' // Input data From 7d7bfcde50bddd80d7503d82974832be47eebea4 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 21 Mar 2024 09:24:44 +0000 Subject: [PATCH 087/341] Remove igenomes lines igenomes params are not used/supported by funcscan --- nextflow.config | 7 ------- 1 file changed, 7 deletions(-) diff --git a/nextflow.config b/nextflow.config index cff9647e..5df44663 100644 --- a/nextflow.config +++ b/nextflow.config @@ -342,13 +342,6 @@ plugins { id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet } -// Load igenomes.config if required -if (!params.igenomes_ignore) { - includeConfig 'conf/igenomes.config' -} else { - params.genomes = [:] -} - // Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. From 0bc085cd9cfd67434ff3dbaab14a7d67b0f40cf9 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sat, 23 Mar 2024 12:53:20 +0100 Subject: [PATCH 088/341] update to revieweres comments --- .github/workflows/ci.yml | 31 +++++ CHANGELOG.md | 7 +- CITATIONS.md | 2 +- README.md | 2 +- bin/merge_taxonomy.py | 15 +- conf/modules.config | 57 +++++--- conf/test.config | 10 +- conf/test_bgc.config | 2 +- conf/test_taxonomy.config | 38 ++++++ docs/output.md | 44 +++--- docs/usage.md | 7 +- modules/local/merge_taxonomy_ampcombi.nf | 2 +- modules/local/merge_taxonomy_combgc.nf | 2 +- modules/local/merge_taxonomy_hamronization.nf | 2 +- nextflow.config | 30 ++-- nextflow_schema.json | 95 ++++++------- subworkflows/local/amp.nf | 30 ++-- subworkflows/local/arg.nf | 46 ++++--- subworkflows/local/bgc.nf | 23 +++- subworkflows/local/taxa.nf | 55 ++++++++ workflows/funcscan.nf | 129 +++++++++++------- 21 files changed, 412 insertions(+), 217 deletions(-) create mode 100644 conf/test_taxonomy.config create mode 100644 subworkflows/local/taxa.nf diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e29e68c5..f05ceb88 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -77,3 +77,34 @@ jobs: - name: Run pipeline with test data (BGC workflow) run: | nextflow run ${GITHUB_WORKSPACE} -profile test_bgc,docker --outdir ./results ${{ matrix.parameters }} --bgc_skip_deepbgc + + test_taxonomy: + name: Run pipeline with test data (AMP, ARG and BGC taxonomy workflows) + # Only run on push if this is the nf-core dev branch (merged PRs) + if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" + runs-on: ubuntu-latest + strategy: + matrix: + NXF_VER: + - "23.04.0" + - "latest-everything" + parameters: + - "--annotation_tool prodigal" + - "--annotation_tool prokka" + - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" + + steps: + - name: Check out pipeline code + uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + + - name: Install Nextflow + uses: nf-core/setup-nextflow@v1 + with: + version: "${{ matrix.NXF_VER }}" + + - name: Disk space cleanup + uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 + + - name: Run pipeline with test data (AMP, ARG and BGC taxonomy workflows) + run: | + nextflow run ${GITHUB_WORKSPACE} -profile test_taxonomy,docker --outdir ./results ${{ matrix.parameters }} diff --git a/CHANGELOG.md b/CHANGELOG.md index 98cbf145..d9c1d617 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,11 +15,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` -- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformated the output of 'hamronization summarize' module. (by @darcy220606) -- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore` (by - @darcy220606) - -### `Dependencies` +- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformatted the output of `hamronization/summarize` module. (by @darcy220606) +- [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore`. (by @darcy220606) | Tool | Previous version | New version | | ------- | ---------------- | ----------- | diff --git a/CITATIONS.md b/CITATIONS.md index fd346404..29fc2a21 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -92,7 +92,7 @@ - [MMseqs2](https://doi.org/10.1093bioinformatics/btab184) - > Mirdita M., Steinegger M., Breitwieser F., Söding J., Levy Karin E. (2021). Fastand sensitive taxonomic assignment to metagenomic contigs, Bioinformatics, 37(18),3029–3031. [DOI: 10.1093/bioinformatics/btab184](https://doi.org/10.1093bioinformatics/btab184) + > Mirdita, M., Steinegger, M., Breitwieser, F., Söding, J., Levy Karin, E. (2021). Fast and sensitive taxonomic assignment to metagenomic contigs. Bioinformatics, 37(18),3029–3031. [DOI: 10.1093/bioinformatics/btab184](https://doi.org/10.1093/bioinformatics/btab184) ## Software packaging/containerisation tools diff --git a/README.md b/README.md index 1ff06a18..d56dbc47 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s ## Pipeline summary -1. Taxonomic classification of contigs from **of prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2). +1. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) 2. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) 3. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) 4. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index 6b5db97b..f901ed91 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -35,7 +35,7 @@ subparsers = parser.add_subparsers(required=True) ######################################### -# SUBPARSERS : AMPCOMBI +# SUBPARSER: AMPCOMBI ######################################### ampcombi_parser = subparsers.add_parser('ampcombi_taxa') @@ -44,7 +44,7 @@ ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") ######################################### -# SUBPARSERS : COMBGC +# SUBPARSER: COMBGC ######################################### combgc_parser = subparsers.add_parser('combgc_taxa') @@ -53,7 +53,7 @@ combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") ######################################### -# SUBPARSERS : HAMRONIZATION +# SUBPARSER: HAMRONIZATION ######################################### hamronization_parser = subparsers.add_parser('hamronization_taxa') @@ -74,7 +74,6 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): lineage = str(row['mmseqs_lineage_contig']) if 'Eukaryota' in lineage or 'root' in lineage: mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan - #mmseqs2_df['mmseqs_lineage_contig'].unique() # insert the sample name in the first column according to the file basename file_basename = os.path.basename(mmseqs_taxonomy) filename = os.path.splitext(file_basename)[0] @@ -82,7 +81,7 @@ def reformat_mmseqs_taxonomy(mmseqs_taxonomy): return mmseqs2_df ######################################### -# FUNCTION : AMPCOMBI +# FUNCTION: AMPCOMBI ######################################### def ampcombi_taxa(args): merged_df = pd.DataFrame() @@ -128,7 +127,7 @@ def ampcombi_taxa(args): merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) ######################################### -# FUNCTION : COMBGC +# FUNCTION: COMBGC ######################################### def combgc_taxa(args): merged_df = pd.DataFrame() @@ -172,7 +171,7 @@ def combgc_taxa(args): merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) ######################################### -# FUNCTION : HAMRONIZATION +# FUNCTION: HAMRONIZATION ######################################### def hamronization_taxa(args): merged_df = pd.DataFrame() @@ -220,7 +219,7 @@ def hamronization_taxa(args): merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) ######################################### -# SUBPARSERS : DEFAULT +# SUBPARSERS: DEFAULT ######################################### ampcombi_parser.set_defaults(func=ampcombi_taxa) combgc_parser.set_defaults(func=combgc_taxa) diff --git a/conf/modules.config b/conf/modules.config index b296fed7..9503f3d0 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -46,49 +46,50 @@ process { withName: MMSEQS_DATABASES { publishDir = [ - path: { "${params.outdir}/databases/" }, + path: { "${params.outdir}/databases/mmseqs/" }, // dir==mmseqs_database/ mode: params.publish_dir_mode, enabled: params.save_databases, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.taxonomy_mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , + params.mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , ].join(' ').trim() } withName: MMSEQS_CREATEDB { publishDir = [ - path: { "${params.outdir}/taxonomy/mmseqs_createdb/" }, + path: { "${params.outdir}/databases/mmseqs/mmseqs_createdb/" }, mode: params.publish_dir_mode, - enabled: params.taxonomy_mmseqs_save_intermedfiles, + enabled: params.save_databases, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } withName: MMSEQS_TAXONOMY { publishDir = [ - path: { "${params.outdir}/taxonomy/mmseqs_taxonomy/" }, + path: { "${params.outdir}/databases/mmseqs/mmseqs_taxonomy/" }, mode: params.publish_dir_mode, - enabled: params.taxonomy_mmseqs_save_intermedfiles, + enabled: params.save_databases, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.taxonomy_mmseqs_taxonomy_savetmp ? "" : "--remove-tmp-files", - "--search-type ${params.taxonomy_mmseqs_taxonomy_searchtype}", - "--lca-ranks ${params.taxonomy_mmseqs_taxonomy_lcaranks}", - "--tax-lineage ${params.taxonomy_mmseqs_taxonomy_taxlineage}", - "-s ${params.taxonomy_mmseqs_taxonomy_sensitivity}", - "--orf-filter-s ${params.taxonomy_mmseqs_taxonomy_orffilters}", - "--lca-mode ${params.taxonomy_mmseqs_taxonomy_lcamode}", - "--vote-mode ${params.taxonomy_mmseqs_taxonomy_votemode}", + params.mmseqs_taxonomy_savetmp ? "" : "--remove-tmp-files", + "--search-type ${params.mmseqs_taxonomy_searchtype}", + "--lca-ranks ${params.mmseqs_taxonomy_lcaranks}", + "--tax-lineage ${params.mmseqs_taxonomy_taxlineage}", + "-s ${params.mmseqs_taxonomy_sensitivity}", + "--orf-filter-s ${params.mmseqs_taxonomy_orffilters}", + "--lca-mode ${params.mmseqs_taxonomy_lcamode}", + "--vote-mode ${params.mmseqs_taxonomy_votemode}", ].join(' ').trim() } withName: MMSEQS_CREATETSV { publishDir = [ - path: { "${params.outdir}/taxonomy/mmseqs_createtsv/${meta.id}" }, + path: { "${params.outdir}/taxonomic_classification/mmseqs_createtsv/${meta.id}/" }, mode: params.publish_dir_mode, - enabled: params.taxonomy_mmseqs_save_intermedfiles, + enabled: params.run_taxonomic_classification, + pattern: "*.tsv", saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -499,11 +500,19 @@ process { publishDir = [ path: { "${params.outdir}/reports/hamronization_summarize" }, mode: params.publish_dir_mode, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + saveAs: { (params.run_taxonomic_classification == false) ? it : null } ] } withName: MERGE_TAXONOMY_HAMRONIZATION { + publishDir = [ + path: { "${params.outdir}/reports/hamronization_summarize" }, + mode: params.publish_dir_mode, + saveAs: { _ -> null } //do not save the file + ] + } + + withName: ARG_TABIX_BGZIP { publishDir = [ path: { "${params.outdir}/reports/hamronization_summarize" }, mode: params.publish_dir_mode, @@ -525,12 +534,12 @@ process { withName: MERGE_TAXONOMY_AMPCOMBI { publishDir = [ path: { "${params.outdir}/reports/ampcombi" }, - mode: params.taxonomy_mmseqs_save_intermedfiles, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + mode: params.publish_dir_mode, + saveAs: { _ -> null } //do not save the file ] } - withName: TABIX_BGZIP { + withName: AMP_TABIX_BGZIP { publishDir = [ path: { "${params.outdir}/reports/ampcombi" }, mode: params.publish_dir_mode, @@ -547,6 +556,14 @@ process { } withName: MERGE_TAXONOMY_COMBGC { + publishDir = [ + path: { "${params.outdir}/reports/combgc" }, + mode: params.publish_dir_mode, + saveAs: { _ -> null } //do not save the file + ] + } + + withName: BGC_TABIX_BGZIP { publishDir = [ path: { "${params.outdir}/reports/combgc" }, mode: params.publish_dir_mode, diff --git a/conf/test.config b/conf/test.config index 51614d1c..9e95a491 100644 --- a/conf/test.config +++ b/conf/test.config @@ -16,17 +16,17 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '9.GB' + max_memory = '8.GB' max_time = '6.h' // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'prodigal' + annotation_tool = 'prodigal' - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' - run_amp_screening = true + run_amp_screening = true } diff --git a/conf/test_bgc.config b/conf/test_bgc.config index 578555b7..89228579 100644 --- a/conf/test_bgc.config +++ b/conf/test_bgc.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '9.GB' + max_memory = '8.GB' max_time = '6.h' // Input data diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config new file mode 100644 index 00000000..d8743664 --- /dev/null +++ b/conf/test_taxonomy.config @@ -0,0 +1,38 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_taxonomy, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + + run_taxonomic_classification = true + annotation_tool = 'prodigal' + + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true + + run_amp_screening = true + + run_bgc_screening = true + bgc_skip_deepbgc = true +} diff --git a/docs/output.md b/docs/output.md index e8fa59fe..83d58ec2 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,7 +8,7 @@ The output of nf-core/funcscan provides reports for each of the functional group - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) -As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set and taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) if the `taxonomy_mmseqs_save_intermedfiles` flag was set. +As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `taxonomy_mmseqs_save_intermedfiles` flag was set. Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/downloads/` if the `--save_databases` flag was set. @@ -18,9 +18,7 @@ The directories listed below will be created in the results directory (specified ```console results/ -├── taxonomy/ -| ├── mmseqs_createdb/ -| ├── mmseqs_taxonomy/ +├── taxonomic_classification/ | └── mmseqs_createtsv/ ├── annotation/ | ├── bakta/ @@ -58,7 +56,7 @@ work/ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes prokaryotic sequence data through the following steps: -Taxonomy classification of contigs with: +Taxonomy classification of nucleotide sequences with: - [MMseqs2](https://github.com/soedinglab/MMseqs2) (default) - for contig taxonomic classification using 2bLCA. @@ -103,22 +101,16 @@ Output Summaries: ### Taxonomic classification tool -[MMseqs2](#MMseqs2) -
    Output files -- `taxonomy/mmseqs2_createtsv/` +- `taxonomic_classification/mmseqs2_createtsv/` - `/`: - `*.tsv`: tab seperated table containing the taxonomic lineage of every contig when available. -- `reports//_complete_summary_taxonomy.tsv`: tab seperated table containing the taxonomic lineage of every contig when available along with teh results from the summary tables. - > Descriptions taken from the [MMseqs2 documentation](https://github.com/soedinglab/MMseqs2/wiki) - +- `reports//_complete_summary_taxonomy.tsv.gz`: tab seperated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `run_taxonomic_classification` is called.
    -[MMseqs2](https://github.com/soedinglab/MMseqs2) classifies the taxonomic lineage of contigs based on the least common ancestor. The taxonomic lineage produced is also added to the final workflow summaries to annotate the potential source bacteria of the BGC, AMP, and ARG. - -### Annotation tools +[MMseqs2](https://github.com/soedinglab/MMseqs2) classifies the taxonomic lineage of contigs based on the last common ancestor. The inferred taxonomic lineages are included in the final workflow summaries to annotate the potential source bacteria of the identified AMPs, ARGs, and/or BGCs. [Pyrodigal](#pyrodigal), [Prodigal](#prodigal), [Prokka](#prokka), [Bakta](#bakta) @@ -428,17 +420,13 @@ Output Summaries: Output files - `ampcombi/` - - `ampcombi_complete_summary_taxonomy.tsv`: summarised output from all AMP workflow tools with taxonomic assignment in tsv format - - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format + - `ampcombi_complete_summary.tsv`: tab seperated table containing the concatenated results from the ampcombi summary tables. This is the output given when the taxonomic classification is not activated, i.e., pipeline default. + - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. - `ampcombi.log`: a log file generated by ampcombi - - `/*_ampcombi.csv`: summarised output in csv for each sample - - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - - `/*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample - - - -
    -AMP summary table header descriptions + - `/*_ampcombi.csv`: summarised output in csv for each sample + - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample + - `/*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample + AMP summary table header descriptions | Table column | Description | | ------------------------- | ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | @@ -489,9 +477,10 @@ Output Summaries:
    Output files -- `hamronization/` one of the following: +- `hamronization_summarize/` one of the following: - `hamronization_combined_report.json`: summarised output in .json format - - `hamronization_combined_report.tsv`: summarised output in .tsv format + - `hamronization_combined_report.tsv`: summarised output in .tsv format when the taxonomic classification is turned off (pipeline default). + - `hamronization_combined_report.tsv.gz`: summarised output in zipped format when the taxonomic classification is turned on by `run_taxonomic_classification`. - `hamronization_combined_report.html`: interactive output in .html format
    @@ -547,7 +536,8 @@ Output Summaries: Output files - `comBGC/` - - `combgc_complete_summary.tsv`: summarised output from all BGC detection tools used in tsv format (all samples concatenated). + - `combgc_complete_summary.tsv`: summarised output from all BGC detection tools used in tsv format (all samples concatenated). This is the output given when the taxonomic classification is not activated, i.e., pipeline default. + - `combgc_complete_summary.tsv.gz`: summarised output in zipped format from all BGC detection tools used in tsv format (all samples concatenated) along with the taxonomic classification obtained when `run_taxonomic_classification` is activated. - `*/combgc_summary.tsv`: summarised output from all applied BGC detection tools in tsv format for each sample.
    diff --git a/docs/usage.md b/docs/usage.md index b5fb3dd7..7f364405 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -6,7 +6,7 @@ ## Introduction -nf-core/funcscan is a pipeline for efficient and parallelised screening of long nucleotide sequences such as contigs for antimicrobial peptide genes, antimicrobial resistance genes, and biosynthetic gene clusters. +nf-core/funcscan is a pipeline for efficient and parallelised screening of long nucleotide sequences such as contigs for antimicrobial peptide genes, antimicrobial resistance genes, and biosynthetic gene clusters. It further identifies their taxonomic orgin. ## Running the pipeline @@ -18,13 +18,14 @@ nextflow run nf-core/funcscan --input samplesheet.csv --outdir -profile This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. -To run any of the three screening workflows (AMP, ARG, and/or BGC), switch them on by adding the respective flag(s) to the command: +To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic classification (currently done with [MMseqs2](https://github.com/soedinglab/MMseqs2)), switch them on by adding the respective flag(s) to the command: - `--run_amp_screening` - `--run_arg_screening` - `--run_bgc_screening` +- `--run_taxonomic_classification` -When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. +When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. **Example:** You want to run AMP and ARG screening but you don't need the DeepARG tool of the ARG workflow and the Macrel tool of the AMP workflow. Your command would be: diff --git a/modules/local/merge_taxonomy_ampcombi.nf b/modules/local/merge_taxonomy_ampcombi.nf index 6a7c0185..c9f3e30d 100644 --- a/modules/local/merge_taxonomy_ampcombi.nf +++ b/modules/local/merge_taxonomy_ampcombi.nf @@ -12,7 +12,7 @@ process MERGE_TAXONOMY_AMPCOMBI { output: path("ampcombi_complete_summary_taxonomy.tsv") , emit: tsv - path "versions.yml" , emit: versions + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/modules/local/merge_taxonomy_combgc.nf b/modules/local/merge_taxonomy_combgc.nf index 263d6700..95043310 100644 --- a/modules/local/merge_taxonomy_combgc.nf +++ b/modules/local/merge_taxonomy_combgc.nf @@ -12,7 +12,7 @@ process MERGE_TAXONOMY_COMBGC { output: path("combgc_complete_summary_taxonomy.tsv") , emit: tsv - path "versions.yml" , emit: versions + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/modules/local/merge_taxonomy_hamronization.nf b/modules/local/merge_taxonomy_hamronization.nf index 97d066ff..9c50bc12 100644 --- a/modules/local/merge_taxonomy_hamronization.nf +++ b/modules/local/merge_taxonomy_hamronization.nf @@ -12,7 +12,7 @@ process MERGE_TAXONOMY_HAMRONIZATION { output: path("hamronization_complete_summary_taxonomy.tsv") , emit: tsv - path "versions.yml" , emit: versions + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/nextflow.config b/nextflow.config index 7068daa1..c798b050 100644 --- a/nextflow.config +++ b/nextflow.config @@ -13,21 +13,21 @@ params { input = null // Taxonomy classification options - taxonomy_mmseqs_classification_off = false - taxonomy_mmseqs_save_intermedfiles = false - - taxonomy_mmseqs_databases_localpath = null - taxonomy_mmseqs_databases_id = 'Kalamari' - taxonomy_mmseqs_databases_savetmp = false - - taxonomy_mmseqs_taxonomy_savetmp = false - taxonomy_mmseqs_taxonomy_searchtype = 2 - taxonomy_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' - taxonomy_mmseqs_taxonomy_taxlineage = 1 - taxonomy_mmseqs_taxonomy_sensitivity = '5.0' - taxonomy_mmseqs_taxonomy_orffilters = '2.0' - taxonomy_mmseqs_taxonomy_lcamode = 3 - taxonomy_mmseqs_taxonomy_votemode = 1 + run_taxonomic_classification = false + taxonomic_classification_tool = 'mmseqs2' + + mmseqs_databases_localpath = null + mmseqs_databases_id = 'Kalamari' + mmseqs_databases_savetmp = false + + mmseqs_taxonomy_savetmp = false + mmseqs_taxonomy_searchtype = 2 + mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' + mmseqs_taxonomy_taxlineage = 1 + mmseqs_taxonomy_sensitivity = '5.0' + mmseqs_taxonomy_orffilters = '2.0' + mmseqs_taxonomy_lcamode = 3 + mmseqs_taxonomy_votemode = 1 // Annotation options annotation_tool = 'pyrodigal' diff --git a/nextflow_schema.json b/nextflow_schema.json index 8c2fb209..a0d58dec 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -68,109 +68,110 @@ }, "fa_icon": "fas fa-network-wired" }, - "taxonomy": { - "title": "Taxonomy", + "taxonomic_classification": { + "title": "Taxonomic classification", "type": "object", - "description": "These options influence whether to activate the taxonomic classification of contigs", + "description": "These options influence whether to activate the taxonomic classification of the input nucleotide sequences.", "default": "", - "fa_icon": "fas fa-address-book", "properties": { - "taxonomy_mmseqs_classification_off": { + "run_taxonomic_classification": { "type": "boolean", - "fa_icon": "fas fa-ad", - "description": "Activates the taxonomic classification of input contigs." + "description": "Activates the taxonomic classification of input mucleotide sequences.", + "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by deafult) if the input nucleotide sequences represnet a single known genome or *nf-core/mag* was run beforhand. Turning on this flag relatively decreases the pipleine speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", + "fa_icon": "fas fa-ad" }, - "taxonomy_mmseqs_save_intermedfiles": { - "type": "boolean", - "fa_icon": "fas fa-file-download", - "description": "Save any intermediate files created in the taxonomic classification step.", - "help_text": "This flag saves to the output folder all the databases created to generate the final taxonomic lineages." + "taxonomic_classification_tool": { + "type": "string", + "default": "mmseqs2", + "help_text": "This flag specifies which tool for taxonomic classification should be activated. At the moment only 'MMseqs2' is incorporated in the pipeline.", + "description": "Specifies the tool used for taxonomic classification.", + "fa_icon": "fas fa-check-circle" } - } + }, + "fa_icon": "fas fa-address-book" }, - "taxonomy_mmseqs_databases": { - "title": "Taxonomy: MMseqs databases", + "taxonomic_classification_mmseqs2_databases": { + "title": "Taxonomic classification: MMseqs2 databases", "type": "object", "description": "These parameters influence the database to be used in classifying the taxonomy.", "default": "", "properties": { - "taxonomy_mmseqs_databases_localpath": { - "type": "string", - "description": "Specifiy a path to MMsqes2 formatted database.", + "mmseqs_databases_localpath": { + "description": "Specify a path to MMseqs2-formatted database.", "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", "fa_icon": "fab fa-stackpath" }, - "taxonomy_mmseqs_databases_id": { + "mmseqs_databases_id": { "type": "string", "default": "Kalamari", - "help_text": "Specify the MMseqs2 formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database, however the database chosen must include taxonomic classifications. For example both GTDB, an amico acid database and SILVA, a nucleotide database are both databases provided by MMseqs2 that have taxonomic classifications. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", + "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" }, - "taxonomy_mmseqs_databases_savetmp": { + "mmseqs_databases_savetmp": { "type": "boolean", - "help_text": "This flag saves in the output folder the temporary files created when downloading the database and creating in the mmseqs2 format. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", + "help_text": "This flag saves the temporary files from downloading the database and formatting them in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", "description": "Specify whether the temporary files should be saved.", "fa_icon": "fas fa-file-download" } }, "fa_icon": "far fa-address-card" }, - "taxonomy_mmseqs2_taxonomy": { - "title": "Taxonomy: MMseqs2 taxonomy", + "taxonomic_classification_mmseqs2_taxonomy": { + "title": "Taxonomic classification: MMseqs2 taxonomy", "type": "object", "description": "These parameters influence the taxonomic classification step.", "default": "", "properties": { - "taxonomy_mmseqs_taxonomy_savetmp": { + "mmseqs_taxonomy_savetmp": { "type": "boolean", - "help_text": "This flag saves in the output folder the temporary files created when creating the taxonomy database and final 'tsv' file. Save More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--remove-tmp-files`\".\n", + "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--remove-tmp-files`\".\n", "description": "Specify whether to save the temporary files.", "fa_icon": "fab fa-adversal" }, - "taxonomy_mmseqs_taxonomy_searchtype": { + "mmseqs_taxonomy_searchtype": { "type": "integer", "default": 2, "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--search-type`\".", "description": "Specify the alignment type between database and query.", "fa_icon": "fas fa-align-center" }, - "taxonomy_mmseqs_taxonomy_lcaranks": { + "mmseqs_taxonomy_lcaranks": { "type": "string", "default": "kingdom,phylum,class,order,family,genus,species", - "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final '.tsv' file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-ranks`\".", + "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final `.tsv` file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-ranks`\".", "description": "Specify the taxonomic levels to display in the result table.", "fa_icon": "fas fa-stream" }, - "taxonomy_mmseqs_taxonomy_taxlineage": { + "mmseqs_taxonomy_taxlineage": { "type": "integer", "default": 1, - "help_text": "This flag specifies whether the taxonomic lineage should be included in the output '.tsv' file. The taxonomic lineage is obtained due to the internal module of mmseqs taxonomy that implements the least common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g., k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g., 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", + "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g., k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g., 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", "description": "Specify whether to include or remove the taxonomic lineage.", "fa_icon": "fab fa-audible" }, - "taxonomy_mmseqs_taxonomy_sensitivity": { + "mmseqs_taxonomy_sensitivity": { "type": "string", "default": "5.0", "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g., '1.0' and a a very sensitive search requires e.g., '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, - "taxonomy_mmseqs_taxonomy_orffilters": { + "mmseqs_taxonomy_orffilters": { "type": "string", "default": "2.0", - "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy assigning step, mmseqs2 searches the predicted ORFs against the database provided. This value specifies the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--orf-filter-s`\".", - "description": "Specify the ORF search speed in the prefilter step.", + "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--orf-filter-s`\".", + "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-clock" }, - "taxonomy_mmseqs_taxonomy_lcamode": { + "mmseqs_taxonomy_lcamode": { "type": "integer", "default": 3, - "help_text": "This flag specifies the strategy used for assigning the least common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like evalue and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", + "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like evalue and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", "description": "Specify the mode to assign the taxonomy.", "fa_icon": "fas fa-broom" }, - "taxonomy_mmseqs_taxonomy_votemode": { + "mmseqs_taxonomy_votemode": { "type": "integer", "default": 1, "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--vote-mode`\".", @@ -372,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -393,7 +394,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 1e-6, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -641,7 +642,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0.0, + "default": 0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" @@ -670,7 +671,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1.0, + "default": -1, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -978,7 +979,7 @@ "default": 1000, "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.", "fa_icon": "fas fa-ruler-horizontal", - "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" + "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> \u26a0\ufe0f This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" }, "bgc_antismash_contigminlength": { "type": "integer", @@ -1146,7 +1147,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 0.000000001, + "default": 1e-9, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { @@ -1424,13 +1425,13 @@ "$ref": "#/definitions/screening_type_activation" }, { - "$ref": "#/definitions/taxonomy" + "$ref": "#/definitions/taxonomic_classification" }, { - "$ref": "#/definitions/taxonomy_mmseqs_databases" + "$ref": "#/definitions/taxonomic_classification_mmseqs2_databases" }, { - "$ref": "#/definitions/taxonomy_mmseqs2_taxonomy" + "$ref": "#/definitions/taxonomic_classification_mmseqs2_taxonomy" }, { "$ref": "#/definitions/annotation" diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 844826a4..a770d459 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -9,14 +9,14 @@ include { AMPIR } from '.. include { DRAMP_DOWNLOAD } from '../../modules/local/dramp_download' include { AMPCOMBI } from '../../modules/nf-core/ampcombi/main' include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main' -include { TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' -include { MERGE_TAXONOMY_AMPCOMBI } from '../../modules/local/merge_taxonomy_ampcombi' +include { TABIX_BGZIP as AMP_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { MERGE_TAXONOMY_AMPCOMBI } from '../../modules/local/merge_taxonomy_ampcombi' workflow AMP { take: contigs // tuple val(meta), path(contigs) faa // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) - tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) + tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -106,20 +106,26 @@ workflow AMP { AMPCOMBI( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_ampcombi_input_db ) ch_versions = ch_versions.mix(AMPCOMBI.out.versions) - //AMPCOMBI concatenation - ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', keepHeader:true) + if ( !params.run_taxonomic_classification ) { + ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', storeDir: "${params.outdir}/reports/ampcombi",keepHeader:true) + } else { + ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv',keepHeader:true) + } // MERGE_TAXONOMY - ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() - MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) - ch_versions = ch_versions.mix(MERGE_TAXONOMY_AMPCOMBI.out.versions) + if ( params.run_taxonomic_classification ) { - ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary_taxonomy']) - .combine(MERGE_TAXONOMY_AMPCOMBI.out.tsv) + ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_AMPCOMBI.out.versions) - TABIX_BGZIP(ch_tabix_input) - ch_versions = ch_versions.mix(TABIX_BGZIP.out.versions) + ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary_taxonomy']) + .combine(MERGE_TAXONOMY_AMPCOMBI.out.tsv) + + AMP_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(AMP_TABIX_BGZIP.out.versions) + } emit: versions = ch_versions diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 30bfee64..a8418fa3 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -2,24 +2,25 @@ Run ARG screening tools */ -include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' -include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' -include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' -include { FARGENE } from '../../modules/nf-core/fargene/main' -include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' -include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' -include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' -include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' -include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' -include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' -include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' -include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' +include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' +include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' +include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' +include { FARGENE } from '../../modules/nf-core/fargene/main' +include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' +include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' +include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' +include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' +include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' +include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' workflow ARG { take: - contigs // tuple val(meta), path(contigs) + contigs // tuple val(meta), path(contigs) annotations // output from prokka tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) @@ -148,9 +149,18 @@ workflow ARG { ch_versions = ch_versions.mix(HAMRONIZATION_SUMMARIZE.out.versions) // MERGE_TAXONOMY - ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() - MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) - ch_versions = ch_versions.mix(MERGE_TAXONOMY_HAMRONIZATION.out.versions) + if ( params.run_taxonomic_classification ) { + + ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_HAMRONIZATION.out.versions) + + ch_tabix_input = Channel.of(['id':'hamronization_combined_report']) + .combine(MERGE_TAXONOMY_HAMRONIZATION.out.tsv) + + ARG_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(ARG_TABIX_BGZIP.out.versions) + } emit: versions = ch_versions diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index c0d9a164..0420e09c 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -12,6 +12,7 @@ include { HMMER_HMMSEARCH as BGC_HMMER_HMMSEARCH } from '../../modules/nf-core include { DEEPBGC_DOWNLOAD } from '../../modules/nf-core/deepbgc/download/main' include { DEEPBGC_PIPELINE } from '../../modules/nf-core/deepbgc/pipeline/main' include { COMBGC } from '../../modules/local/combgc' +include { TABIX_BGZIP as BGC_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' include { MERGE_TAXONOMY_COMBGC } from '../../modules/local/merge_taxonomy_combgc' workflow BGC { @@ -187,12 +188,26 @@ workflow BGC { ch_versions = ch_versions.mix(COMBGC.out.versions) // COMBGC concatenation - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true) + if ( !params.run_taxonomic_classification ) { + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true) + } else { + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', keepHeader:true) + } // MERGE_TAXONOMY - ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() - MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) - ch_versions = ch_versions.mix(MERGE_TAXONOMY_COMBGC.out.versions) + if ( params.run_taxonomic_classification ) { + + ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) + ch_versions = ch_versions.mix(MERGE_TAXONOMY_COMBGC.out.versions) + + ch_tabix_input = Channel.of(['id':'combgc_complete_summary_taxonomy']) + .combine(MERGE_TAXONOMY_COMBGC.out.tsv) + + BGC_TABIX_BGZIP(ch_tabix_input) + ch_versions = ch_versions.mix(BGC_TABIX_BGZIP.out.versions) + + } emit: versions = ch_versions diff --git a/subworkflows/local/taxa.nf b/subworkflows/local/taxa.nf new file mode 100644 index 00000000..5a5f94c2 --- /dev/null +++ b/subworkflows/local/taxa.nf @@ -0,0 +1,55 @@ +/* + TAXONOMIC CLASSIFICATION +*/ + +include { MMSEQS_CREATEDB } from '../../modules/nf-core/mmseqs/createdb/main' +include { MMSEQS_DATABASES } from '../../modules/nf-core/mmseqs/databases/main' +include { MMSEQS_TAXONOMY } from '../../modules/nf-core/mmseqs/taxonomy/main' +include { MMSEQS_CREATETSV } from '../../modules/nf-core/mmseqs/createtsv/main' + +workflow TAXA { + take: + contigs // tuple val(meta), path(contigs) + + main: + ch_versions = Channel.empty() + ch_mmseqs_db = Channel.empty() + ch_taxonomy_querydb = Channel.empty() + ch_taxonomy_querydb_taxdb = Channel.empty() + ch_taxonomy_tsv = Channel.empty() + + if ( params.taxonomic_classification_tool == 'mmseqs2') { + + // Download the ref db if not supplied by user + // MMSEQS_DATABASE + if ( params.mmseqs_databases_localpath != null ) { + ch_mmseqs_db = Channel + .fromPath( params.mmseqs_databases_localpath ) + .first() + } else { + MMSEQS_DATABASES ( params.mmseqs_databases_id ) + ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) + ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) + } + + // Create db for query contigs, assign taxonomy and convert to table format + // MMSEQS_CREATEDB + MMSEQS_CREATEDB ( contigs ) + ch_versions = ch_versions.mix(MMSEQS_CREATEDB.out.versions) + ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db + + // MMSEQS_TAXONOMY + MMSEQS_TAXONOMY ( ch_taxonomy_querydb, ch_mmseqs_db ) + ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) + ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy + + // MMSEQS_CREATETSV + MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) + ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) + ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv + } + + emit: + versions = ch_versions + sample_taxonomy = ch_taxonomy_tsv //channel: [ val(meta), tsv ] + } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 6b0cf853..538a57c0 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -29,9 +29,10 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // -include { AMP } from '../subworkflows/local/amp' -include { ARG } from '../subworkflows/local/arg' -include { BGC } from '../subworkflows/local/bgc' +include { AMP } from '../subworkflows/local/amp' +include { ARG } from '../subworkflows/local/arg' +include { BGC } from '../subworkflows/local/bgc' +include { TAXA } from '../subworkflows/local/taxa' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -57,10 +58,6 @@ include { PRODIGAL as PRODIGAL_GBK } from '../modules/nf-core/prodigal/mai include { PYRODIGAL } from '../modules/nf-core/pyrodigal/main' include { BAKTA_BAKTADBDOWNLOAD } from '../modules/nf-core/bakta/baktadbdownload/main' include { BAKTA_BAKTA } from '../modules/nf-core/bakta/bakta/main' -include { MMSEQS_CREATEDB } from '../modules/nf-core/mmseqs/createdb/main' -include { MMSEQS_DATABASES } from '../modules/nf-core/mmseqs/databases/main' -include { MMSEQS_TAXONOMY } from '../modules/nf-core/mmseqs/taxonomy/main' -include { MMSEQS_CREATETSV } from '../modules/nf-core/mmseqs/createtsv/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -111,42 +108,21 @@ workflow FUNCSCAN { /* TAXONOMIC CLASSIFICATION */ - // The final subworkflow reports need taxonomic classification - // This can be either on NT or AA level depending on annotation - // NOTE: (AA tax. classification will be added only when its PR is merged - NOW - only on NT) - if ( params.taxonomy_mmseqs_classification_off == false ) { - - // Download the ref db if not supplied by user - if ( params.taxonomy_mmseqs_databases_localpath != null ) { - ch_mmseqs_db = Channel - .fromPath( params.taxonomy_mmseqs_databases_localpath ) - .first() - } else { - MMSEQS_DATABASES ( params.taxonomy_mmseqs_databases_id ) - ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) - ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) - } - - // Create db for query contigs, assign taxonomy and convert to table format - MMSEQS_CREATEDB ( ch_prepped_input ) - ch_versions = ch_versions.mix(MMSEQS_CREATEDB.out.versions) - ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db - MMSEQS_TAXONOMY ( ch_taxonomy_querydb, ch_mmseqs_db ) - ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) - ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy - // MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) - MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) - ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) - ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv - - } else { + // The final subworkflow reports need taxonomic classification. + // This can be either on NT or AA level depending on annotation. + // TODO: Only NT at the moment. AA tax. classification will be added only when its PR is merged. + if ( params.run_taxonomic_classification ) { + TAXA ( ch_prepped_input ) + ch_versions = ch_versions.mix(TAXA.out.versions) + ch_taxonomy_tsv = TAXA.out.sample_taxonomy - ch_mmseqs_db = Channel.empty() - ch_taxonomy_querydb = Channel.empty() - ch_taxonomy_querydb_taxdb = Channel.empty() - ch_taxonomy_tsv = Channel.empty() + } else { + ch_mmseqs_db = Channel.empty() + ch_taxonomy_querydb = Channel.empty() + ch_taxonomy_querydb_taxdb = Channel.empty() + ch_taxonomy_tsv = Channel.empty() } /* @@ -227,7 +203,7 @@ workflow FUNCSCAN { /* AMPs */ - if ( params.run_amp_screening ) { + if ( params.run_amp_screening && !params.run_taxonomic_classification ) { AMP ( ch_prepped_input, ch_annotation_faa @@ -235,13 +211,26 @@ workflow FUNCSCAN { meta, file -> if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() + }, ch_taxonomy_tsv + ) + ch_versions = ch_versions.mix(AMP.out.versions) + } else if ( params.run_amp_screening && params.run_taxonomic_classification ) { + AMP ( + ch_prepped_input, + ch_annotation_faa + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + !file.isEmpty() + }, + ch_taxonomy_tsv .filter { meta, file -> if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() - } + } ) ch_versions = ch_versions.mix(AMP.out.versions) } @@ -249,17 +238,38 @@ workflow FUNCSCAN { /* ARGs */ - if ( params.run_arg_screening ) { + if ( params.run_arg_screening && !params.run_taxonomic_classification ) { if (params.arg_skip_deeparg) { - ARG ( ch_prepped_input, + ARG ( + ch_prepped_input, + [], + ch_taxonomy_tsv + ) + } else { + ARG ( + ch_prepped_input, + ch_annotation_faa + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + !file.isEmpty() + }, + ch_taxonomy_tsv + ) + } + ch_versions = ch_versions.mix(ARG.out.versions) + } else if ( params.run_arg_screening && params.run_taxonomic_classification ) { + if (params.arg_skip_deeparg) { + ARG ( + ch_prepped_input, [], ch_taxonomy_tsv .filter { meta, file -> if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() - } - ) + } + ) } else { ARG ( ch_prepped_input, @@ -283,7 +293,7 @@ workflow FUNCSCAN { /* BGCs */ - if ( params.run_bgc_screening ) { + if ( params.run_bgc_screening && !params.run_taxonomic_classification ) { BGC ( ch_prepped_input, ch_annotation_gff @@ -305,7 +315,31 @@ workflow FUNCSCAN { !file.isEmpty() }, ch_taxonomy_tsv + ) + ch_versions = ch_versions.mix(BGC.out.versions) + } else if ( params.run_bgc_screening && params.run_taxonomic_classification ) { + BGC ( + ch_prepped_input, + ch_annotation_gff + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") + !file.isEmpty() + }, + ch_annotation_faa + .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + !file.isEmpty() + }, + ch_annotation_gbk .filter { + meta, file -> + if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") + !file.isEmpty() + }, + ch_taxonomy_tsv + .filter { meta, file -> if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() @@ -313,6 +347,7 @@ workflow FUNCSCAN { ) ch_versions = ch_versions.mix(BGC.out.versions) } + // // Collate and save software versions // From 265e1c65644b4de32a6e8886468606185c12f7ed Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sat, 23 Mar 2024 12:56:10 +0100 Subject: [PATCH 089/341] lint taxa.nf --- subworkflows/local/taxa.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/taxa.nf b/subworkflows/local/taxa.nf index 5a5f94c2..d35e0e92 100644 --- a/subworkflows/local/taxa.nf +++ b/subworkflows/local/taxa.nf @@ -52,4 +52,4 @@ workflow TAXA { emit: versions = ch_versions sample_taxonomy = ch_taxonomy_tsv //channel: [ val(meta), tsv ] - } +} From 2bd8d56e119ee4a1c8c6a9a8c4b22f24d3f706e7 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Sat, 23 Mar 2024 13:14:00 +0100 Subject: [PATCH 090/341] add test_taxonomy in nextflow.config --- nextflow.config | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/nextflow.config b/nextflow.config index c798b050..6ac9c0a9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -339,11 +339,12 @@ profiles { executor.cpus = 4 executor.memory = 8.GB } - test { includeConfig 'conf/test.config' } - test_bgc { includeConfig 'conf/test_bgc.config' } - test_full { includeConfig 'conf/test_full.config' } - test_deeparg { includeConfig 'conf/test_deeparg.config' } - test_nothing { includeConfig 'conf/test_nothing.config' } + test { includeConfig 'conf/test.config' } + test_bgc { includeConfig 'conf/test_bgc.config' } + test_taxonomy { includeConfig 'conf/test_taxonomy.config' } + test_full { includeConfig 'conf/test_full.config' } + test_deeparg { includeConfig 'conf/test_deeparg.config' } + test_nothing { includeConfig 'conf/test_nothing.config' } } // Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile From 19119c9b23ad87c70b47bc4a4c69b6bbb1698822 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 25 Mar 2024 13:49:43 +0100 Subject: [PATCH 091/341] add James suggestions --- conf/test_nothing.config | 2 +- docs/output.md | 12 ++++++++---- docs/usage.md | 18 +++++++++++++++--- subworkflows/local/amp.nf | 4 ++-- subworkflows/local/{taxa.nf => taxa_class.nf} | 2 +- workflows/funcscan.nf | 14 +++++++------- 6 files changed, 34 insertions(+), 18 deletions(-) rename subworkflows/local/{taxa.nf => taxa_class.nf} (98%) diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 2509be4a..34fdd49a 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -18,7 +18,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '9.GB' + max_memory = '8.GB' max_time = '6.h' // Input data diff --git a/docs/output.md b/docs/output.md index 83d58ec2..527e5604 100644 --- a/docs/output.md +++ b/docs/output.md @@ -10,7 +10,7 @@ The output of nf-core/funcscan provides reports for each of the functional group As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `taxonomy_mmseqs_save_intermedfiles` flag was set. -Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/downloads/` if the `--save_databases` flag was set. +Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_databases` flag was set. Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. @@ -106,14 +106,18 @@ Output Summaries: - `taxonomic_classification/mmseqs2_createtsv/` - `/`: - - `*.tsv`: tab seperated table containing the taxonomic lineage of every contig when available. -- `reports//_complete_summary_taxonomy.tsv.gz`: tab seperated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `run_taxonomic_classification` is called. + - `*.tsv`: tab separated table containing the taxonomic lineage of every contig only when available in the database. When a contig cannot be classified according to the database, it is assigned in the 'lineage' column as 'no ranK | unclassified'. +- `reports//_complete_summary_taxonomy.tsv.gz`: tab separated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `run_taxonomic_classification` is called. [MMseqs2](https://github.com/soedinglab/MMseqs2) classifies the taxonomic lineage of contigs based on the last common ancestor. The inferred taxonomic lineages are included in the final workflow summaries to annotate the potential source bacteria of the identified AMPs, ARGs, and/or BGCs. +### Annotation tools + [Pyrodigal](#pyrodigal), [Prodigal](#prodigal), [Prokka](#prokka), [Bakta](#bakta) +### Annotation tools + #### Prodigal
    @@ -420,7 +424,7 @@ Output Summaries: Output files - `ampcombi/` - - `ampcombi_complete_summary.tsv`: tab seperated table containing the concatenated results from the ampcombi summary tables. This is the output given when the taxonomic classification is not activated, i.e., pipeline default. + - `ampcombi_complete_summary.tsv`: tab separated table containing the concatenated results from the ampcombi summary tables. This is the output given when the taxonomic classification is not activated, i.e., pipeline default. - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. - `ampcombi.log`: a log file generated by ampcombi - `/*_ampcombi.csv`: summarised output in csv for each sample diff --git a/docs/usage.md b/docs/usage.md index 7f364405..eb204e89 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -6,7 +6,7 @@ ## Introduction -nf-core/funcscan is a pipeline for efficient and parallelised screening of long nucleotide sequences such as contigs for antimicrobial peptide genes, antimicrobial resistance genes, and biosynthetic gene clusters. It further identifies their taxonomic orgin. +nf-core/funcscan is a pipeline for efficient and parallelised screening of long nucleotide sequences such as contigs for antimicrobial peptide genes, antimicrobial resistance genes, and biosynthetic gene clusters. It can additionally identify the taxonomic origin of the sequences. ## Running the pipeline @@ -18,7 +18,7 @@ nextflow run nf-core/funcscan --input samplesheet.csv --outdir -profile This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. -To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic classification (currently done with [MMseqs2](https://github.com/soedinglab/MMseqs2)), switch them on by adding the respective flag(s) to the command: +To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic classification, switch them on by adding the respective flag(s) to the command: - `--run_amp_screening` - `--run_arg_screening` @@ -69,10 +69,22 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p > ⚠️ We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. -## Notes on screening tools +## Notes on screening tools and taxonomic classification The implementation of some tools in the pipeline may have some particular behaviours that you should be aware of before you run the pipeline. +### MMseqs2 + +MMseqs2 is currently the only taxonomic classification tool used in the pipeline to assign a taxonomic lineage to the input contigs. The database used to assign the taxonomic lineage can either be: + - a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. + ``` + mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' + ``` + - an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses 'Kalamari' and runs an aminoacid based alignment. + ``` + mmseqs_databases_id 'Kalamari' + ``` + ### antiSMASH antiSMASH has a minimum contig parameter, in which only contigs of a certain length (or longer) will be screened. In cases where no hits are found in these, the tool ends successfully without hits. However if no contigs in an input file reach that minimum threshold, the tool will end with a 'failure' code, and cause the pipeline to crash. diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index a770d459..04b6f88d 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -9,7 +9,7 @@ include { AMPIR } from '.. include { DRAMP_DOWNLOAD } from '../../modules/local/dramp_download' include { AMPCOMBI } from '../../modules/nf-core/ampcombi/main' include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main' -include { TABIX_BGZIP as AMP_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' +include { TABIX_BGZIP as AMP_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' include { MERGE_TAXONOMY_AMPCOMBI } from '../../modules/local/merge_taxonomy_ampcombi' workflow AMP { @@ -110,7 +110,7 @@ workflow AMP { if ( !params.run_taxonomic_classification ) { ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', storeDir: "${params.outdir}/reports/ampcombi",keepHeader:true) } else { - ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv',keepHeader:true) + ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', keepHeader:true) } // MERGE_TAXONOMY diff --git a/subworkflows/local/taxa.nf b/subworkflows/local/taxa_class.nf similarity index 98% rename from subworkflows/local/taxa.nf rename to subworkflows/local/taxa_class.nf index d35e0e92..86385668 100644 --- a/subworkflows/local/taxa.nf +++ b/subworkflows/local/taxa_class.nf @@ -7,7 +7,7 @@ include { MMSEQS_DATABASES } from '../../modules/nf-core/mmseqs/databases/main' include { MMSEQS_TAXONOMY } from '../../modules/nf-core/mmseqs/taxonomy/main' include { MMSEQS_CREATETSV } from '../../modules/nf-core/mmseqs/createtsv/main' -workflow TAXA { +workflow TAXA_CLASS { take: contigs // tuple val(meta), path(contigs) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 538a57c0..089b15ee 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -29,10 +29,10 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // -include { AMP } from '../subworkflows/local/amp' -include { ARG } from '../subworkflows/local/arg' -include { BGC } from '../subworkflows/local/bgc' -include { TAXA } from '../subworkflows/local/taxa' +include { AMP } from '../subworkflows/local/amp' +include { ARG } from '../subworkflows/local/arg' +include { BGC } from '../subworkflows/local/bgc' +include { TAXA_CLASS } from '../subworkflows/local/taxa_class' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -113,9 +113,9 @@ workflow FUNCSCAN { // This can be either on NT or AA level depending on annotation. // TODO: Only NT at the moment. AA tax. classification will be added only when its PR is merged. if ( params.run_taxonomic_classification ) { - TAXA ( ch_prepped_input ) - ch_versions = ch_versions.mix(TAXA.out.versions) - ch_taxonomy_tsv = TAXA.out.sample_taxonomy + TAXA_CLASS ( ch_prepped_input ) + ch_versions = ch_versions.mix(TAXA_CLASS.out.versions) + ch_taxonomy_tsv = TAXA_CLASS.out.sample_taxonomy } else { From d0152521c30901e98cf3a3cfb87c765396018698 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 25 Mar 2024 13:54:55 +0100 Subject: [PATCH 092/341] prettier run --- docs/usage.md | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index eb204e89..0c4884c0 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -76,14 +76,18 @@ The implementation of some tools in the pipeline may have some particular behavi ### MMseqs2 MMseqs2 is currently the only taxonomic classification tool used in the pipeline to assign a taxonomic lineage to the input contigs. The database used to assign the taxonomic lineage can either be: - - a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. - ``` - mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' - ``` - - an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses 'Kalamari' and runs an aminoacid based alignment. - ``` - mmseqs_databases_id 'Kalamari' - ``` + +- a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. + +``` +mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' +``` + +- an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses 'Kalamari' and runs an aminoacid based alignment. + +``` +mmseqs_databases_id 'Kalamari' +``` ### antiSMASH From 023ae454c2d11b5e06bcb099ae4e17cdba6aeb70 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 26 Mar 2024 13:43:33 +0100 Subject: [PATCH 093/341] Update all new modules, update (sub)workflow logic accordingly --- conf/modules.config | 5 +- modules.json | 37 +- .../nf-core/amrfinderplus/run/environment.yml | 2 +- modules/nf-core/amrfinderplus/run/main.nf | 21 +- .../amrfinderplus/run/tests/main.nf.test | 69 +++ .../amrfinderplus/run/tests/main.nf.test.snap | 108 +++++ .../nf-core/amrfinderplus/run/tests/tags.yml | 2 + .../amrfinderplus/update/environment.yml | 2 +- modules/nf-core/amrfinderplus/update/main.nf | 16 +- .../amrfinderplus/update/tests/main.nf.test | 51 +++ .../update/tests/main.nf.test.snap | 38 ++ .../amrfinderplus/update/tests/tags.yml | 2 + .../antismash/antismashlite/environment.yml | 2 +- .../nf-core/antismash/antismashlite/main.nf | 36 +- .../nf-core/antismash/antismashlite/meta.yml | 2 +- .../antismashlite/tests/main.nf.test | 126 ++++++ .../antismashlite/tests/main.nf.test.snap | 301 +++++++++++++ .../antismash/antismashlite/tests/tags.yml | 2 + .../environment.yml | 2 +- .../antismashlitedownloaddatabases/main.nf | 15 +- .../tests/main.nf.test | 98 ++++ .../tests/main.nf.test.snap | 62 +++ .../tests/tags.yml | 2 + modules/nf-core/bakta/bakta/environment.yml | 2 +- modules/nf-core/bakta/bakta/main.nf | 4 +- .../nf-core/bakta/bakta/tests/main.nf.test | 83 ++++ .../bakta/bakta/tests/main.nf.test.snap | 191 ++++++++ .../nf-core/bakta/bakta/tests/nextflow.config | 11 + modules/nf-core/bakta/bakta/tests/tags.yml | 2 + .../bakta/baktadbdownload/environment.yml | 2 +- modules/nf-core/bakta/baktadbdownload/main.nf | 4 +- .../bakta/baktadbdownload/tests/main.nf.test | 55 +++ .../baktadbdownload/tests/main.nf.test.snap | 29 ++ .../baktadbdownload/tests/nextflow.config | 7 + .../bakta/baktadbdownload/tests/tags.yml | 2 + modules/nf-core/gecco/run/environment.yml | 2 +- modules/nf-core/gecco/run/main.nf | 18 +- modules/nf-core/gecco/run/meta.yml | 2 +- modules/nf-core/gecco/run/tests/main.nf.test | 68 +++ .../nf-core/gecco/run/tests/main.nf.test.snap | 130 ++++++ modules/nf-core/gecco/run/tests/tags.yml | 2 + .../hamronization/abricate/environment.yml | 2 +- .../nf-core/hamronization/abricate/main.nf | 14 +- .../nf-core/hamronization/abricate/meta.yml | 8 +- .../hamronization/abricate/tests/main.nf.test | 55 +++ .../abricate/tests/main.nf.test.snap | 80 ++++ .../hamronization/abricate/tests/tags.yml | 2 + .../amrfinderplus/environment.yml | 2 +- .../hamronization/amrfinderplus/main.nf | 15 +- .../hamronization/amrfinderplus/meta.yml | 8 +- .../amrfinderplus/tests/main.nf.test | 64 +++ .../amrfinderplus/tests/main.nf.test.snap | 84 ++++ .../amrfinderplus/tests/tags.yml | 2 + .../hamronization/deeparg/environment.yml | 2 +- modules/nf-core/hamronization/deeparg/main.nf | 15 +- .../nf-core/hamronization/deeparg/meta.yml | 6 +- .../hamronization/deeparg/tests/main.nf.test | 64 +++ .../deeparg/tests/main.nf.test.snap | 84 ++++ .../hamronization/deeparg/tests/tags.yml | 2 + .../hamronization/fargene/environment.yml | 2 +- modules/nf-core/hamronization/fargene/main.nf | 15 +- .../nf-core/hamronization/fargene/meta.yml | 8 +- .../hamronization/fargene/tests/main.nf.test | 82 ++++ .../fargene/tests/main.nf.test.snap | 53 +++ .../hamronization/fargene/tests/tags.yml | 2 + .../nf-core/hamronization/rgi/environment.yml | 2 +- modules/nf-core/hamronization/rgi/main.nf | 15 +- modules/nf-core/hamronization/rgi/meta.yml | 8 +- .../hamronization/rgi/tests/main.nf.test | 98 ++++ .../hamronization/rgi/tests/main.nf.test.snap | 84 ++++ .../nf-core/hamronization/rgi/tests/tags.yml | 2 + .../hamronization/summarize/environment.yml | 2 +- .../nf-core/hamronization/summarize/main.nf | 15 +- .../nf-core/hamronization/summarize/meta.yml | 2 +- .../summarize/tests/main.nf.test | 106 +++++ .../summarize/tests/main.nf.test.snap | 72 +++ .../hamronization/summarize/tests/tags.yml | 2 + .../rgi/cardannotation/environment.yml | 7 + modules/nf-core/rgi/cardannotation/main.nf | 61 +++ modules/nf-core/rgi/cardannotation/meta.yml | 42 ++ .../rgi/cardannotation/tests/main.nf.test | 66 +++ .../cardannotation/tests/main.nf.test.snap | 118 +++++ .../nf-core/rgi/cardannotation/tests/tags.yml | 2 + modules/nf-core/rgi/main/environment.yml | 2 +- modules/nf-core/rgi/main/main.nf | 64 ++- modules/nf-core/rgi/main/meta.yml | 13 +- modules/nf-core/rgi/main/tests/main.nf.test | 94 ++++ .../nf-core/rgi/main/tests/main.nf.test.snap | 143 ++++++ modules/nf-core/rgi/main/tests/tags.yml | 2 + modules/nf-core/tabix/bgzip/environment.yml | 1 + modules/nf-core/tabix/bgzip/main.nf | 7 +- .../tabix/bgzip/tests/bgzip_compress.config | 5 + .../nf-core/tabix/bgzip/tests/main.nf.test | 111 +++++ .../tabix/bgzip/tests/main.nf.test.snap | 186 ++++++++ modules/nf-core/tabix/bgzip/tests/tags.yml | 2 + .../nf-core/tabix/bgzip/tests/vcf_none.config | 5 + modules/nf-core/untar/tests/main.nf.test | 47 ++ modules/nf-core/untar/tests/main.nf.test.snap | 42 ++ modules/nf-core/untar/tests/tags.yml | 2 + nextflow.config | 344 +++++++------- nextflow.config_old | 425 ++++++++++++++++++ nextflow_schema.json | 26 +- subworkflows/local/amp.nf | 50 +-- subworkflows/local/arg.nf | 59 +-- subworkflows/local/bgc.nf | 34 +- workflows/funcscan.nf | 89 ++-- 106 files changed, 4350 insertions(+), 393 deletions(-) create mode 100644 modules/nf-core/amrfinderplus/run/tests/main.nf.test create mode 100644 modules/nf-core/amrfinderplus/run/tests/main.nf.test.snap create mode 100644 modules/nf-core/amrfinderplus/run/tests/tags.yml create mode 100644 modules/nf-core/amrfinderplus/update/tests/main.nf.test create mode 100644 modules/nf-core/amrfinderplus/update/tests/main.nf.test.snap create mode 100644 modules/nf-core/amrfinderplus/update/tests/tags.yml create mode 100644 modules/nf-core/antismash/antismashlite/tests/main.nf.test create mode 100644 modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap create mode 100644 modules/nf-core/antismash/antismashlite/tests/tags.yml create mode 100644 modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test create mode 100644 modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap create mode 100644 modules/nf-core/antismash/antismashlitedownloaddatabases/tests/tags.yml create mode 100644 modules/nf-core/bakta/bakta/tests/main.nf.test create mode 100644 modules/nf-core/bakta/bakta/tests/main.nf.test.snap create mode 100644 modules/nf-core/bakta/bakta/tests/nextflow.config create mode 100644 modules/nf-core/bakta/bakta/tests/tags.yml create mode 100644 modules/nf-core/bakta/baktadbdownload/tests/main.nf.test create mode 100644 modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap create mode 100644 modules/nf-core/bakta/baktadbdownload/tests/nextflow.config create mode 100644 modules/nf-core/bakta/baktadbdownload/tests/tags.yml create mode 100644 modules/nf-core/gecco/run/tests/main.nf.test create mode 100644 modules/nf-core/gecco/run/tests/main.nf.test.snap create mode 100644 modules/nf-core/gecco/run/tests/tags.yml create mode 100644 modules/nf-core/hamronization/abricate/tests/main.nf.test create mode 100644 modules/nf-core/hamronization/abricate/tests/main.nf.test.snap create mode 100644 modules/nf-core/hamronization/abricate/tests/tags.yml create mode 100644 modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test create mode 100644 modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test.snap create mode 100644 modules/nf-core/hamronization/amrfinderplus/tests/tags.yml create mode 100644 modules/nf-core/hamronization/deeparg/tests/main.nf.test create mode 100644 modules/nf-core/hamronization/deeparg/tests/main.nf.test.snap create mode 100644 modules/nf-core/hamronization/deeparg/tests/tags.yml create mode 100644 modules/nf-core/hamronization/fargene/tests/main.nf.test create mode 100644 modules/nf-core/hamronization/fargene/tests/main.nf.test.snap create mode 100644 modules/nf-core/hamronization/fargene/tests/tags.yml create mode 100644 modules/nf-core/hamronization/rgi/tests/main.nf.test create mode 100644 modules/nf-core/hamronization/rgi/tests/main.nf.test.snap create mode 100644 modules/nf-core/hamronization/rgi/tests/tags.yml create mode 100644 modules/nf-core/hamronization/summarize/tests/main.nf.test create mode 100644 modules/nf-core/hamronization/summarize/tests/main.nf.test.snap create mode 100644 modules/nf-core/hamronization/summarize/tests/tags.yml create mode 100644 modules/nf-core/rgi/cardannotation/environment.yml create mode 100644 modules/nf-core/rgi/cardannotation/main.nf create mode 100644 modules/nf-core/rgi/cardannotation/meta.yml create mode 100644 modules/nf-core/rgi/cardannotation/tests/main.nf.test create mode 100644 modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap create mode 100644 modules/nf-core/rgi/cardannotation/tests/tags.yml create mode 100644 modules/nf-core/rgi/main/tests/main.nf.test create mode 100644 modules/nf-core/rgi/main/tests/main.nf.test.snap create mode 100644 modules/nf-core/rgi/main/tests/tags.yml create mode 100644 modules/nf-core/tabix/bgzip/tests/bgzip_compress.config create mode 100644 modules/nf-core/tabix/bgzip/tests/main.nf.test create mode 100644 modules/nf-core/tabix/bgzip/tests/main.nf.test.snap create mode 100644 modules/nf-core/tabix/bgzip/tests/tags.yml create mode 100644 modules/nf-core/tabix/bgzip/tests/vcf_none.config create mode 100644 modules/nf-core/untar/tests/main.nf.test create mode 100644 modules/nf-core/untar/tests/main.nf.test.snap create mode 100644 modules/nf-core/untar/tests/tags.yml create mode 100644 nextflow.config_old diff --git a/conf/modules.config b/conf/modules.config index 42e91ca0..281c49f1 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -275,12 +275,13 @@ process { enabled: params.arg_rgi_savetmpfiles ] ] - ext.args = [ + ext.args2 = [ "--alignment_tool ${params.arg_rgi_alignmenttool}", "--data ${params.arg_rgi_data}", params.arg_rgi_includeloose ? '--include_loose' : '', - params.arg_rgi_excludenudge ? '--exclude_nudge' : '', + params.arg_rgi_includenudge ? '--include_nudge' : '', params.arg_rgi_lowquality ? '--low_quality' : '' + params.arg_rgi_split_prodigal_jobs ? '--split_prodigal_jobs' : '' ].join(' ').trim() } diff --git a/modules.json b/modules.json index 70e18e4c..8645fe24 100644 --- a/modules.json +++ b/modules.json @@ -27,32 +27,32 @@ }, "amrfinderplus/run": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "1c78323903f07d62bb57686914b567fb2018b1e4", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "6c7bac5e7c4c00c43803df47e7db5d0c344b7ac4", "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", - "git_sha": "bacae7f0c22948c6e34fa001be4481985851282f", + "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", - "git_sha": "bacae7f0c22948c6e34fa001be4481985851282f", + "git_sha": "7c06e6820fa3918bc28a040e794f8a2b39fabadb", "installed_by": ["modules"] }, "bioawk": { @@ -88,7 +88,7 @@ }, "gecco/run": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "f6867fb2512d9a6c276af0c50d59fab6df46d7dd", "installed_by": ["modules"] }, "gunzip": { @@ -98,32 +98,32 @@ }, "hamronization/abricate": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "be5430a0d9dc63f71d5140ea2a3489b439d0bcad", "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "483e4838a2a009e826ea14da0dfc6bcaccef5ad1", "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", "installed_by": ["modules"] }, "hmmer/hmmsearch": { @@ -156,19 +156,24 @@ "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", "installed_by": ["modules"] }, + "rgi/cardannotation": { + "branch": "master", + "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", + "installed_by": ["modules"] + }, "rgi/main": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "09d3c8c29b31a2dfd610305b10550f0e1dbcd4a9", "installed_by": ["modules"] }, "untar": { "branch": "master", - "git_sha": "e719354ba77df0a1bd310836aa2039b45c29d620", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["modules"] } } diff --git a/modules/nf-core/amrfinderplus/run/environment.yml b/modules/nf-core/amrfinderplus/run/environment.yml index b5e3b4fc..214f44f4 100644 --- a/modules/nf-core/amrfinderplus/run/environment.yml +++ b/modules/nf-core/amrfinderplus/run/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::ncbi-amrfinderplus=3.11.18 + - bioconda::ncbi-amrfinderplus=3.12.8 diff --git a/modules/nf-core/amrfinderplus/run/main.nf b/modules/nf-core/amrfinderplus/run/main.nf index 1fa2c432..937a85fd 100644 --- a/modules/nf-core/amrfinderplus/run/main.nf +++ b/modules/nf-core/amrfinderplus/run/main.nf @@ -4,8 +4,8 @@ process AMRFINDERPLUS_RUN { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ncbi-amrfinderplus:3.11.18--h283d18e_0': - 'biocontainers/ncbi-amrfinderplus:3.11.18--h283d18e_0' }" + 'https://depot.galaxyproject.org/singularity/ncbi-amrfinderplus:3.12.8--h283d18e_0': + 'biocontainers/ncbi-amrfinderplus:3.12.8--h283d18e_0' }" input: tuple val(meta), path(fasta) @@ -43,7 +43,7 @@ process AMRFINDERPLUS_RUN { mkdir amrfinderdb tar xzvf $db -C amrfinderdb else - mv $db amrfinderdb + cp $db amrfinderdb fi amrfinder \\ @@ -62,4 +62,19 @@ process AMRFINDERPLUS_RUN { amrfinderplus-database: \$(echo \$(echo \$(amrfinder --database amrfinderdb --database_version 2> stdout) | rev | cut -f 1 -d ' ' | rev)) END_VERSIONS """ + + stub: + prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.tsv + + VER=\$(amrfinder --version) + DBVER=stub_version + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + amrfinderplus: \$(amrfinder --version) + amrfinderplus-database: stub_version + END_VERSIONS + """ } diff --git a/modules/nf-core/amrfinderplus/run/tests/main.nf.test b/modules/nf-core/amrfinderplus/run/tests/main.nf.test new file mode 100644 index 00000000..8103bb0f --- /dev/null +++ b/modules/nf-core/amrfinderplus/run/tests/main.nf.test @@ -0,0 +1,69 @@ +nextflow_process { + + name "Test Process AMRFINDERPLUS_RUN" + script "../main.nf" + process "AMRFINDERPLUS_RUN" + + tag "modules" + tag "modules_nfcore" + tag "amrfinderplus" + tag "amrfinderplus/run" + tag "amrfinderplus/update" + + setup { + + run("AMRFINDERPLUS_UPDATE") { + script "modules/nf-core/amrfinderplus/update/main.nf" + process { + """ + """ + } + } + } + + test("amrfinderplus/run - haemophilus_influenzae - genome_fna_gz") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/haemophilus_influenzae/genome/genome.fna.gz', checkIfExists: true) + ] + input[1] = AMRFINDERPLUS_UPDATE.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("amrfinderplus/run - haemophilus_influenzae - genome_fna_gz - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/haemophilus_influenzae/genome/genome.fna.gz', checkIfExists: true) + ] + input[1] = AMRFINDERPLUS_UPDATE.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/amrfinderplus/run/tests/main.nf.test.snap b/modules/nf-core/amrfinderplus/run/tests/main.nf.test.snap new file mode 100644 index 00000000..f1e37cd3 --- /dev/null +++ b/modules/nf-core/amrfinderplus/run/tests/main.nf.test.snap @@ -0,0 +1,108 @@ +{ + "amrfinderplus/run - haemophilus_influenzae - genome_fna_gz - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,38c4420b00b74ca78268341754d6d26f" + ], + "3": [ + "3.12.8" + ], + "4": [ + "stub_version" + ], + "db_version": [ + "stub_version" + ], + "mutation_report": [ + + ], + "report": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tool_version": [ + "3.12.8" + ], + "versions": [ + "versions.yml:md5,38c4420b00b74ca78268341754d6d26f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-27T19:17:59.662186954" + }, + "amrfinderplus/run - haemophilus_influenzae - genome_fna_gz": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ] + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,1cdc90746febb496e06e63dd936aca9b" + ], + "3": [ + "3.12.8" + ], + "4": [ + "2024-01-31.1" + ], + "db_version": [ + "2024-01-31.1" + ], + "mutation_report": [ + + ], + "report": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ] + ], + "tool_version": [ + "3.12.8" + ], + "versions": [ + "versions.yml:md5,1cdc90746febb496e06e63dd936aca9b" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-27T19:17:49.927168241" + } +} \ No newline at end of file diff --git a/modules/nf-core/amrfinderplus/run/tests/tags.yml b/modules/nf-core/amrfinderplus/run/tests/tags.yml new file mode 100644 index 00000000..3a5a84a4 --- /dev/null +++ b/modules/nf-core/amrfinderplus/run/tests/tags.yml @@ -0,0 +1,2 @@ +amrfinderplus/run: + - "modules/nf-core/amrfinderplus/run/**" diff --git a/modules/nf-core/amrfinderplus/update/environment.yml b/modules/nf-core/amrfinderplus/update/environment.yml index 37001845..d08f0725 100644 --- a/modules/nf-core/amrfinderplus/update/environment.yml +++ b/modules/nf-core/amrfinderplus/update/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::ncbi-amrfinderplus=3.11.18 + - bioconda::ncbi-amrfinderplus=3.12.8 diff --git a/modules/nf-core/amrfinderplus/update/main.nf b/modules/nf-core/amrfinderplus/update/main.nf index 944d9e5b..619a2a34 100644 --- a/modules/nf-core/amrfinderplus/update/main.nf +++ b/modules/nf-core/amrfinderplus/update/main.nf @@ -4,8 +4,8 @@ process AMRFINDERPLUS_UPDATE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ncbi-amrfinderplus:3.11.18--h283d18e_0': - 'biocontainers/ncbi-amrfinderplus:3.11.18--h283d18e_0' }" + 'https://depot.galaxyproject.org/singularity/ncbi-amrfinderplus:3.12.8--h283d18e_0': + 'biocontainers/ncbi-amrfinderplus:3.12.8--h283d18e_0' }" output: path "amrfinderdb.tar.gz", emit: db @@ -15,7 +15,6 @@ process AMRFINDERPLUS_UPDATE { task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' """ amrfinder_update -d amrfinderdb tar czvf amrfinderdb.tar.gz -C amrfinderdb/\$(readlink amrfinderdb/latest) ./ @@ -25,4 +24,15 @@ process AMRFINDERPLUS_UPDATE { amrfinderplus: \$(amrfinder --version) END_VERSIONS """ + + stub: + """ + touch amrfinderdb.tar + gzip amrfinderdb.tar + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + amrfinderplus: \$(amrfinder --version) + END_VERSIONS + """ } diff --git a/modules/nf-core/amrfinderplus/update/tests/main.nf.test b/modules/nf-core/amrfinderplus/update/tests/main.nf.test new file mode 100644 index 00000000..72ff29e6 --- /dev/null +++ b/modules/nf-core/amrfinderplus/update/tests/main.nf.test @@ -0,0 +1,51 @@ +nextflow_process { + + name "Test Process AMRFINDERPLUS_UPDATE" + script "../main.nf" + process "AMRFINDERPLUS_UPDATE" + + tag "modules" + tag "modules_nfcore" + tag "amrfinderplus" + tag "amrfinderplus/update" + + test("amrfinderplus/update") { + + when { + process { + """ + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + process.out.db.collect { file(it).getName() } + + process.out.versions + ).match() + } + ) + } + } + + test("amrfinderplus/update - stub") { + + options "-stub" + + when { + process { + """ + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/amrfinderplus/update/tests/main.nf.test.snap b/modules/nf-core/amrfinderplus/update/tests/main.nf.test.snap new file mode 100644 index 00000000..646e134c --- /dev/null +++ b/modules/nf-core/amrfinderplus/update/tests/main.nf.test.snap @@ -0,0 +1,38 @@ +{ + "amrfinderplus/update - stub": { + "content": [ + { + "0": [ + "amrfinderdb.tar.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "1": [ + "versions.yml:md5,785d6824f78d04a40f96ec9c1e02c3a8" + ], + "db": [ + "amrfinderdb.tar.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "versions": [ + "versions.yml:md5,785d6824f78d04a40f96ec9c1e02c3a8" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-27T20:33:49.682876802" + }, + "amrfinderplus/update": { + "content": [ + [ + "amrfinderdb.tar.gz", + "versions.yml:md5,785d6824f78d04a40f96ec9c1e02c3a8" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-27T20:33:40.320979057" + } +} \ No newline at end of file diff --git a/modules/nf-core/amrfinderplus/update/tests/tags.yml b/modules/nf-core/amrfinderplus/update/tests/tags.yml new file mode 100644 index 00000000..bbe0358f --- /dev/null +++ b/modules/nf-core/amrfinderplus/update/tests/tags.yml @@ -0,0 +1,2 @@ +amrfinderplus/update: + - "modules/nf-core/amrfinderplus/update/**" diff --git a/modules/nf-core/antismash/antismashlite/environment.yml b/modules/nf-core/antismash/antismashlite/environment.yml index 76de944b..227b5264 100644 --- a/modules/nf-core/antismash/antismashlite/environment.yml +++ b/modules/nf-core/antismash/antismashlite/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::antismash-lite=6.1.1 + - bioconda::antismash-lite=7.1.0 diff --git a/modules/nf-core/antismash/antismashlite/main.nf b/modules/nf-core/antismash/antismashlite/main.nf index f0a890c4..b306e75d 100644 --- a/modules/nf-core/antismash/antismashlite/main.nf +++ b/modules/nf-core/antismash/antismashlite/main.nf @@ -4,14 +4,14 @@ process ANTISMASH_ANTISMASHLITE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/antismash-lite:6.1.1--pyhdfd78af_0' : - 'biocontainers/antismash-lite:6.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/antismash-lite:7.1.0--pyhdfd78af_0' : + 'biocontainers/antismash-lite:7.1.0--pyhdfd78af_0' }" containerOptions { workflow.containerEngine == 'singularity' ? - "-B $antismash_dir:/usr/local/lib/python3.8/site-packages/antismash" : + "-B $antismash_dir:/usr/local/lib/python3.10/site-packages/antismash" : workflow.containerEngine == 'docker' ? - "-v \$PWD/$antismash_dir:/usr/local/lib/python3.8/site-packages/antismash" : + "-v \$PWD/$antismash_dir:/usr/local/lib/python3.10/site-packages/antismash" : '' } @@ -64,7 +64,33 @@ process ANTISMASH_ANTISMASHLITE { cat <<-END_VERSIONS > versions.yml "${task.process}": - antismash-lite: \$(antismash --version | sed 's/antiSMASH //') + antismash-lite: \$(echo \$(antismash --version) | sed 's/antiSMASH //') + END_VERSIONS + """ + + stub: + prefix = task.ext.suffix ? "${meta.id}${task.ext.suffix}" : "${meta.id}" + def VERSION = '7.1.0' // WARN: Version information not provided by tool during stub run. Please update this string when bumping container versions. + """ + mkdir -p ${prefix}/css + mkdir ${prefix}/images + mkdir ${prefix}/js + touch ${prefix}/NZ_CP069563.1.region001.gbk + touch ${prefix}/NZ_CP069563.1.region002.gbk + touch ${prefix}/css/bacteria.css + touch ${prefix}/genome.gbk + touch ${prefix}/genome.json + touch ${prefix}/genome.zip + touch ${prefix}/images/about.svg + touch ${prefix}/index.html + touch ${prefix}/js/antismash.js + touch ${prefix}/js/jquery.js + touch ${prefix}/regions.js + touch ${prefix}/test.log + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + antismash-lite: $VERSION END_VERSIONS """ } diff --git a/modules/nf-core/antismash/antismashlite/meta.yml b/modules/nf-core/antismash/antismashlite/meta.yml index 2c9ca7f1..21f506bd 100644 --- a/modules/nf-core/antismash/antismashlite/meta.yml +++ b/modules/nf-core/antismash/antismashlite/meta.yml @@ -22,7 +22,7 @@ tools: documentation: "https://docs.antismash.secondarymetabolites.org" tool_dev_url: "https://github.com/antismash/antismash" doi: "10.1093/nar/gkab335" - licence: "['AGPL v3']" + licence: ["AGPL v3"] input: - meta: type: map diff --git a/modules/nf-core/antismash/antismashlite/tests/main.nf.test b/modules/nf-core/antismash/antismashlite/tests/main.nf.test new file mode 100644 index 00000000..e4793eea --- /dev/null +++ b/modules/nf-core/antismash/antismashlite/tests/main.nf.test @@ -0,0 +1,126 @@ +nextflow_process { + + name "Test Process ANTISMASH_ANTISMASHLITE" + script "../main.nf" + process "ANTISMASH_ANTISMASHLITE" + + tag "modules" + tag "modules_nfcore" + tag "antismash" + tag "antismash/antismashlite" + tag "antismash/antismashlitedownloaddatabases" + tag "gunzip" + tag "untar" + + setup { + run("UNTAR", alias: "UNTAR_CSS") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/css.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("UNTAR", alias: "UNTAR_DETECTION") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/detection.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("UNTAR", alias: "UNTAR_MODULES") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/modules.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES") { + script "modules/nf-core/antismash/antismashlitedownloaddatabases" + process { + """ + input[0] = UNTAR_CSS.out.untar.map{ it[1] } + input[1] = UNTAR_DETECTION.out.untar.map{ it[1] } + input[2] = UNTAR_MODULES.out.untar.map{ it[1] } + """ + } + } + + run("GUNZIP") { + script "modules/nf-core/gunzip/main.nf" + process { + """ + input[0] = [ + [ id:'test' ], + file(params.test_data['bacteroides_fragilis']['genome']['genome_gbff_gz'], checkIfExists: true) + ] + """ + } + } + } + + test("antismashlite - bacteroides_fragilis - genome") { + + when { + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database + input[2] = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.gbk_results.get(0).get(1).get(0)).text.contains("##antiSMASH-Data-START##") }, + { assert snapshot(process.out.html_accessory_files).match("html_accessory_files") }, + { assert path(process.out.gbk_input.get(0).get(1).get(0)).text.contains("##antiSMASH-Data-END##") }, + { assert path(process.out.zip.get(0).get(1)).exists() }, + { assert path(process.out.html.get(0).get(1)).text.contains("https://antismash.secondarymetabolites.org/") }, + { assert path(process.out.json_sideloading.get(0).get(1)).text.contains("\"seq_id\": \"NZ_CP069563.1\"") }, + { assert path(process.out.log.get(0).get(1)).text.contains("antiSMASH status: SUCCESS") }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("antismashlite - bacteroides_fragilis - genome - stub") { + + options "-stub" + + when { + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database + input[2] = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap b/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap new file mode 100644 index 00000000..675829cd --- /dev/null +++ b/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap @@ -0,0 +1,301 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,2a1c54c017741b59c057a05453fc067d" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-09T17:06:08.439031477" + }, + "html_accessory_files": { + "content": [ + [ + [ + { + "id": "test" + }, + [ + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ], + [ + "about.svg:md5,2573f954dd506e2d0878daed04f5420a", + "bacteria_about.png:md5,99cdc2aa09aee37553b10ca86b172170", + "bacteria_antismash_icon.svg:md5,23a265b0e1cf293a4743fe13030b636f", + "bacteria_antismash_logo.svg:md5,f80f639969ee6506571ffda2e197df93", + "bacteria_antismash_white.svg:md5,2c9da15cc168d8f796269d037b5e7f60", + "bacteria_download.png:md5,c3428df1cf17cb97e2897ca6daa93d48", + "bacteria_help.png:md5,359b68f90c73208eb389759c0f5c1091", + "bacteria_home.png:md5,6595d97ee49d251fe038207f82012eff", + "bacteria_logo.png:md5,013f84d6dd93cde96f07084ff63d855c", + "contact.svg:md5,53b878c2af4f8a80a647ac30f61e6bf6", + "download.svg:md5,722038156f4ece46747cbf6908501974", + "expand-arrows-alt-solid.svg:md5,21b37749f54320135a455ed266a7fc3a", + "external-link-alt-solid.svg:md5,ca337694c74e57f73d15ca9db30081ba", + "fungi_about.png:md5,4d55bf14df0340dca01a286487fa8448", + "fungi_antismash_icon.svg:md5,2acc19cc91d5d7285a72f0b3912e108a", + "fungi_antismash_icon_white.svg:md5,961f1c41e25036a625f115f209a961c7", + "fungi_antismash_logo.svg:md5,36560983a36f46786c98a05125b15724", + "fungi_download.png:md5,782580852674aab0b69b2b94a94c7615", + "fungi_help.png:md5,0ac06748f3177d150ab90997117c4f64", + "fungi_home.png:md5,880071898062d6dafe989ac73bb7bbea", + "fungi_logo.png:md5,29294392a3953fd1ba12d1a39cebaeeb", + "help.svg:md5,e7565a3cd74893422f2886a0af748df2", + "mail.png:md5,049f51233b29663e4e4e4c8097c2d096", + "minus-circle.svg:md5,b523305570d06b6e34cd7099bed22015", + "nostructure_icon.png:md5,fc982a5b84a1a99db607731625a87f88", + "plant_antismash_icon.svg:md5,e031de9570ef2809e52502481a5e77ea", + "plant_antismash_icon_white.svg:md5,10d25996b023dbdaed4a382471ab4877", + "plus-circle.svg:md5,cba2cdd9ef893274f572228b354718cf", + "question-circle-solid.svg:md5,6dbc83547e29ecedc7f2a5b81354353b", + "search-solid.svg:md5,aeab848c26357f3d120f3e58f1efa8f5" + ], + [ + "antismash.js:md5,c90571fe2580fd4feff9a37314f1fe6b", + "jquery.js:md5,397754ba49e9e0cf4e7c190da78dda05", + "jquery.tablesorter.min.js:md5,5e9e08cef4d1be0eaa538e6eb28809a7" + ] + ] + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-09T17:06:08.392236617" + }, + "antismashlite - bacteroides_fragilis - genome - stub": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test" + }, + [ + [ + "bacteria.css:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + [ + "about.svg:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + [ + "antismash.js:md5,d41d8cd98f00b204e9800998ecf8427e", + "jquery.js:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ] + ], + "10": [ + [ + { + "id": "test" + }, + "genome.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + [ + { + "id": "test" + }, + [ + "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", + "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "12": [ + + ], + "13": [ + [ + { + "id": "test" + }, + "index.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "14": [ + + ], + "15": [ + [ + { + "id": "test" + }, + "regions.js:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "16": [ + "versions.yml:md5,2a1c54c017741b59c057a05453fc067d" + ], + "2": [ + + ], + "3": [ + + ], + "4": [ + + ], + "5": [ + + ], + "6": [ + + ], + "7": [ + [ + { + "id": "test" + }, + [ + "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", + "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", + "genome.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "8": [ + [ + { + "id": "test" + }, + "genome.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "test" + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "clusterblast_file": [ + + ], + "clusterblastoutput": [ + + ], + "gbk_input": [ + [ + { + "id": "test" + }, + [ + "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", + "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", + "genome.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "gbk_results": [ + [ + { + "id": "test" + }, + [ + "NZ_CP069563.1.region001.gbk:md5,d41d8cd98f00b204e9800998ecf8427e", + "NZ_CP069563.1.region002.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "html": [ + [ + { + "id": "test" + }, + "index.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "html_accessory_files": [ + [ + { + "id": "test" + }, + [ + [ + "bacteria.css:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + [ + "about.svg:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + [ + "antismash.js:md5,d41d8cd98f00b204e9800998ecf8427e", + "jquery.js:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ] + ], + "json_results": [ + [ + { + "id": "test" + }, + "genome.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "json_sideloading": [ + [ + { + "id": "test" + }, + "regions.js:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "knownclusterblast_dir": [ + + ], + "knownclusterblast_html": [ + + ], + "knownclusterblast_txt": [ + + ], + "knownclusterblastoutput": [ + + ], + "log": [ + [ + { + "id": "test" + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "svg_files_clusterblast": [ + + ], + "svg_files_knownclusterblast": [ + + ], + "versions": [ + "versions.yml:md5,2a1c54c017741b59c057a05453fc067d" + ], + "zip": [ + [ + { + "id": "test" + }, + "genome.zip:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-09T17:06:15.671842533" + } +} \ No newline at end of file diff --git a/modules/nf-core/antismash/antismashlite/tests/tags.yml b/modules/nf-core/antismash/antismashlite/tests/tags.yml new file mode 100644 index 00000000..020b39d6 --- /dev/null +++ b/modules/nf-core/antismash/antismashlite/tests/tags.yml @@ -0,0 +1,2 @@ +antismash/antismashlite: + - "modules/nf-core/antismash/antismashlite/**" diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml index e6288d56..b9323a93 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::antismash-lite=6.1.1 + - bioconda::antismash-lite=7.1.0 diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf b/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf index dec16bb3..e63f20d2 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf @@ -3,8 +3,8 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/antismash-lite:6.1.1--pyhdfd78af_0' : - 'biocontainers/antismash-lite:6.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/antismash-lite:7.1.0--pyhdfd78af_0' : + 'biocontainers/antismash-lite:7.1.0--pyhdfd78af_0' }" /* These files are normally downloaded/created by download-antismash-databases itself, and must be retrieved for input by manually running the command with conda or a standalone installation of antiSMASH. Therefore we do not recommend using this module for production pipelines, but rather require users to specify their own local copy of the antiSMASH database in pipelines. This is solely for use for CI tests of the nf-core/module version of antiSMASH. @@ -14,9 +14,9 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { containerOptions { workflow.containerEngine == 'singularity' ? - "-B $database_css:/usr/local/lib/python3.8/site-packages/antismash/outputs/html/css,$database_detection:/usr/local/lib/python3.8/site-packages/antismash/detection,$database_modules:/usr/local/lib/python3.8/site-packages/antismash/modules" : + "-B $database_css:/usr/local/lib/python3.10/site-packages/antismash/outputs/html/css,$database_detection:/usr/local/lib/python3.10/site-packages/antismash/detection,$database_modules:/usr/local/lib/python3.10/site-packages/antismash/modules" : workflow.containerEngine == 'docker' ? - "-v \$PWD/$database_css:/usr/local/lib/python3.8/site-packages/antismash/outputs/html/css -v \$PWD/$database_detection:/usr/local/lib/python3.8/site-packages/antismash/detection -v \$PWD/$database_modules:/usr/local/lib/python3.8/site-packages/antismash/modules" : + "-v \$PWD/$database_css:/usr/local/lib/python3.10/site-packages/antismash/outputs/html/css -v \$PWD/$database_detection:/usr/local/lib/python3.10/site-packages/antismash/detection -v \$PWD/$database_modules:/usr/local/lib/python3.10/site-packages/antismash/modules" : '' } @@ -35,7 +35,7 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { script: def args = task.ext.args ?: '' - cp_cmd = ( session.config.conda && session.config.conda.enabled ) ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.8/site-packages/antismash antismash_dir;" + cp_cmd = ( session.config.conda && session.config.conda.enabled ) ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.10/site-packages/antismash antismash_dir;" """ download-antismash-databases \\ --database-dir antismash_db \\ @@ -51,7 +51,8 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { stub: def args = task.ext.args ?: '' - cp_cmd = (session.config.conda && session.config.conda.enabled ) ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.8/site-packages/antismash antismash_dir;" + cp_cmd = (session.config.conda && session.config.conda.enabled ) ? "cp -r \$(python -c 'import antismash;print(antismash.__file__.split(\"/__\")[0])') antismash_dir;" : "cp -r /usr/local/lib/python3.10/site-packages/antismash antismash_dir;" + def VERSION = '7.1.0' // WARN: Version information not provided by tool during stub run. Please update this string when bumping container versions. """ echo "download-antismash-databases --database-dir antismash_db $args" @@ -62,7 +63,7 @@ process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES { cat <<-END_VERSIONS > versions.yml "${task.process}": - antismash-lite: \$(antismash --version | sed 's/antiSMASH //') + antismash-lite: $VERSION END_VERSIONS """ } diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test new file mode 100644 index 00000000..bc7b5a80 --- /dev/null +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test @@ -0,0 +1,98 @@ +nextflow_process { + + name "Test Process ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES" + script "../main.nf" + process "ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES" + + tag "modules" + tag "modules_nfcore" + tag "antismash" + tag "antismash/antismashlitedownloaddatabases" + tag "untar" + + setup { + + run("UNTAR", alias: "UNTAR_CSS") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/css.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("UNTAR", alias: "UNTAR_DETECTION") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/detection.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("UNTAR", alias: "UNTAR_MODULES") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/modules.tar.gz', checkIfExists: true) + ] + """ + } + } + } + +test("antiSMASH-lite downloaddatabases") { + when { + process { + """ + input[0] = UNTAR_CSS.out.untar.map{ it[1] } + input[1] = UNTAR_DETECTION.out.untar.map{ it[1] } + input[2] = UNTAR_MODULES.out.untar.map{ it[1] } + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot ( + file(process.out.database.get(0)).list().sort(), + process.out.versions, + ).match() } + ) + } + + } + + test("antiSMASH-lite downloaddatabases - stub") { + + options "-stub" + + when { + process { + """ + input[0] = UNTAR_CSS.out.untar.map{ it[1] } + input[1] = UNTAR_DETECTION.out.untar.map{ it[1] } + input[2] = UNTAR_MODULES.out.untar.map{ it[1] } + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap new file mode 100644 index 00000000..93d07187 --- /dev/null +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap @@ -0,0 +1,62 @@ +{ + "antiSMASH-lite downloaddatabases - stub": { + "content": [ + { + "0": [ + [ + + ] + ], + "1": [ + [ + + ] + ], + "2": [ + "versions.yml:md5,9eccc775a12d25ca5dfe334e8874f12a" + ], + "antismash_dir": [ + [ + + ] + ], + "database": [ + [ + + ] + ], + "versions": [ + "versions.yml:md5,9eccc775a12d25ca5dfe334e8874f12a" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T23:13:12.85814463" + }, + "antiSMASH-lite downloaddatabases": { + "content": [ + [ + "as-js", + "clusterblast", + "clustercompare", + "comparippson", + "knownclusterblast", + "nrps_pks", + "pfam", + "resfam", + "tigrfam" + ], + [ + "versions.yml:md5,9eccc775a12d25ca5dfe334e8874f12a" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T23:12:29.947339678" + } +} \ No newline at end of file diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/tags.yml b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/tags.yml new file mode 100644 index 00000000..1b01466e --- /dev/null +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/tags.yml @@ -0,0 +1,2 @@ +antismash/antismashlitedownloaddatabases: + - "modules/nf-core/antismash/antismashlitedownloaddatabases/**" diff --git a/modules/nf-core/bakta/bakta/environment.yml b/modules/nf-core/bakta/bakta/environment.yml index a244a7f9..efb92265 100644 --- a/modules/nf-core/bakta/bakta/environment.yml +++ b/modules/nf-core/bakta/bakta/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::bakta=1.9.2 + - bioconda::bakta=1.9.3 diff --git a/modules/nf-core/bakta/bakta/main.nf b/modules/nf-core/bakta/bakta/main.nf index 622bbfac..9a32c3da 100644 --- a/modules/nf-core/bakta/bakta/main.nf +++ b/modules/nf-core/bakta/bakta/main.nf @@ -4,8 +4,8 @@ process BAKTA_BAKTA { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bakta:1.9.2--pyhdfd78af_0' : - 'biocontainers/bakta:1.9.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/bakta:1.9.3--pyhdfd78af_0' : + 'biocontainers/bakta:1.9.3--pyhdfd78af_0' }" input: tuple val(meta), path(fasta) diff --git a/modules/nf-core/bakta/bakta/tests/main.nf.test b/modules/nf-core/bakta/bakta/tests/main.nf.test new file mode 100644 index 00000000..bdceb16e --- /dev/null +++ b/modules/nf-core/bakta/bakta/tests/main.nf.test @@ -0,0 +1,83 @@ +nextflow_process { + + name "Test Process BAKTA_BAKTA" + script "../main.nf" + config "./nextflow.config" + process "BAKTA_BAKTA" + + tag "modules" + tag "modules_nfcore" + tag "bakta" + tag "bakta/bakta" + tag "bakta/baktadbdownload" + + test("Bakta - bacteroides_fragilis - genome.fasta") { + + setup { + run("BAKTA_BAKTADBDOWNLOAD") { + script "../../baktadbdownload/main.nf" + process { + """ + """ + } + } + } + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true) + ] + input[1] = BAKTA_BAKTADBDOWNLOAD.out.db + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.embl.get(0).get(1)).text.contains("/translation=\"MKNTLKIAILLIAIISMGHWMPVKQVCDLNSLSLQNVEALANGET") }, + { assert path(process.out.faa.get(0).get(1)).text.contains("MKNTLKIAILLIAIISMGHWMPVKQVCDLNSLSLQNVEALANGETPNYTFCIGAGSVDCPIQHDKVKYVSQGFSLDY") }, + { assert path(process.out.ffn.get(0).get(1)).text.contains("ATGAAAAACACTTTAAAAATAGCTATTCTTCTTATTGCTATTATTTCTATGGGGCATTGGATGCCTGTAAAACAAGT") }, + { assert path(process.out.fna.get(0).get(1)).text.contains("TCTTTTTACTCATAATCTACTTTTATGATGTTAATTATTTTTTCCGTGTCTCTCTTTCGG") }, + { assert path(process.out.gbff.get(0).get(1)).text.contains("/translation=\"MKNTLKIAILLIAIISMGHWMPVKQVCDLNSLSLQNVEALANGET") }, + { assert path(process.out.gff.get(0).get(1)).text.contains("##sequence-region contig_1 1 2926") }, + { assert path(process.out.hypotheticals_tsv.get(0).get(1)).text.contains("#Annotated with Bakta") }, + { assert path(process.out.hypotheticals_faa.get(0).get(1)).text.contains("MKNLILVLGCFFFLISCQQTEKEKLEELVKNWNGKEVLL") }, + { assert path(process.out.tsv.get(0).get(1)).text.contains("SO:0001217, UniRef:UniRef50_A0A0I9S7A3") }, + { assert path(process.out.txt.get(0).get(1)).text.contains("Length: 1739120") }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + + } + + test("Bakta - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [[id: 'stub'],file('stub')] + input[1] = [] + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/bakta/bakta/tests/main.nf.test.snap b/modules/nf-core/bakta/bakta/tests/main.nf.test.snap new file mode 100644 index 00000000..40e30c36 --- /dev/null +++ b/modules/nf-core/bakta/bakta/tests/main.nf.test.snap @@ -0,0 +1,191 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,f8b70ceb2a328c25a190699384e6152d" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-14T09:11:06.657602394" + }, + "Bakta - stub": { + "content": [ + { + "0": [ + [ + { + "id": "stub" + }, + "stub.embl:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "stub" + }, + "stub.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + "versions.yml:md5,f8b70ceb2a328c25a190699384e6152d" + ], + "2": [ + [ + { + "id": "stub" + }, + "stub.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "stub" + }, + "stub.fna:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "stub" + }, + "stub.gbff:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "stub" + }, + "stub.gff3:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "stub" + }, + "stub.hypotheticals.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "stub" + }, + "stub.hypotheticals.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "8": [ + [ + { + "id": "stub" + }, + "stub.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "stub" + }, + "stub.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "embl": [ + [ + { + "id": "stub" + }, + "stub.embl:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "faa": [ + [ + { + "id": "stub" + }, + "stub.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "ffn": [ + [ + { + "id": "stub" + }, + "stub.ffn:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "fna": [ + [ + { + "id": "stub" + }, + "stub.fna:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gbff": [ + [ + { + "id": "stub" + }, + "stub.gbff:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gff": [ + [ + { + "id": "stub" + }, + "stub.gff3:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "hypotheticals_faa": [ + [ + { + "id": "stub" + }, + "stub.hypotheticals.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "hypotheticals_tsv": [ + [ + { + "id": "stub" + }, + "stub.hypotheticals.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tsv": [ + [ + { + "id": "stub" + }, + "stub.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "txt": [ + [ + { + "id": "stub" + }, + "stub.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,f8b70ceb2a328c25a190699384e6152d" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-14T09:11:15.532858932" + } +} \ No newline at end of file diff --git a/modules/nf-core/bakta/bakta/tests/nextflow.config b/modules/nf-core/bakta/bakta/tests/nextflow.config new file mode 100644 index 00000000..9af0dde1 --- /dev/null +++ b/modules/nf-core/bakta/bakta/tests/nextflow.config @@ -0,0 +1,11 @@ +process { + + withName: 'BAKTA_BAKTADBDOWNLOAD' { + ext.args = "--type light" + } + + withName: 'BAKTA_BAKTA' { + memory = 7.GB + } + +} diff --git a/modules/nf-core/bakta/bakta/tests/tags.yml b/modules/nf-core/bakta/bakta/tests/tags.yml new file mode 100644 index 00000000..ecb08c45 --- /dev/null +++ b/modules/nf-core/bakta/bakta/tests/tags.yml @@ -0,0 +1,2 @@ +bakta/bakta: + - "modules/nf-core/bakta/bakta/**" diff --git a/modules/nf-core/bakta/baktadbdownload/environment.yml b/modules/nf-core/bakta/baktadbdownload/environment.yml index 4b108a6a..f6a53ff7 100644 --- a/modules/nf-core/bakta/baktadbdownload/environment.yml +++ b/modules/nf-core/bakta/baktadbdownload/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::bakta=1.9.2 + - bioconda::bakta=1.9.3 diff --git a/modules/nf-core/bakta/baktadbdownload/main.nf b/modules/nf-core/bakta/baktadbdownload/main.nf index 987c67ba..e512d77d 100644 --- a/modules/nf-core/bakta/baktadbdownload/main.nf +++ b/modules/nf-core/bakta/baktadbdownload/main.nf @@ -3,8 +3,8 @@ process BAKTA_BAKTADBDOWNLOAD { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bakta:1.9.2--pyhdfd78af_0' : - 'biocontainers/bakta:1.9.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/bakta:1.9.3--pyhdfd78af_0' : + 'biocontainers/bakta:1.9.3--pyhdfd78af_0' }" output: path "db*" , emit: db diff --git a/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test b/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test new file mode 100644 index 00000000..a5f827f9 --- /dev/null +++ b/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test @@ -0,0 +1,55 @@ +nextflow_process { + + name "Test Process BAKTA_BAKTADBDOWNLOAD" + script "../main.nf" + process "BAKTA_BAKTADBDOWNLOAD" + config "./nextflow.config" + + tag "modules" + tag "modules_nfcore" + tag "bakta" + tag "bakta/baktadbdownload" + + test("Bakta database download") { + + when { + process { + """ + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.db.get(0)).exists() }, + { assert snapshot(process.out.versions).match() } + ) + } + + } + + test("Bakta database download - stub") { + + options "-stub" + + when { + process { + """ + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + process.out.db + + process.out.versions + ).match() } + ) + } + + } + +} diff --git a/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap b/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap new file mode 100644 index 00000000..b1c82267 --- /dev/null +++ b/modules/nf-core/bakta/baktadbdownload/tests/main.nf.test.snap @@ -0,0 +1,29 @@ +{ + "Bakta database download": { + "content": [ + [ + "versions.yml:md5,df9b091b08a41b7d5eef95727b7eac29" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-19T11:34:41.812416438" + }, + "Bakta database download - stub": { + "content": [ + [ + [ + + ], + "versions.yml:md5,df9b091b08a41b7d5eef95727b7eac29" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-19T11:35:01.082923401" + } +} \ No newline at end of file diff --git a/modules/nf-core/bakta/baktadbdownload/tests/nextflow.config b/modules/nf-core/bakta/baktadbdownload/tests/nextflow.config new file mode 100644 index 00000000..8b99646a --- /dev/null +++ b/modules/nf-core/bakta/baktadbdownload/tests/nextflow.config @@ -0,0 +1,7 @@ +process { + + withName: 'BAKTA_BAKTADBDOWNLOAD' { + ext.args = "--type light" + } + +} diff --git a/modules/nf-core/bakta/baktadbdownload/tests/tags.yml b/modules/nf-core/bakta/baktadbdownload/tests/tags.yml new file mode 100644 index 00000000..c469fa48 --- /dev/null +++ b/modules/nf-core/bakta/baktadbdownload/tests/tags.yml @@ -0,0 +1,2 @@ +bakta/baktadbdownload: + - "modules/nf-core/bakta/baktadbdownload/**" diff --git a/modules/nf-core/gecco/run/environment.yml b/modules/nf-core/gecco/run/environment.yml index b4b8355b..9d7cde8d 100644 --- a/modules/nf-core/gecco/run/environment.yml +++ b/modules/nf-core/gecco/run/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::gecco=0.9.8 + - bioconda::gecco=0.9.10 diff --git a/modules/nf-core/gecco/run/main.nf b/modules/nf-core/gecco/run/main.nf index a23aa02d..7b234899 100644 --- a/modules/nf-core/gecco/run/main.nf +++ b/modules/nf-core/gecco/run/main.nf @@ -4,8 +4,8 @@ process GECCO_RUN { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/gecco:0.9.8--pyhdfd78af_0': - 'biocontainers/gecco:0.9.8--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/gecco:0.9.10--pyhdfd78af_0': + 'biocontainers/gecco:0.9.10--pyhdfd78af_0' }" input: tuple val(meta), path(input), path(hmm) @@ -44,4 +44,18 @@ process GECCO_RUN { gecco: \$(echo \$(gecco --version) | cut -f 2 -d ' ' ) END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.genes.tsv + touch ${prefix}.features.tsv + touch ${prefix}.clusters.tsv + touch NC_018507.1_cluster_1.gbk + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + gecco: \$(echo \$(gecco --version) | cut -f 2 -d ' ' ) + END_VERSIONS + """ } diff --git a/modules/nf-core/gecco/run/meta.yml b/modules/nf-core/gecco/run/meta.yml index 7bb274d1..a2f4a726 100644 --- a/modules/nf-core/gecco/run/meta.yml +++ b/modules/nf-core/gecco/run/meta.yml @@ -12,7 +12,7 @@ tools: documentation: "https://gecco.embl.de" tool_dev_url: "https://github.com/zellerlab/GECCO" doi: "10.1101/2021.05.03.442509" - licence: "['GPL v3']" + licence: ["GPL v3"] input: - meta: type: map diff --git a/modules/nf-core/gecco/run/tests/main.nf.test b/modules/nf-core/gecco/run/tests/main.nf.test new file mode 100644 index 00000000..002a8e84 --- /dev/null +++ b/modules/nf-core/gecco/run/tests/main.nf.test @@ -0,0 +1,68 @@ +nextflow_process { + + name "Test Process GECCO_RUN" + script "../main.nf" + process "GECCO_RUN" + + tag "modules" + tag "modules_nfcore" + tag "gecco" + tag "gecco/run" + + test("gecco/run - candidatus_portiera_aleyrodidarum - genome_fasta") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/candidatus_portiera_aleyrodidarum/genome/genome.fasta', checkIfExists: true), + [] + ] + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + process.out.genes + + process.out.features + + process.out.clusters + + process.out.versions + ).match() }, + { assert path(process.out.gbk.get(0).get(1)).text.contains("MVKNDIDILILGGGCTGLSLAYYLSFLPNTVRIFLIENKFIYNND") } + ) + } + + } + + test("gecco/run - candidatus_portiera_aleyrodidarum - genome_fasta - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/candidatus_portiera_aleyrodidarum/genome/genome.fasta', checkIfExists: true), + [] + ] + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/gecco/run/tests/main.nf.test.snap b/modules/nf-core/gecco/run/tests/main.nf.test.snap new file mode 100644 index 00000000..7dc14db1 --- /dev/null +++ b/modules/nf-core/gecco/run/tests/main.nf.test.snap @@ -0,0 +1,130 @@ +{ + "gecco/run - candidatus_portiera_aleyrodidarum - genome_fasta": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "genome.genes.tsv:md5,2338b99d9b77200e9a071941ad8bb3ac" + ], + [ + { + "id": "test", + "single_end": false + }, + "genome.features.tsv:md5,dcd929c60337b4835729d886897cdd36" + ], + [ + { + "id": "test", + "single_end": false + }, + "genome.clusters.tsv:md5,84a10da0afff6e2085d8296db69eb8b0" + ], + "versions.yml:md5,3ade04da8c7c1f46cdf07ecb0334a777" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-22T22:07:39.306458166" + }, + "gecco/run - candidatus_portiera_aleyrodidarum - genome_fasta - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.genes.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.features.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.clusters.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "NC_018507.1_cluster_1.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + + ], + "5": [ + "versions.yml:md5,3ade04da8c7c1f46cdf07ecb0334a777" + ], + "clusters": [ + [ + { + "id": "test", + "single_end": false + }, + "test.clusters.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "features": [ + [ + { + "id": "test", + "single_end": false + }, + "test.features.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "gbk": [ + [ + { + "id": "test", + "single_end": false + }, + "NC_018507.1_cluster_1.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "genes": [ + [ + { + "id": "test", + "single_end": false + }, + "test.genes.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "json": [ + + ], + "versions": [ + "versions.yml:md5,3ade04da8c7c1f46cdf07ecb0334a777" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-22T22:07:47.729614386" + } +} \ No newline at end of file diff --git a/modules/nf-core/gecco/run/tests/tags.yml b/modules/nf-core/gecco/run/tests/tags.yml new file mode 100644 index 00000000..1542bcca --- /dev/null +++ b/modules/nf-core/gecco/run/tests/tags.yml @@ -0,0 +1,2 @@ +gecco/run: + - "modules/nf-core/gecco/run/**" diff --git a/modules/nf-core/hamronization/abricate/environment.yml b/modules/nf-core/hamronization/abricate/environment.yml index 0d7c0e66..75f349f1 100644 --- a/modules/nf-core/hamronization/abricate/environment.yml +++ b/modules/nf-core/hamronization/abricate/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hamronization=1.1.1 + - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/abricate/main.nf b/modules/nf-core/hamronization/abricate/main.nf index 3c54b5bb..54cd9904 100644 --- a/modules/nf-core/hamronization/abricate/main.nf +++ b/modules/nf-core/hamronization/abricate/main.nf @@ -4,8 +4,8 @@ process HAMRONIZATION_ABRICATE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': - 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/hamronization:1.1.4--pyhdfd78af_0': + 'biocontainers/hamronization:1.1.4--pyhdfd78af_0' }" input: tuple val(meta), path(report) @@ -34,6 +34,16 @@ process HAMRONIZATION_ABRICATE { --reference_database_version ${reference_db_version} \\ > ${prefix}.${format} + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.${format} cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/hamronization/abricate/meta.yml b/modules/nf-core/hamronization/abricate/meta.yml index 40606f6f..4a0867d6 100644 --- a/modules/nf-core/hamronization/abricate/meta.yml +++ b/modules/nf-core/hamronization/abricate/meta.yml @@ -11,7 +11,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" + licence: ["GNU Lesser General Public v3 (LGPL v3)"] input: - meta: type: map @@ -23,15 +23,15 @@ input: description: Output TSV or CSV file from ABRicate pattern: "*.{csv,tsv}" - format: - type: value + type: string description: Type of report file to be produced pattern: "tsv|json" - software_version: - type: value + type: string description: Version of ABRicate used pattern: "[0-9].[0-9].[0-9]" - reference_db_version: - type: value + type: string description: Database version of ABRicate used pattern: "[0-9][0-9][0-9][0-9]-[A-Z][a-z][a-z]-[0-9][0-9]" output: diff --git a/modules/nf-core/hamronization/abricate/tests/main.nf.test b/modules/nf-core/hamronization/abricate/tests/main.nf.test new file mode 100644 index 00000000..569ff942 --- /dev/null +++ b/modules/nf-core/hamronization/abricate/tests/main.nf.test @@ -0,0 +1,55 @@ +nextflow_process { + + name "Test Process HAMRONIZATION_ABRICATE" + script "../main.nf" + process "HAMRONIZATION_ABRICATE" + + tag "modules" + tag "modules_nfcore" + tag "hamronization" + tag "hamronization/abricate" + + test("hamronization/abricate - bacteroides_fragilis - genome_abricate_tsv") { + + when { + process { + """ + input[0] = [ [ id:"test" ], file(params.test_data['bacteroides_fragilis']['hamronization']['genome_abricate_tsv'], checkIfExists: true) ] + input[1] = 'tsv' + input[2] = '1.0.1' + input[3] = '2021-Mar-27' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("hamronization/abricate - bacteroides_fragilis - genome_abricate_tsv - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ [ id:"test" ], file(params.test_data['bacteroides_fragilis']['hamronization']['genome_abricate_tsv'], checkIfExists: true) ] + input[1] = 'tsv' + input[2] = '1.0.1' + input[3] = '2021-Mar-27' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/hamronization/abricate/tests/main.nf.test.snap b/modules/nf-core/hamronization/abricate/tests/main.nf.test.snap new file mode 100644 index 00000000..47432f37 --- /dev/null +++ b/modules/nf-core/hamronization/abricate/tests/main.nf.test.snap @@ -0,0 +1,80 @@ +{ + "hamronization/abricate - bacteroides_fragilis - genome_abricate_tsv": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test" + }, + "test.tsv:md5,4b1024ba25c116a5312944f65dd40e9b" + ] + ], + "2": [ + "versions.yml:md5,c826615ee7b88b615cae5bded792b790" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test" + }, + "test.tsv:md5,4b1024ba25c116a5312944f65dd40e9b" + ] + ], + "versions": [ + "versions.yml:md5,c826615ee7b88b615cae5bded792b790" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T22:16:18.968989666" + }, + "hamronization/abricate - bacteroides_fragilis - genome_abricate_tsv - stub": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test" + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,c826615ee7b88b615cae5bded792b790" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test" + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,c826615ee7b88b615cae5bded792b790" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T22:25:57.524839789" + } +} \ No newline at end of file diff --git a/modules/nf-core/hamronization/abricate/tests/tags.yml b/modules/nf-core/hamronization/abricate/tests/tags.yml new file mode 100644 index 00000000..ed35a969 --- /dev/null +++ b/modules/nf-core/hamronization/abricate/tests/tags.yml @@ -0,0 +1,2 @@ +hamronization/abricate: + - "modules/nf-core/hamronization/abricate/**" diff --git a/modules/nf-core/hamronization/amrfinderplus/environment.yml b/modules/nf-core/hamronization/amrfinderplus/environment.yml index c462be8e..2f9cb27f 100644 --- a/modules/nf-core/hamronization/amrfinderplus/environment.yml +++ b/modules/nf-core/hamronization/amrfinderplus/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hamronization=1.1.1 + - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/amrfinderplus/main.nf b/modules/nf-core/hamronization/amrfinderplus/main.nf index 1b8e3c1a..22a56d66 100644 --- a/modules/nf-core/hamronization/amrfinderplus/main.nf +++ b/modules/nf-core/hamronization/amrfinderplus/main.nf @@ -4,8 +4,8 @@ process HAMRONIZATION_AMRFINDERPLUS { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': - 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/hamronization:1.1.4--pyhdfd78af_0': + 'biocontainers/hamronization:1.1.4--pyhdfd78af_0' }" input: tuple val(meta), path(report) @@ -40,4 +40,15 @@ process HAMRONIZATION_AMRFINDERPLUS { hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.${format} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) + END_VERSIONS + """ } diff --git a/modules/nf-core/hamronization/amrfinderplus/meta.yml b/modules/nf-core/hamronization/amrfinderplus/meta.yml index 4790047e..c0997150 100644 --- a/modules/nf-core/hamronization/amrfinderplus/meta.yml +++ b/modules/nf-core/hamronization/amrfinderplus/meta.yml @@ -13,7 +13,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" + licence: ["GNU Lesser General Public v3 (LGPL v3)"] input: - meta: type: map @@ -25,15 +25,15 @@ input: description: Output .tsv file from AMRfinderPlus pattern: "*.tsv" - format: - type: value + type: string description: Type of report file to be produced pattern: "tsv|json" - software_version: - type: value + type: string description: Version of AMRfinder used pattern: "[0-9].[0-9].[0-9]" - reference_db_version: - type: value + type: string description: Database version of ncbi_AMRfinder used pattern: "[0-9]-[0-9]-[0-9].[0-9]" output: diff --git a/modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test b/modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test new file mode 100644 index 00000000..d74f2f56 --- /dev/null +++ b/modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test @@ -0,0 +1,64 @@ +nextflow_process { + + name "Test Process HAMRONIZATION_AMRFINDERPLUS" + script "../main.nf" + process "HAMRONIZATION_AMRFINDERPLUS" + + tag "modules" + tag "modules_nfcore" + tag "hamronization" + tag "hamronization/amrfinderplus" + + test("hamronization/amrfinderplus - delete_me/amrfinderplus - tsv") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file("https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/amrfinderplus/test_output.tsv", checkIfExists: true) + ] + input[1] = 'tsv' + input[2] = '3.10.30' + input[3] = '2022-05-26.1' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("hamronization/amrfinderplus - delete_me/amrfinderplus - tsv - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file("https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/amrfinderplus/test_output.tsv", checkIfExists: true) + ] + input[1] = 'tsv' + input[2] = '3.10.30' + input[3] = '2022-05-26.1' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test.snap b/modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test.snap new file mode 100644 index 00000000..486d8cdc --- /dev/null +++ b/modules/nf-core/hamronization/amrfinderplus/tests/main.nf.test.snap @@ -0,0 +1,84 @@ +{ + "hamronization/amrfinderplus - delete_me/amrfinderplus - tsv - stub": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,8a2099aeaf76a6cacfca285faa389257" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,8a2099aeaf76a6cacfca285faa389257" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T10:47:35.965140591" + }, + "hamronization/amrfinderplus - delete_me/amrfinderplus - tsv": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,cde9a32a5b0a8902c4a76ebd2a820d4d" + ] + ], + "2": [ + "versions.yml:md5,8a2099aeaf76a6cacfca285faa389257" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,cde9a32a5b0a8902c4a76ebd2a820d4d" + ] + ], + "versions": [ + "versions.yml:md5,8a2099aeaf76a6cacfca285faa389257" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T10:47:30.194755603" + } +} \ No newline at end of file diff --git a/modules/nf-core/hamronization/amrfinderplus/tests/tags.yml b/modules/nf-core/hamronization/amrfinderplus/tests/tags.yml new file mode 100644 index 00000000..d3791c05 --- /dev/null +++ b/modules/nf-core/hamronization/amrfinderplus/tests/tags.yml @@ -0,0 +1,2 @@ +hamronization/amrfinderplus: + - "modules/nf-core/hamronization/amrfinderplus/**" diff --git a/modules/nf-core/hamronization/deeparg/environment.yml b/modules/nf-core/hamronization/deeparg/environment.yml index 86f99233..c9db54c6 100644 --- a/modules/nf-core/hamronization/deeparg/environment.yml +++ b/modules/nf-core/hamronization/deeparg/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hamronization=1.1.1 + - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/deeparg/main.nf b/modules/nf-core/hamronization/deeparg/main.nf index d0542a65..be3ef006 100644 --- a/modules/nf-core/hamronization/deeparg/main.nf +++ b/modules/nf-core/hamronization/deeparg/main.nf @@ -4,8 +4,8 @@ process HAMRONIZATION_DEEPARG { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': - 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/hamronization:1.1.4--pyhdfd78af_0': + 'biocontainers/hamronization:1.1.4--pyhdfd78af_0' }" input: tuple val(meta), path(report) @@ -36,6 +36,17 @@ process HAMRONIZATION_DEEPARG { > ${prefix}.${format} + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.${format} + cat <<-END_VERSIONS > versions.yml "${task.process}": hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) diff --git a/modules/nf-core/hamronization/deeparg/meta.yml b/modules/nf-core/hamronization/deeparg/meta.yml index 46f8174b..de01196e 100644 --- a/modules/nf-core/hamronization/deeparg/meta.yml +++ b/modules/nf-core/hamronization/deeparg/meta.yml @@ -23,15 +23,15 @@ input: description: Output .mapping.ARG file from DeepARG pattern: "*.mapping.ARG" - format: - type: value + type: string description: Type of report file to be produced pattern: "tsv|json" - software_version: - type: value + type: string description: Version of DeepARG used pattern: "[0-9].[0-9].[0-9]" - reference_db_version: - type: value + type: integer description: Database version of DeepARG used pattern: "[0-9]" output: diff --git a/modules/nf-core/hamronization/deeparg/tests/main.nf.test b/modules/nf-core/hamronization/deeparg/tests/main.nf.test new file mode 100644 index 00000000..88dd1700 --- /dev/null +++ b/modules/nf-core/hamronization/deeparg/tests/main.nf.test @@ -0,0 +1,64 @@ +nextflow_process { + + name "Test Process HAMRONIZATION_DEEPARG" + script "../main.nf" + process "HAMRONIZATION_DEEPARG" + + tag "modules" + tag "modules_nfcore" + tag "hamronization" + tag "hamronization/deeparg" + + test("hamronization/deeparg - bacteroides_fragilis - genome_mapping_potential_arg") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + ] + input[1] = 'tsv' + input[2] = '1.0.2' + input[3] = '2' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("hamronization/deeparg - bacteroides_fragilis - genome_mapping_potential_arg - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + ] + input[1] = 'tsv' + input[2] = '1.0.2' + input[3] = '2' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/hamronization/deeparg/tests/main.nf.test.snap b/modules/nf-core/hamronization/deeparg/tests/main.nf.test.snap new file mode 100644 index 00000000..d680080b --- /dev/null +++ b/modules/nf-core/hamronization/deeparg/tests/main.nf.test.snap @@ -0,0 +1,84 @@ +{ + "hamronization/deeparg - bacteroides_fragilis - genome_mapping_potential_arg - stub": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,2f75284447982578412e05eb09c5367f" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,2f75284447982578412e05eb09c5367f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-08T00:43:44.834346159" + }, + "hamronization/deeparg - bacteroides_fragilis - genome_mapping_potential_arg": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,e886d665bf9fc266be8193859863d2f4" + ] + ], + "2": [ + "versions.yml:md5,2f75284447982578412e05eb09c5367f" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,e886d665bf9fc266be8193859863d2f4" + ] + ], + "versions": [ + "versions.yml:md5,2f75284447982578412e05eb09c5367f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T10:32:36.722182719" + } +} \ No newline at end of file diff --git a/modules/nf-core/hamronization/deeparg/tests/tags.yml b/modules/nf-core/hamronization/deeparg/tests/tags.yml new file mode 100644 index 00000000..0dedf03d --- /dev/null +++ b/modules/nf-core/hamronization/deeparg/tests/tags.yml @@ -0,0 +1,2 @@ +hamronization/deeparg: + - "modules/nf-core/hamronization/deeparg/**" diff --git a/modules/nf-core/hamronization/fargene/environment.yml b/modules/nf-core/hamronization/fargene/environment.yml index 4f5a7557..6507e7d4 100644 --- a/modules/nf-core/hamronization/fargene/environment.yml +++ b/modules/nf-core/hamronization/fargene/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hamronization=1.1.1 + - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/fargene/main.nf b/modules/nf-core/hamronization/fargene/main.nf index 9f3de802..ca1edc73 100644 --- a/modules/nf-core/hamronization/fargene/main.nf +++ b/modules/nf-core/hamronization/fargene/main.nf @@ -4,8 +4,8 @@ process HAMRONIZATION_FARGENE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': - 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/hamronization:1.1.4--pyhdfd78af_0': + 'biocontainers/hamronization:1.1.4--pyhdfd78af_0' }" input: tuple val(meta), path(report) @@ -40,4 +40,15 @@ process HAMRONIZATION_FARGENE { hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + echo "stub" > ${prefix}.${format} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) + END_VERSIONS + """ } diff --git a/modules/nf-core/hamronization/fargene/meta.yml b/modules/nf-core/hamronization/fargene/meta.yml index 8bc16e36..45a3811d 100644 --- a/modules/nf-core/hamronization/fargene/meta.yml +++ b/modules/nf-core/hamronization/fargene/meta.yml @@ -13,7 +13,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" + licence: ["GNU Lesser General Public v3 (LGPL v3)"] input: - meta: type: map @@ -25,15 +25,15 @@ input: description: Output .txt file from fARGene pattern: "*.txt" - format: - type: value + type: string description: Type of report file to be produced pattern: "tsv|json" - software_version: - type: value + type: string description: Version of fARGene used pattern: "[0-9].[0-9].[0-9]" - reference_db_version: - type: value + type: string description: Database version of fARGene used pattern: "[0-9].[0-9].[0-9]" output: diff --git a/modules/nf-core/hamronization/fargene/tests/main.nf.test b/modules/nf-core/hamronization/fargene/tests/main.nf.test new file mode 100644 index 00000000..39fc6854 --- /dev/null +++ b/modules/nf-core/hamronization/fargene/tests/main.nf.test @@ -0,0 +1,82 @@ +nextflow_process { + + name "Test Process HAMRONIZATION_FARGENE" + script "../main.nf" + process "HAMRONIZATION_FARGENE" + + tag "modules" + tag "modules_nfcore" + tag "hamronization" + tag "hamronization/fargene" + tag "gunzip" + tag "fargene" + + test("hamronization/fargene - bacteroides_fragilis - illumina - fa.gz/gunzip") { + setup { + + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + ]) + """ + } + } + + run("FARGENE") { + script "../../../fargene/main.nf" + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'class_a' + """ + } + } + } + + when { + process { + """ + input[0] = FARGENE.out.hmm + input[1] = 'tsv' + input[2] = '0.1' + input[3] = '0.1' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.tsv.get(0).get(1)).exists() }, // No md5 check because of empty file + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("hamronization/fargene - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ [id: 'test'], file("dummy.fa") ] + input[1] = 'tsv' + input[2] = '0.1' + input[3] = '0.1' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap b/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap new file mode 100644 index 00000000..92109281 --- /dev/null +++ b/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap @@ -0,0 +1,53 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,a961ebe5815800b3b27c935a4ecbf7f3" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-08T01:00:12.698539434" + }, + "hamronization/fargene - stub": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test" + }, + "test.tsv:md5,f50b84b1db4b83ba62ec1deacc69c260" + ] + ], + "2": [ + "versions.yml:md5,a961ebe5815800b3b27c935a4ecbf7f3" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test" + }, + "test.tsv:md5,f50b84b1db4b83ba62ec1deacc69c260" + ] + ], + "versions": [ + "versions.yml:md5,a961ebe5815800b3b27c935a4ecbf7f3" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-08T01:00:18.784613823" + } +} \ No newline at end of file diff --git a/modules/nf-core/hamronization/fargene/tests/tags.yml b/modules/nf-core/hamronization/fargene/tests/tags.yml new file mode 100644 index 00000000..49357928 --- /dev/null +++ b/modules/nf-core/hamronization/fargene/tests/tags.yml @@ -0,0 +1,2 @@ +hamronization/fargene: + - "modules/nf-core/hamronization/fargene/**" diff --git a/modules/nf-core/hamronization/rgi/environment.yml b/modules/nf-core/hamronization/rgi/environment.yml index 6fa71205..91d03e49 100644 --- a/modules/nf-core/hamronization/rgi/environment.yml +++ b/modules/nf-core/hamronization/rgi/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hamronization=1.1.1 + - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/rgi/main.nf b/modules/nf-core/hamronization/rgi/main.nf index c9bfbeaa..9a99a0ff 100644 --- a/modules/nf-core/hamronization/rgi/main.nf +++ b/modules/nf-core/hamronization/rgi/main.nf @@ -4,8 +4,8 @@ process HAMRONIZATION_RGI { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': - 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/hamronization:1.1.4--pyhdfd78af_0': + 'biocontainers/hamronization:1.1.4--pyhdfd78af_0' }" input: tuple val(meta), path(report) @@ -40,4 +40,15 @@ process HAMRONIZATION_RGI { hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.${format} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) + END_VERSIONS + """ } diff --git a/modules/nf-core/hamronization/rgi/meta.yml b/modules/nf-core/hamronization/rgi/meta.yml index 5af86056..0cca8502 100644 --- a/modules/nf-core/hamronization/rgi/meta.yml +++ b/modules/nf-core/hamronization/rgi/meta.yml @@ -13,7 +13,7 @@ tools: homepage: "https://github.com/pha4ge/hAMRonization/" documentation: "https://github.com/pha4ge/hAMRonization/" tool_dev_url: "https://github.com/pha4ge/hAMRonization" - licence: "['GNU Lesser General Public v3 (LGPL v3)']" + licence: ["GNU Lesser General Public v3 (LGPL v3)"] input: - meta: type: map @@ -25,15 +25,15 @@ input: description: Output .txt file from RGI pattern: "*.txt" - format: - type: value + type: string description: Type of report file to be produced pattern: "tsv|json" - software_version: - type: value + type: string description: Version of DeepARG used pattern: "[0-9].[0-9].[0-9]" - reference_db_version: - type: value + type: string description: Database version of DeepARG used pattern: "[0-9].[0-9].[0-9]" output: diff --git a/modules/nf-core/hamronization/rgi/tests/main.nf.test b/modules/nf-core/hamronization/rgi/tests/main.nf.test new file mode 100644 index 00000000..52945ebe --- /dev/null +++ b/modules/nf-core/hamronization/rgi/tests/main.nf.test @@ -0,0 +1,98 @@ +nextflow_process { + + name "Test Process HAMRONIZATION_RGI" + script "../main.nf" + process "HAMRONIZATION_RGI" + + tag "modules" + tag "modules_nfcore" + tag "hamronization" + tag "hamronization/rgi" + tag "rgi/main" + tag "rgi/cardannotation" + tag "untar" + + setup { + + run("UNTAR") { + script "modules/nf-core/untar/main.nf" + process { + """ + file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('data.tar.gz') + + input[0] = [ + [ ], + file("data.tar.gz") + ] + """ + } + } + + run("RGI_CARDANNOTATION") { + script "modules/nf-core/rgi/cardannotation/main.nf" + process { + """ + input[0] = UNTAR.out.untar.map{ it[1] } + """ + } + } + + run("RGI_MAIN") { + script "modules/nf-core/rgi/main/main.nf" + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) + ] + input[1] = RGI_CARDANNOTATION.out.db + input[2] = [] + """ + } + } + } + + test("hamronization/rgi - haemophilus_influenzae - genome - fna.gz") { + + when { + process { + """ + input[0] = RGI_MAIN.out.tsv + input[1] = 'tsv' + input[2] = '1.0.2' + input[3] = '3.2.3' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("hamronization/rgi - haemophilus_influenzae - genome - fna.gz - stub") { + + options "-stub" + + when { + process { + """ + input[0] = RGI_MAIN.out.tsv + input[1] = 'tsv' + input[2] = '1.0.2' + input[3] = '3.2.3' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/hamronization/rgi/tests/main.nf.test.snap b/modules/nf-core/hamronization/rgi/tests/main.nf.test.snap new file mode 100644 index 00000000..07a41eae --- /dev/null +++ b/modules/nf-core/hamronization/rgi/tests/main.nf.test.snap @@ -0,0 +1,84 @@ +{ + "hamronization/rgi - haemophilus_influenzae - genome - fna.gz - stub": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,aa58854ac6d5892e025ca2bd8db4e677" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,aa58854ac6d5892e025ca2bd8db4e677" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-19T23:16:18.164635116" + }, + "hamronization/rgi - haemophilus_influenzae - genome - fna.gz": { + "content": [ + { + "0": [ + + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,98b98bc42db5569db041d1819bbf1d89" + ] + ], + "2": [ + "versions.yml:md5,aa58854ac6d5892e025ca2bd8db4e677" + ], + "json": [ + + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,98b98bc42db5569db041d1819bbf1d89" + ] + ], + "versions": [ + "versions.yml:md5,aa58854ac6d5892e025ca2bd8db4e677" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-19T23:15:49.081218466" + } +} \ No newline at end of file diff --git a/modules/nf-core/hamronization/rgi/tests/tags.yml b/modules/nf-core/hamronization/rgi/tests/tags.yml new file mode 100644 index 00000000..40c55588 --- /dev/null +++ b/modules/nf-core/hamronization/rgi/tests/tags.yml @@ -0,0 +1,2 @@ +hamronization/rgi: + - "modules/nf-core/hamronization/rgi/**" diff --git a/modules/nf-core/hamronization/summarize/environment.yml b/modules/nf-core/hamronization/summarize/environment.yml index 0f8f05d3..1872a689 100644 --- a/modules/nf-core/hamronization/summarize/environment.yml +++ b/modules/nf-core/hamronization/summarize/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hamronization=1.1.1 + - bioconda::hamronization=1.1.4 diff --git a/modules/nf-core/hamronization/summarize/main.nf b/modules/nf-core/hamronization/summarize/main.nf index 8d2310f4..358ad83f 100644 --- a/modules/nf-core/hamronization/summarize/main.nf +++ b/modules/nf-core/hamronization/summarize/main.nf @@ -3,8 +3,8 @@ process HAMRONIZATION_SUMMARIZE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hamronization:1.1.1--pyhdfd78af_0': - 'biocontainers/hamronization:1.1.1--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/hamronization:1.1.4--pyhdfd78af_0': + 'biocontainers/hamronization:1.1.4--pyhdfd78af_0' }" input: path(reports) @@ -35,4 +35,15 @@ process HAMRONIZATION_SUMMARIZE { hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) END_VERSIONS """ + + stub: + def outformat = format == 'interactive' ? 'html' : format + """ + touch hamronization_combined_report.${outformat} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hamronization: \$(echo \$(hamronize --version 2>&1) | cut -f 2 -d ' ' ) + END_VERSIONS + """ } diff --git a/modules/nf-core/hamronization/summarize/meta.yml b/modules/nf-core/hamronization/summarize/meta.yml index 24ecff8e..7d4c7b68 100644 --- a/modules/nf-core/hamronization/summarize/meta.yml +++ b/modules/nf-core/hamronization/summarize/meta.yml @@ -17,7 +17,7 @@ input: description: List of multiple hAMRonization reports in either JSON or TSV format pattern: "*.{json,tsv}" - format: - type: value + type: string description: Type of final combined report file to be produced pattern: "tsv|json|interactive" output: diff --git a/modules/nf-core/hamronization/summarize/tests/main.nf.test b/modules/nf-core/hamronization/summarize/tests/main.nf.test new file mode 100644 index 00000000..0c3da24c --- /dev/null +++ b/modules/nf-core/hamronization/summarize/tests/main.nf.test @@ -0,0 +1,106 @@ +nextflow_process { + + name "Test Process HAMRONIZATION_SUMMARIZE" + script "../main.nf" + process "HAMRONIZATION_SUMMARIZE" + + tag "modules" + tag "modules_nfcore" + tag "hamronization" + tag "hamronization/summarize" + tag "hamronization/deeparg" + + setup { + run("HAMRONIZATION_DEEPARG", alias: "HAMRONIZATION_DEEPARG1") { + script "../../deeparg/main.nf" + process { + """ + input[0] = [ + [ id:'test1', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + ] + input[1] = 'tsv' + input[2] = '1.0.2' + input[3] = '2' + """ + } + } + + run("HAMRONIZATION_DEEPARG", alias: "HAMRONIZATION_DEEPARG2") { + script "../../deeparg/main.nf" + process { + """ + input[0] = [ + [ id:'test2', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + ] + input[1] = 'tsv' + input[2] = '1.0.2' + input[3] = '2' + """ + } + } + } + + test("hamronization/summarize - bacteroides_fragilis - hamronization - arg") { + + when { + process { + """ + ch_deeparg_run_one = HAMRONIZATION_DEEPARG1.out.tsv + ch_deeparg_run_two = HAMRONIZATION_DEEPARG2.out.tsv + + ch_deeparg_run_one + .mix( ch_deeparg_run_two ) + .map{ + [ it[1] ] + } + .collect() + .set { ch_input_for_summarize } + + input[0] = ch_input_for_summarize + input[1] = 'json' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("hamronization/summarize - stub") { + + options "-stub" + + when { + process { + """ + ch_deeparg_run_one = HAMRONIZATION_DEEPARG1.out.tsv + ch_deeparg_run_two = HAMRONIZATION_DEEPARG2.out.tsv + + ch_deeparg_run_one + .mix( ch_deeparg_run_two ) + .map{ + [ it[1] ] + } + .collect() + .set { ch_input_for_summarize } + + input[0] = ch_input_for_summarize + input[1] = 'json' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/hamronization/summarize/tests/main.nf.test.snap b/modules/nf-core/hamronization/summarize/tests/main.nf.test.snap new file mode 100644 index 00000000..8449f2ed --- /dev/null +++ b/modules/nf-core/hamronization/summarize/tests/main.nf.test.snap @@ -0,0 +1,72 @@ +{ + "hamronization/summarize - stub": { + "content": [ + { + "0": [ + "hamronization_combined_report.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "1": [ + + ], + "2": [ + + ], + "3": [ + "versions.yml:md5,c8de17c417d53c848738d4bf7a419e2e" + ], + "html": [ + + ], + "json": [ + "hamronization_combined_report.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "tsv": [ + + ], + "versions": [ + "versions.yml:md5,c8de17c417d53c848738d4bf7a419e2e" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-08T00:28:03.124164682" + }, + "hamronization/summarize - bacteroides_fragilis - hamronization - arg": { + "content": [ + { + "0": [ + "hamronization_combined_report.json:md5,b27855689f41a9a95ddcfbf6c02d3528" + ], + "1": [ + + ], + "2": [ + + ], + "3": [ + "versions.yml:md5,c8de17c417d53c848738d4bf7a419e2e" + ], + "html": [ + + ], + "json": [ + "hamronization_combined_report.json:md5,b27855689f41a9a95ddcfbf6c02d3528" + ], + "tsv": [ + + ], + "versions": [ + "versions.yml:md5,c8de17c417d53c848738d4bf7a419e2e" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T15:04:33.885586093" + } +} \ No newline at end of file diff --git a/modules/nf-core/hamronization/summarize/tests/tags.yml b/modules/nf-core/hamronization/summarize/tests/tags.yml new file mode 100644 index 00000000..f98ff599 --- /dev/null +++ b/modules/nf-core/hamronization/summarize/tests/tags.yml @@ -0,0 +1,2 @@ +hamronization/summarize: + - "modules/nf-core/hamronization/summarize/**" diff --git a/modules/nf-core/rgi/cardannotation/environment.yml b/modules/nf-core/rgi/cardannotation/environment.yml new file mode 100644 index 00000000..f1c5872a --- /dev/null +++ b/modules/nf-core/rgi/cardannotation/environment.yml @@ -0,0 +1,7 @@ +name: rgi_cardannotation +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::rgi=6.0.3 diff --git a/modules/nf-core/rgi/cardannotation/main.nf b/modules/nf-core/rgi/cardannotation/main.nf new file mode 100644 index 00000000..d2a814e0 --- /dev/null +++ b/modules/nf-core/rgi/cardannotation/main.nf @@ -0,0 +1,61 @@ +process RGI_CARDANNOTATION { + label 'process_medium' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/rgi:6.0.3--pyha8f3691_1': + 'biocontainers/rgi:6.0.3--pyha8f3691_1' }" + + input: + path(card) + + output: + path("card_database_processed") , emit: db + env RGI_VERSION , emit: tool_version + env DB_VERSION , emit: db_version + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + + """ + rgi card_annotation \\ + -i ${card}/card.json \\ + $args + + DB_VERSION=\$(ls card_database_*_all.fasta | sed "s/card_database_v\\([0-9].*[0-9]\\).*/\\1/") + + mkdir card_database_processed + mv card*.fasta card_database_processed + cp ${card}/* card_database_processed + + RGI_VERSION=\$(rgi main --version) + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + rgi: \$(echo \$RGI_VERSION) + rgi-database: \$(echo \$DB_VERSION) + END_VERSIONS + """ + + stub: + """ + touch card.fasta + touch card_all.fasta + + mkdir card_database_processed + mv card*.fasta card_database_processed + + RGI_VERSION=\$(rgi main --version) + DB_VERSION=stub_version + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + rgi: \$(echo \$RGI_VERSION) + rgi-database: \$(echo \$DB_VERSION) + END_VERSIONS + """ +} diff --git a/modules/nf-core/rgi/cardannotation/meta.yml b/modules/nf-core/rgi/cardannotation/meta.yml new file mode 100644 index 00000000..97e6911d --- /dev/null +++ b/modules/nf-core/rgi/cardannotation/meta.yml @@ -0,0 +1,42 @@ +name: rgi_cardannotation +description: Preprocess the CARD database for RGI to predict antibiotic resistance from protein or nucleotide data +keywords: + - bacteria + - fasta + - antibiotic resistance +tools: + - rgi: + description: This module preprocesses the downloaded Comprehensive Antibiotic Resistance Database (CARD) which can then be used as input for RGI. + homepage: https://card.mcmaster.ca + documentation: https://github.com/arpcard/rgi + tool_dev_url: https://github.com/arpcard/rgi + doi: "10.1093/nar/gkz935" + licence: ["https://card.mcmaster.ca/about"] +input: + - card: + type: directory + description: Directory containing the CARD database + pattern: "*/" +output: + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - db: + type: directory + description: Directory containing the processed CARD database files + pattern: "*/" + - tool_version: + type: string + description: The version of the tool in string format (useful for downstream tools such as hAMRronization) + - db_version: + type: string + description: The version of the used database in string format (useful for downstream tools such as hAMRronization) +authors: + - "@rpetit3" + - "@jfy133" + - "@jasmezz" +maintainers: + - "@rpetit3" + - "@jfy133" + - "@jasmezz" diff --git a/modules/nf-core/rgi/cardannotation/tests/main.nf.test b/modules/nf-core/rgi/cardannotation/tests/main.nf.test new file mode 100644 index 00000000..fa51142a --- /dev/null +++ b/modules/nf-core/rgi/cardannotation/tests/main.nf.test @@ -0,0 +1,66 @@ +nextflow_process { + + name "Test Process RGI_CARDANNOTATION" + script "../main.nf" + process "RGI_CARDANNOTATION" + + tag "modules" + tag "modules_nfcore" + tag "rgi" + tag "rgi/cardannotation" + tag "untar" + + setup { + run("UNTAR") { + script "modules/nf-core/untar/main.nf" + process { + """ + file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('data.tar.gz') + + input[0] = [ + [ ], + file("data.tar.gz") + ] + """ + } + } + } + + test("rgi/cardannotation") { + + when { + process { + """ + input[0] = UNTAR.out.untar.map{ it[1] } + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("rgi/cardannotation - stub") { + + options "-stub" + + when { + process { + """ + input[0] = UNTAR.out.untar.map{ it[1] } + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap b/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap new file mode 100644 index 00000000..5d58124d --- /dev/null +++ b/modules/nf-core/rgi/cardannotation/tests/main.nf.test.snap @@ -0,0 +1,118 @@ +{ + "rgi/cardannotation - stub": { + "content": [ + { + "0": [ + [ + "card.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "card_all.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "6.0.3" + ], + "2": [ + "stub_version" + ], + "3": [ + "versions.yml:md5,ff6d0eeef874d3a3cb6e823cd4610e2d" + ], + "db": [ + [ + "card.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "card_all.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "db_version": [ + "stub_version" + ], + "tool_version": [ + "6.0.3" + ], + "versions": [ + "versions.yml:md5,ff6d0eeef874d3a3cb6e823cd4610e2d" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-19T23:33:34.376943812" + }, + "rgi/cardannotation": { + "content": [ + { + "0": [ + [ + "CARD-Download-README.txt:md5,ca330e1d89e3a97ac6f50c86a8ca5c34", + "aro_categories.tsv:md5,ba2f33c43b199cd62ae5663125ce316e", + "aro_categories_index.tsv:md5,39f995f2356b6a0cb5fd34e3c6ffc8e1", + "aro_index.tsv:md5,b7250ed3208c8497ec2371527a689eeb", + "card.json:md5,e2cb53b1706a602d5265d2284a1fcdd5", + "card_database_v3.2.9.fasta:md5,0839d4447860694782a5db5cd6eae085", + "card_database_v3.2.9_all.fasta:md5,5295875faf06bef62ea954fef40958c3", + "nucleotide_fasta_protein_homolog_model.fasta:md5,ebcd48a6c9e14f339ffd9d2673eed803", + "nucleotide_fasta_protein_knockout_model.fasta:md5,ff476b358ef70da53acf4602568a9b9b", + "nucleotide_fasta_protein_overexpression_model.fasta:md5,68937e587c880153400fa8203f6a90d5", + "nucleotide_fasta_protein_variant_model.fasta:md5,1ff9cbaf0d640e2084f13751309f8176", + "nucleotide_fasta_rRNA_gene_variant_model.fasta:md5,b88fbe1d6de44b2ff2819ee63d001d75", + "protein_fasta_protein_homolog_model.fasta:md5,130a0947c60d18ef2e7d0ab886f80af3", + "protein_fasta_protein_knockout_model.fasta:md5,6b259399e3eae3f23eaa421bbba6ba25", + "protein_fasta_protein_overexpression_model.fasta:md5,758b753b821789147cdd795c654940ad", + "protein_fasta_protein_variant_model.fasta:md5,ec46ea3d9dc7ab01ec22cf265e410c88", + "shortname_antibiotics.tsv:md5,9d20abb9f6d37ed0cecc1573867ca49a", + "shortname_pathogens.tsv:md5,ae267113de686bc8f58eab5845cc343b", + "snps.txt:md5,ee6dfbe7a65f3ffdb6968822c47e4550" + ] + ], + "1": [ + "6.0.3" + ], + "2": [ + "3.2.9" + ], + "3": [ + "versions.yml:md5,43f331ec71ec01a1bae10e30f4ce4f26" + ], + "db": [ + [ + "CARD-Download-README.txt:md5,ca330e1d89e3a97ac6f50c86a8ca5c34", + "aro_categories.tsv:md5,ba2f33c43b199cd62ae5663125ce316e", + "aro_categories_index.tsv:md5,39f995f2356b6a0cb5fd34e3c6ffc8e1", + "aro_index.tsv:md5,b7250ed3208c8497ec2371527a689eeb", + "card.json:md5,e2cb53b1706a602d5265d2284a1fcdd5", + "card_database_v3.2.9.fasta:md5,0839d4447860694782a5db5cd6eae085", + "card_database_v3.2.9_all.fasta:md5,5295875faf06bef62ea954fef40958c3", + "nucleotide_fasta_protein_homolog_model.fasta:md5,ebcd48a6c9e14f339ffd9d2673eed803", + "nucleotide_fasta_protein_knockout_model.fasta:md5,ff476b358ef70da53acf4602568a9b9b", + "nucleotide_fasta_protein_overexpression_model.fasta:md5,68937e587c880153400fa8203f6a90d5", + "nucleotide_fasta_protein_variant_model.fasta:md5,1ff9cbaf0d640e2084f13751309f8176", + "nucleotide_fasta_rRNA_gene_variant_model.fasta:md5,b88fbe1d6de44b2ff2819ee63d001d75", + "protein_fasta_protein_homolog_model.fasta:md5,130a0947c60d18ef2e7d0ab886f80af3", + "protein_fasta_protein_knockout_model.fasta:md5,6b259399e3eae3f23eaa421bbba6ba25", + "protein_fasta_protein_overexpression_model.fasta:md5,758b753b821789147cdd795c654940ad", + "protein_fasta_protein_variant_model.fasta:md5,ec46ea3d9dc7ab01ec22cf265e410c88", + "shortname_antibiotics.tsv:md5,9d20abb9f6d37ed0cecc1573867ca49a", + "shortname_pathogens.tsv:md5,ae267113de686bc8f58eab5845cc343b", + "snps.txt:md5,ee6dfbe7a65f3ffdb6968822c47e4550" + ] + ], + "db_version": [ + "3.2.9" + ], + "tool_version": [ + "6.0.3" + ], + "versions": [ + "versions.yml:md5,43f331ec71ec01a1bae10e30f4ce4f26" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-19T23:33:06.962413561" + } +} \ No newline at end of file diff --git a/modules/nf-core/rgi/cardannotation/tests/tags.yml b/modules/nf-core/rgi/cardannotation/tests/tags.yml new file mode 100644 index 00000000..02c2de0b --- /dev/null +++ b/modules/nf-core/rgi/cardannotation/tests/tags.yml @@ -0,0 +1,2 @@ +rgi/cardannotation: + - "modules/nf-core/rgi/cardannotation/**" diff --git a/modules/nf-core/rgi/main/environment.yml b/modules/nf-core/rgi/main/environment.yml index f4eeef95..f229cc21 100644 --- a/modules/nf-core/rgi/main/environment.yml +++ b/modules/nf-core/rgi/main/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::rgi=5.2.1 + - bioconda::rgi=6.0.3 diff --git a/modules/nf-core/rgi/main/main.nf b/modules/nf-core/rgi/main/main.nf index 58874e71..94606b9d 100644 --- a/modules/nf-core/rgi/main/main.nf +++ b/modules/nf-core/rgi/main/main.nf @@ -4,30 +4,57 @@ process RGI_MAIN { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/rgi:5.2.1--pyha8f3691_2': - 'biocontainers/rgi:5.2.1--pyha8f3691_2' }" + 'https://depot.galaxyproject.org/singularity/rgi:6.0.3--pyha8f3691_1': + 'biocontainers/rgi:6.0.3--pyha8f3691_1' }" input: tuple val(meta), path(fasta) + path(card) + path(wildcard) output: tuple val(meta), path("*.json"), emit: json tuple val(meta), path("*.txt") , emit: tsv - tuple val(meta), path("temp/") , emit: tmp - env VER , emit: tool_version - env DBVER , emit: db_version + tuple val(meta), path("temp/") , emit: tmp + env RGI_VERSION , emit: tool_version + env DB_VERSION , emit: db_version path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' + def args = task.ext.args ?: '' // This customizes the command: rgi load + def args2 = task.ext.args ?: '' // This customizes the command: rgi main def prefix = task.ext.prefix ?: "${meta.id}" + def load_wildcard = "" + + if (wildcard) { + load_wildcard = """ \\ + --wildcard_annotation ${wildcard}/wildcard_database_v\$DB_VERSION.fasta \\ + --wildcard_annotation_all_models ${wildcard}/wildcard_database_v\$DB_VERSION\\_all.fasta \\ + --wildcard_index ${wildcard}/wildcard/index-for-model-sequences.txt \\ + --amr_kmers ${wildcard}/wildcard/all_amr_61mers.txt \\ + --kmer_database ${wildcard}/wildcard/61_kmer_db.json \\ + --kmer_size 61 + """ + } + """ + DB_VERSION=\$(ls ${card}/card_database_*_all.fasta | sed "s/${card}\\/card_database_v\\([0-9].*[0-9]\\).*/\\1/") + rgi \\ - main \\ + load \\ $args \\ + --card_json ${card}/card.json \\ + --debug --local \\ + --card_annotation ${card}/card_database_v\$DB_VERSION.fasta \\ + --card_annotation_all_models ${card}/card_database_v\$DB_VERSION\\_all.fasta \\ + $load_wildcard + + rgi \\ + main \\ + $args2 \\ --num_threads $task.cpus \\ --output_file $prefix \\ --input_sequence $fasta @@ -35,13 +62,28 @@ process RGI_MAIN { mkdir temp/ mv *.xml *.fsa *.{nhr,nin,nsq} *.draft *.potentialGenes *{variant,rrna,protein,predictedGenes,overexpression,homolog}.json temp/ - VER=\$(rgi main --version) - DBVER=\$(rgi database --version) + RGI_VERSION=\$(rgi main --version) + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + rgi: \$(echo \$RGI_VERSION) + rgi-database: \$(echo \$DB_VERSION) + END_VERSIONS + """ + + stub: + """ + mkdir -p temp + touch test.json + touch test.txt + + RGI_VERSION=\$(rgi main --version) + DB_VERSION=stub_version cat <<-END_VERSIONS > versions.yml "${task.process}": - rgi: \$(echo \$VER) - rgi-database: \$(echo \$DBVER) + rgi: \$(echo \$RGI_VERSION) + rgi-database: \$(echo \$DB_VERSION) END_VERSIONS """ } diff --git a/modules/nf-core/rgi/main/meta.yml b/modules/nf-core/rgi/main/meta.yml index e03bd1dc..7e444c8b 100644 --- a/modules/nf-core/rgi/main/meta.yml +++ b/modules/nf-core/rgi/main/meta.yml @@ -22,6 +22,15 @@ input: type: file description: Nucleotide or protein sequences in FASTA format pattern: "*.{fasta,fasta.gz,fa,fa.gz,fna,fna.gz,faa,faa.gz}" + - card: + type: directory + description: Directory containing the CARD database. This is expected to be the unarchived but otherwise unaltered download folder (see RGI documentation for download instructions). + pattern: "*/" + - wildcard: + type: directory + description: Directory containing the WildCARD database (optional). This is expected to be the unarchived but otherwise unaltered download folder (see RGI documentation for download instructions). + pattern: "*/" + output: - meta: type: map @@ -40,7 +49,7 @@ output: type: file description: Tab-delimited file with RGI results pattern: "*.{txt}" - - temp: + - tmp: type: directory description: Directory containing various intermediate files pattern: "temp/" @@ -53,6 +62,8 @@ output: authors: - "@rpetit3" - "@jfy133" + - "@jasmezz" maintainers: - "@rpetit3" - "@jfy133" + - "@jasmezz" diff --git a/modules/nf-core/rgi/main/tests/main.nf.test b/modules/nf-core/rgi/main/tests/main.nf.test new file mode 100644 index 00000000..fce16564 --- /dev/null +++ b/modules/nf-core/rgi/main/tests/main.nf.test @@ -0,0 +1,94 @@ +nextflow_process { + + name "Test Process RGI_MAIN" + script "../main.nf" + process "RGI_MAIN" + + tag "modules" + tag "modules_nfcore" + tag "rgi" + tag "rgi/main" + tag "rgi/cardannotation" + tag "untar" + + setup { + run("UNTAR") { + script "modules/nf-core/untar/main.nf" + process { + """ + file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('data.tar.gz') + + input[0] = [ + [ ], + file("data.tar.gz") + ] + """ + } + } + + run("RGI_CARDANNOTATION") { + script "modules/nf-core/rgi/cardannotation" + process { + """ + input[0] = UNTAR.out.untar.map{ it[1] } + """ + } + } + } + + + test("rgi/main - haemophilus_influenzae - genome_fna_gz") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) + ] + input[1] = RGI_CARDANNOTATION.out.db + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + process.out.versions, + process.out.tsv, + process.out.json, + file(process.out.tmp.get(0).get(1)).list().sort(), + process.out.tool_version, + process.out.db_version, + ).match() } + ) + } + } + + test("rgi/main - haemophilus_influenzae - genome_fna_gz - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) + ] + input[1] = RGI_CARDANNOTATION.out.db + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/rgi/main/tests/main.nf.test.snap b/modules/nf-core/rgi/main/tests/main.nf.test.snap new file mode 100644 index 00000000..a8dc1d61 --- /dev/null +++ b/modules/nf-core/rgi/main/tests/main.nf.test.snap @@ -0,0 +1,143 @@ +{ + "rgi/main - haemophilus_influenzae - genome_fna_gz - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + [ + + ] + ] + ], + "3": [ + "6.0.3" + ], + "4": [ + "stub_version" + ], + "5": [ + "versions.yml:md5,f77ce9bdc8d309c9d6f7ec63bd53f5cf" + ], + "db_version": [ + "stub_version" + ], + "json": [ + [ + { + "id": "test", + "single_end": false + }, + "test.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tmp": [ + [ + { + "id": "test", + "single_end": false + }, + [ + + ] + ] + ], + "tool_version": [ + "6.0.3" + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,f77ce9bdc8d309c9d6f7ec63bd53f5cf" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-19T22:51:36.047807514" + }, + "rgi/main - haemophilus_influenzae - genome_fna_gz": { + "content": [ + [ + "versions.yml:md5,a9f89e3bebd538efa07bcbe9fe1ba37a" + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,5854d6bef754d91da80980e96b6a054b" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.json:md5,f9ca00ea1ff6e733c7c25bb2dfd65128" + ] + ], + [ + "genome.fna.gz.temp.uncompressed.fsa", + "genome.fna.gz.temp.uncompressed.fsa.temp.blastRes.rrna.xml", + "genome.fna.gz.temp.uncompressed.fsa.temp.contig.fsa", + "genome.fna.gz.temp.uncompressed.fsa.temp.contig.fsa.blastRes.xml", + "genome.fna.gz.temp.uncompressed.fsa.temp.contigToORF.fsa", + "genome.fna.gz.temp.uncompressed.fsa.temp.db.nhr", + "genome.fna.gz.temp.uncompressed.fsa.temp.db.nin", + "genome.fna.gz.temp.uncompressed.fsa.temp.db.nsq", + "genome.fna.gz.temp.uncompressed.fsa.temp.draft", + "genome.fna.gz.temp.uncompressed.fsa.temp.homolog.json", + "genome.fna.gz.temp.uncompressed.fsa.temp.overexpression.json", + "genome.fna.gz.temp.uncompressed.fsa.temp.potentialGenes", + "genome.fna.gz.temp.uncompressed.fsa.temp.predictedGenes.json", + "genome.fna.gz.temp.uncompressed.fsa.temp.predictedGenes.protein.json", + "genome.fna.gz.temp.uncompressed.fsa.temp.rrna.json", + "genome.fna.gz.temp.uncompressed.fsa.temp.variant.json" + ], + [ + "6.0.3" + ], + [ + "3.2.9" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-19T22:51:14.372178941" + } +} \ No newline at end of file diff --git a/modules/nf-core/rgi/main/tests/tags.yml b/modules/nf-core/rgi/main/tests/tags.yml new file mode 100644 index 00000000..e68ad8a2 --- /dev/null +++ b/modules/nf-core/rgi/main/tests/tags.yml @@ -0,0 +1,2 @@ +rgi/main: + - "modules/nf-core/rgi/main/**" diff --git a/modules/nf-core/tabix/bgzip/environment.yml b/modules/nf-core/tabix/bgzip/environment.yml index 4fe40c56..361c078b 100644 --- a/modules/nf-core/tabix/bgzip/environment.yml +++ b/modules/nf-core/tabix/bgzip/environment.yml @@ -5,3 +5,4 @@ channels: - defaults dependencies: - bioconda::tabix=1.11 + - bioconda::htslib=1.19.1 diff --git a/modules/nf-core/tabix/bgzip/main.nf b/modules/nf-core/tabix/bgzip/main.nf index 7772e9ad..3065dab0 100644 --- a/modules/nf-core/tabix/bgzip/main.nf +++ b/modules/nf-core/tabix/bgzip/main.nf @@ -4,8 +4,8 @@ process TABIX_BGZIP { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/tabix:1.11--hdfd78af_0' : - 'biocontainers/tabix:1.11--hdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/htslib:1.19.1--h81da01d_1' : + 'biocontainers/htslib:1.19.1--h81da01d_1' }" input: tuple val(meta), path(input) @@ -44,7 +44,8 @@ process TABIX_BGZIP { output = in_bgzip ? input.getBaseName() : "${prefix}.${input.getExtension()}.gz" """ - touch ${output} + echo "" | gzip > ${output} + touch ${output}.gzi cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/tabix/bgzip/tests/bgzip_compress.config b/modules/nf-core/tabix/bgzip/tests/bgzip_compress.config new file mode 100644 index 00000000..6b6ff55f --- /dev/null +++ b/modules/nf-core/tabix/bgzip/tests/bgzip_compress.config @@ -0,0 +1,5 @@ +process { + withName: TABIX_BGZIP { + ext.args = ' -i' + } +} diff --git a/modules/nf-core/tabix/bgzip/tests/main.nf.test b/modules/nf-core/tabix/bgzip/tests/main.nf.test new file mode 100644 index 00000000..95fd4c50 --- /dev/null +++ b/modules/nf-core/tabix/bgzip/tests/main.nf.test @@ -0,0 +1,111 @@ +nextflow_process { + + name "Test Process TABIX_BGZIP" + script "modules/nf-core/tabix/bgzip/main.nf" + process "TABIX_BGZIP" + + tag "modules" + tag "modules_nfcore" + tag "tabix" + tag "tabix/bgzip" + + test("sarscov2_vcf_bgzip_compress") { + when { + process { + """ + input[0] = [ + [ id:'bgzip_test' ], + [ file(params.test_data['sarscov2']['illumina']['test_vcf'], checkIfExists: true) ] + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot( + file(process.out.output[0][1]).name + ).match("bgzip_test") + } + ) + } + } + + test("homo_genome_bedgz_compress") { + when { + process { + """ + input[0] = [ + [ id:'bedgz_test' ], + [ file(params.test_data['homo_sapiens']['genome']['genome_bed_gz'], checkIfExists: true) ] + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot( + file(process.out.output[0][1]).name + ).match("bedgz_test") + } + ) + } + } + + test("sarscov2_vcf_bgzip_compress_stub") { + options '-stub' + config "./bgzip_compress.config" + + when { + process { + """ + input[0] = [ + [ id:"test_stub" ], + [ file(params.test_data['sarscov2']['illumina']['test_vcf'], checkIfExists: true) ] + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot( + file(process.out.output[0][1]).name + ).match("test_stub") + } + ) + } + } + + test("sarscov2_vcf_bgzip_compress_gzi") { + config "./bgzip_compress.config" + when { + process { + """ + input[0] = [ + [ id:"gzi_compress_test" ], + [ file(params.test_data['sarscov2']['illumina']['test_vcf'], checkIfExists: true) ] + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot( + file(process.out.gzi[0][1]).name + ).match("gzi_compress_test") + } + ) + } + } +} diff --git a/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap b/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap new file mode 100644 index 00000000..53d59932 --- /dev/null +++ b/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap @@ -0,0 +1,186 @@ +{ + "gzi_compress_test": { + "content": [ + "gzi_compress_test.vcf.gz.gzi" + ], + "timestamp": "2024-02-19T14:52:29.328146" + }, + "homo_genome_bedgz_compress": { + "content": [ + { + "0": [ + [ + { + "id": "bedgz_test" + }, + "bedgz_test.bed:md5,87a15eb9c2ff20ccd5cd8735a28708f7" + ] + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ], + "gzi": [ + + ], + "output": [ + [ + { + "id": "bedgz_test" + }, + "bedgz_test.bed:md5,87a15eb9c2ff20ccd5cd8735a28708f7" + ] + ], + "versions": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ] + } + ], + "timestamp": "2024-02-19T14:52:12.422209" + }, + "test_stub": { + "content": [ + "test_stub.vcf.gz" + ], + "timestamp": "2024-02-19T14:52:20.811489" + }, + "sarscov2_vcf_bgzip_compress": { + "content": [ + { + "0": [ + [ + { + "id": "bgzip_test" + }, + "bgzip_test.vcf.gz:md5,8e722884ffb75155212a3fc053918766" + ] + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ], + "gzi": [ + + ], + "output": [ + [ + { + "id": "bgzip_test" + }, + "bgzip_test.vcf.gz:md5,8e722884ffb75155212a3fc053918766" + ] + ], + "versions": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ] + } + ], + "timestamp": "2024-02-19T14:52:03.706028" + }, + "sarscov2_vcf_bgzip_compress_gzi": { + "content": [ + { + "0": [ + [ + { + "id": "gzi_compress_test" + }, + "gzi_compress_test.vcf.gz:md5,8e722884ffb75155212a3fc053918766" + ] + ], + "1": [ + [ + { + "id": "gzi_compress_test" + }, + "gzi_compress_test.vcf.gz.gzi:md5,26fd00d4e26141cd11561f6e7d4a2ad0" + ] + ], + "2": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ], + "gzi": [ + [ + { + "id": "gzi_compress_test" + }, + "gzi_compress_test.vcf.gz.gzi:md5,26fd00d4e26141cd11561f6e7d4a2ad0" + ] + ], + "output": [ + [ + { + "id": "gzi_compress_test" + }, + "gzi_compress_test.vcf.gz:md5,8e722884ffb75155212a3fc053918766" + ] + ], + "versions": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ] + } + ], + "timestamp": "2024-02-19T14:52:29.271494" + }, + "bgzip_test": { + "content": [ + "bgzip_test.vcf.gz" + ], + "timestamp": "2024-02-19T14:52:03.768295" + }, + "bedgz_test": { + "content": [ + "bedgz_test.bed" + ], + "timestamp": "2024-02-19T14:52:12.453855" + }, + "sarscov2_vcf_bgzip_compress_stub": { + "content": [ + { + "0": [ + [ + { + "id": "test_stub" + }, + "test_stub.vcf.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "1": [ + [ + { + "id": "test_stub" + }, + "test_stub.vcf.gz.gzi:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ], + "gzi": [ + [ + { + "id": "test_stub" + }, + "test_stub.vcf.gz.gzi:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "output": [ + [ + { + "id": "test_stub" + }, + "test_stub.vcf.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "versions": [ + "versions.yml:md5,e023292de6ee109a44fc67475d658174" + ] + } + ], + "timestamp": "2024-02-19T14:52:20.769619" + } +} \ No newline at end of file diff --git a/modules/nf-core/tabix/bgzip/tests/tags.yml b/modules/nf-core/tabix/bgzip/tests/tags.yml new file mode 100644 index 00000000..de0eec86 --- /dev/null +++ b/modules/nf-core/tabix/bgzip/tests/tags.yml @@ -0,0 +1,2 @@ +tabix/bgzip: + - "modules/nf-core/tabix/bgzip/**" diff --git a/modules/nf-core/tabix/bgzip/tests/vcf_none.config b/modules/nf-core/tabix/bgzip/tests/vcf_none.config new file mode 100644 index 00000000..f3a3c467 --- /dev/null +++ b/modules/nf-core/tabix/bgzip/tests/vcf_none.config @@ -0,0 +1,5 @@ +process { + withName: TABIX_BGZIP { + ext.args = '' + } +} diff --git a/modules/nf-core/untar/tests/main.nf.test b/modules/nf-core/untar/tests/main.nf.test new file mode 100644 index 00000000..2a7c97bf --- /dev/null +++ b/modules/nf-core/untar/tests/main.nf.test @@ -0,0 +1,47 @@ +nextflow_process { + + name "Test Process UNTAR" + script "../main.nf" + process "UNTAR" + tag "modules" + tag "modules_nfcore" + tag "untar" + test("test_untar") { + + when { + process { + """ + input[0] = [ [], file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/kraken2.tar.gz', checkIfExists: true) ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out.untar).match("test_untar") }, + ) + } + + } + + test("test_untar_onlyfiles") { + + when { + process { + """ + input[0] = [ [], file(params.modules_testdata_base_path + 'generic/tar/hello.tar.gz', checkIfExists: true) ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out.untar).match("test_untar_onlyfiles") }, + ) + } + + } + +} diff --git a/modules/nf-core/untar/tests/main.nf.test.snap b/modules/nf-core/untar/tests/main.nf.test.snap new file mode 100644 index 00000000..64550292 --- /dev/null +++ b/modules/nf-core/untar/tests/main.nf.test.snap @@ -0,0 +1,42 @@ +{ + "test_untar_onlyfiles": { + "content": [ + [ + [ + [ + + ], + [ + "hello.txt:md5,e59ff97941044f85df5297e1c302d260" + ] + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T11:49:41.320643" + }, + "test_untar": { + "content": [ + [ + [ + [ + + ], + [ + "hash.k2d:md5,8b8598468f54a7087c203ad0190555d9", + "opts.k2d:md5,a033d00cf6759407010b21700938f543", + "taxo.k2d:md5,094d5891cdccf2f1468088855c214b2c" + ] + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T11:49:33.795172" + } +} \ No newline at end of file diff --git a/modules/nf-core/untar/tests/tags.yml b/modules/nf-core/untar/tests/tags.yml new file mode 100644 index 00000000..feb6f15c --- /dev/null +++ b/modules/nf-core/untar/tests/tags.yml @@ -0,0 +1,2 @@ +untar: + - modules/nf-core/untar/** diff --git a/nextflow.config b/nextflow.config index e3c171be..f41aeaef 100644 --- a/nextflow.config +++ b/nextflow.config @@ -10,204 +10,204 @@ params { // Input options - input = null + input = null // Annotation options - annotation_tool = 'pyrodigal' - save_annotations = false - - annotation_prodigal_singlemode = false - annotation_prodigal_closed = false - annotation_prodigal_transtable = 11 - annotation_prodigal_forcenonsd = false - - annotation_pyrodigal_singlemode = false - annotation_pyrodigal_closed = false - annotation_pyrodigal_transtable = 11 - annotation_pyrodigal_forcenonsd = false - - annotation_bakta_db_localpath = null - annotation_bakta_db_downloadtype = 'full' - annotation_bakta_singlemode = false - annotation_bakta_mincontiglen = 1 - annotation_bakta_translationtable = 11 - annotation_bakta_gram = '?' - annotation_bakta_complete = false - annotation_bakta_renamecontigheaders = false - annotation_bakta_compliant = false - annotation_bakta_trna = false - annotation_bakta_tmrna = false - annotation_bakta_rrna = false - annotation_bakta_ncrna = false - annotation_bakta_ncrnaregion = false - annotation_bakta_crispr = false - annotation_bakta_skipcds = false - annotation_bakta_pseudo = false - annotation_bakta_skipsorf = false - annotation_bakta_gap = false - annotation_bakta_ori = false - annotation_bakta_activate_plot = false - - annotation_prokka_singlemode = false - annotation_prokka_rawproduct = false - annotation_prokka_kingdom = 'Bacteria' - annotation_prokka_gcode = 11 - annotation_prokka_cdsrnaolap = false - annotation_prokka_rnammer = false - annotation_prokka_mincontiglen = 1 - annotation_prokka_evalue = 0.000001 - annotation_prokka_coverage = 80 - annotation_prokka_compliant = true - annotation_prokka_addgenes = false - annotation_prokka_retaincontigheaders = false + annotation_tool = 'pyrodigal' + save_annotations = false + + annotation_prodigal_singlemode = false + annotation_prodigal_closed = false + annotation_prodigal_transtable = 11 + annotation_prodigal_forcenonsd = false + + annotation_pyrodigal_singlemode = false + annotation_pyrodigal_closed = false + annotation_pyrodigal_transtable = 11 + annotation_pyrodigal_forcenonsd = false + + annotation_bakta_db_localpath = null + annotation_bakta_db_downloadtype = 'full' + annotation_bakta_singlemode = false + annotation_bakta_mincontiglen = 1 + annotation_bakta_translationtable = 11 + annotation_bakta_gram = '?' + annotation_bakta_complete = false + annotation_bakta_renamecontigheaders = false + annotation_bakta_compliant = false + annotation_bakta_trna = false + annotation_bakta_tmrna = false + annotation_bakta_rrna = false + annotation_bakta_ncrna = false + annotation_bakta_ncrnaregion = false + annotation_bakta_crispr = false + annotation_bakta_skipcds = false + annotation_bakta_pseudo = false + annotation_bakta_skipsorf = false + annotation_bakta_gap = false + annotation_bakta_ori = false + annotation_bakta_activate_plot = false + + annotation_prokka_singlemode = false + annotation_prokka_rawproduct = false + annotation_prokka_kingdom = 'Bacteria' + annotation_prokka_gcode = 11 + annotation_prokka_cdsrnaolap = false + annotation_prokka_rnammer = false + annotation_prokka_mincontiglen = 1 + annotation_prokka_evalue = 0.000001 + annotation_prokka_coverage = 80 + annotation_prokka_compliant = true + annotation_prokka_addgenes = false + annotation_prokka_retaincontigheaders = false // Database downloading options - save_databases = false + save_databases = false // AMP options - run_amp_screening = false + run_amp_screening = false - amp_skip_amplify = false + amp_skip_amplify = false - amp_skip_macrel = false + amp_skip_macrel = false - amp_skip_ampir = false - amp_ampir_model = 'precursor' - amp_ampir_minlength = 10 + amp_skip_ampir = false + amp_ampir_model = 'precursor' + amp_ampir_minlength = 10 - amp_skip_hmmsearch = false - amp_hmmsearch_models = null - amp_hmmsearch_savealignments = false - amp_hmmsearch_savetargets = false - amp_hmmsearch_savedomains = false + amp_skip_hmmsearch = false + amp_hmmsearch_models = null + amp_hmmsearch_savealignments = false + amp_hmmsearch_savetargets = false + amp_hmmsearch_savedomains = false - amp_ampcombi_db = null - amp_ampcombi_cutoff = 0 + amp_ampcombi_db = null + amp_ampcombi_cutoff = 0 // ARG options - run_arg_screening = false - - arg_skip_fargene = false - arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' - arg_fargene_savetmpfiles = false - arg_fargene_minorflength = 90 - arg_fargene_score = null - arg_fargene_translationformat = 'pearson' - arg_fargene_orffinder = false - - arg_skip_rgi = false - arg_rgi_savejson = false - arg_rgi_savetmpfiles = false - arg_rgi_alignmenttool = 'BLAST' - arg_rgi_includeloose = true - arg_rgi_excludenudge = true - arg_rgi_lowquality = false - arg_rgi_data = 'NA' - - arg_skip_amrfinderplus = false - arg_amrfinderplus_db = null - arg_amrfinderplus_identmin = -1 - arg_amrfinderplus_coveragemin = 0.5 - arg_amrfinderplus_translationtable = 11 - arg_amrfinderplus_plus = false - arg_amrfinderplus_name = false - - arg_skip_deeparg = false - arg_deeparg_data = null - arg_deeparg_data_version = 2 // Make sure to update on module version bump! - arg_deeparg_model = 'LS' - arg_deeparg_minprob = 0.8 - arg_deeparg_alignmentidentity = 50 - arg_deeparg_alignmentevalue = 1e-10 - arg_deeparg_alignmentoverlap = 0.8 - arg_deeparg_numalignmentsperentry = 1000 - - arg_skip_abricate = false - arg_abricate_db = 'ncbi' - arg_abricate_minid = 80 - arg_abricate_mincov = 80 - - arg_hamronization_summarizeformat = 'tsv' + run_arg_screening = false + + arg_skip_fargene = false + arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' + arg_fargene_savetmpfiles = false + arg_fargene_minorflength = 90 + arg_fargene_score = null + arg_fargene_translationformat = 'pearson' + arg_fargene_orffinder = false + + arg_skip_rgi = false + arg_rgi_savejson = false + arg_rgi_savetmpfiles = false + arg_rgi_alignmenttool = 'BLAST' + arg_rgi_includeloose = false + arg_rgi_includenudge = false + arg_rgi_lowquality = false + arg_rgi_data = 'NA' + + arg_skip_amrfinderplus = false + arg_amrfinderplus_db = null + arg_amrfinderplus_identmin = -1 + arg_amrfinderplus_coveragemin = 0.5 + arg_amrfinderplus_translationtable = 11 + arg_amrfinderplus_plus = false + arg_amrfinderplus_name = false + + arg_skip_deeparg = false + arg_deeparg_data = null + arg_deeparg_data_version = 2 // Make sure to update on module version bump! + arg_deeparg_model = 'LS' + arg_deeparg_minprob = 0.8 + arg_deeparg_alignmentidentity = 50 + arg_deeparg_alignmentevalue = 1e-10 + arg_deeparg_alignmentoverlap = 0.8 + arg_deeparg_numalignmentsperentry = 1000 + + arg_skip_abricate = false + arg_abricate_db = 'ncbi' + arg_abricate_minid = 80 + arg_abricate_mincov = 80 + + arg_hamronization_summarizeformat = 'tsv' // BGC options - run_bgc_screening = false - - bgc_skip_antismash = false - bgc_antismash_databases = null - bgc_antismash_installationdirectory = null - bgc_antismash_cbgeneral = false - bgc_antismash_cbknownclusters = false - bgc_antismash_cbsubclusters = false - bgc_antismash_smcogtrees = false - bgc_antismash_ccmibig = false - bgc_antismash_contigminlength = 1000 - bgc_antismash_hmmdetectionstrictness = 'relaxed' - bgc_antismash_taxon = 'bacteria' - bgc_antismash_sampleminlength = 1000 - - bgc_skip_deepbgc = false - bgc_deepbgc_database = null - bgc_deepbgc_score = 0.5 - bgc_deepbgc_prodigalsinglemode = false - bgc_deepbgc_mergemaxproteingap = 0 - bgc_deepbgc_mergemaxnuclgap = 0 - bgc_deepbgc_minnucl = 1 - bgc_deepbgc_minproteins = 1 - bgc_deepbgc_mindomains = 1 - bgc_deepbgc_minbiodomains = 0 - bgc_deepbgc_classifierscore = 0.5 - - bgc_skip_gecco = false - bgc_gecco_cds = 3 - bgc_gecco_threshold = 0.8 - bgc_gecco_pfilter = 0.000000001 - bgc_gecco_edgedistance = 0 - bgc_gecco_mask = false - - bgc_skip_hmmsearch = false - bgc_hmmsearch_models = null - bgc_hmmsearch_savealignments = false - bgc_hmmsearch_savetargets = false - bgc_hmmsearch_savedomains = false + run_bgc_screening = false + + bgc_skip_antismash = false + bgc_antismash_databases = null + bgc_antismash_installationdirectory = null + bgc_antismash_cbgeneral = false + bgc_antismash_cbknownclusters = false + bgc_antismash_cbsubclusters = false + bgc_antismash_smcogtrees = false + bgc_antismash_ccmibig = false + bgc_antismash_contigminlength = 1000 + bgc_antismash_hmmdetectionstrictness = 'relaxed' + bgc_antismash_taxon = 'bacteria' + bgc_antismash_sampleminlength = 1000 + + bgc_skip_deepbgc = false + bgc_deepbgc_database = null + bgc_deepbgc_score = 0.5 + bgc_deepbgc_prodigalsinglemode = false + bgc_deepbgc_mergemaxproteingap = 0 + bgc_deepbgc_mergemaxnuclgap = 0 + bgc_deepbgc_minnucl = 1 + bgc_deepbgc_minproteins = 1 + bgc_deepbgc_mindomains = 1 + bgc_deepbgc_minbiodomains = 0 + bgc_deepbgc_classifierscore = 0.5 + + bgc_skip_gecco = false + bgc_gecco_cds = 3 + bgc_gecco_threshold = 0.8 + bgc_gecco_pfilter = 0.000000001 + bgc_gecco_edgedistance = 0 + bgc_gecco_mask = false + + bgc_skip_hmmsearch = false + bgc_hmmsearch_models = null + bgc_hmmsearch_savealignments = false + bgc_hmmsearch_savetargets = false + bgc_hmmsearch_savedomains = false // MultiQC options - multiqc_config = null - multiqc_title = null - multiqc_logo = null - max_multiqc_email_size = '25.MB' - multiqc_methods_description = null + multiqc_config = null + multiqc_title = null + multiqc_logo = null + max_multiqc_email_size = '25.MB' + multiqc_methods_description = null // Boilerplate options - outdir = null - publish_dir_mode = 'copy' - email = null - email_on_fail = null - plaintext_email = false - monochrome_logs = false - hook_url = null - help = false - version = false + outdir = null + publish_dir_mode = 'copy' + email = null + email_on_fail = null + plaintext_email = false + monochrome_logs = false + hook_url = null + help = false + version = false // Config options - config_profile_name = null - config_profile_description = null - custom_config_version = 'master' - custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" - config_profile_contact = null - config_profile_url = null + config_profile_name = null + config_profile_description = null + custom_config_version = 'master' + custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" + config_profile_contact = null + config_profile_url = null // Max resource options // Defaults only, expecting to be overwritten - max_memory = '128.GB' - max_cpus = 16 - max_time = '240.h' + max_memory = '128.GB' + max_cpus = 16 + max_time = '240.h' // Schema validation default options - validationFailUnrecognisedParams = false - validationLenientMode = false - validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta' - validationShowHiddenParams = false - validate_params = true + validationFailUnrecognisedParams = false + validationLenientMode = false + validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta' + validationShowHiddenParams = false + validate_params = true } diff --git a/nextflow.config_old b/nextflow.config_old new file mode 100644 index 00000000..f41aeaef --- /dev/null +++ b/nextflow.config_old @@ -0,0 +1,425 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + nf-core/funcscan Nextflow config file +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Default config options for all compute environments +---------------------------------------------------------------------------------------- +*/ + +// Global default params, used in configs +params { + + // Input options + input = null + + // Annotation options + annotation_tool = 'pyrodigal' + save_annotations = false + + annotation_prodigal_singlemode = false + annotation_prodigal_closed = false + annotation_prodigal_transtable = 11 + annotation_prodigal_forcenonsd = false + + annotation_pyrodigal_singlemode = false + annotation_pyrodigal_closed = false + annotation_pyrodigal_transtable = 11 + annotation_pyrodigal_forcenonsd = false + + annotation_bakta_db_localpath = null + annotation_bakta_db_downloadtype = 'full' + annotation_bakta_singlemode = false + annotation_bakta_mincontiglen = 1 + annotation_bakta_translationtable = 11 + annotation_bakta_gram = '?' + annotation_bakta_complete = false + annotation_bakta_renamecontigheaders = false + annotation_bakta_compliant = false + annotation_bakta_trna = false + annotation_bakta_tmrna = false + annotation_bakta_rrna = false + annotation_bakta_ncrna = false + annotation_bakta_ncrnaregion = false + annotation_bakta_crispr = false + annotation_bakta_skipcds = false + annotation_bakta_pseudo = false + annotation_bakta_skipsorf = false + annotation_bakta_gap = false + annotation_bakta_ori = false + annotation_bakta_activate_plot = false + + annotation_prokka_singlemode = false + annotation_prokka_rawproduct = false + annotation_prokka_kingdom = 'Bacteria' + annotation_prokka_gcode = 11 + annotation_prokka_cdsrnaolap = false + annotation_prokka_rnammer = false + annotation_prokka_mincontiglen = 1 + annotation_prokka_evalue = 0.000001 + annotation_prokka_coverage = 80 + annotation_prokka_compliant = true + annotation_prokka_addgenes = false + annotation_prokka_retaincontigheaders = false + + // Database downloading options + save_databases = false + + // AMP options + run_amp_screening = false + + amp_skip_amplify = false + + amp_skip_macrel = false + + amp_skip_ampir = false + amp_ampir_model = 'precursor' + amp_ampir_minlength = 10 + + amp_skip_hmmsearch = false + amp_hmmsearch_models = null + amp_hmmsearch_savealignments = false + amp_hmmsearch_savetargets = false + amp_hmmsearch_savedomains = false + + amp_ampcombi_db = null + amp_ampcombi_cutoff = 0 + + // ARG options + run_arg_screening = false + + arg_skip_fargene = false + arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' + arg_fargene_savetmpfiles = false + arg_fargene_minorflength = 90 + arg_fargene_score = null + arg_fargene_translationformat = 'pearson' + arg_fargene_orffinder = false + + arg_skip_rgi = false + arg_rgi_savejson = false + arg_rgi_savetmpfiles = false + arg_rgi_alignmenttool = 'BLAST' + arg_rgi_includeloose = false + arg_rgi_includenudge = false + arg_rgi_lowquality = false + arg_rgi_data = 'NA' + + arg_skip_amrfinderplus = false + arg_amrfinderplus_db = null + arg_amrfinderplus_identmin = -1 + arg_amrfinderplus_coveragemin = 0.5 + arg_amrfinderplus_translationtable = 11 + arg_amrfinderplus_plus = false + arg_amrfinderplus_name = false + + arg_skip_deeparg = false + arg_deeparg_data = null + arg_deeparg_data_version = 2 // Make sure to update on module version bump! + arg_deeparg_model = 'LS' + arg_deeparg_minprob = 0.8 + arg_deeparg_alignmentidentity = 50 + arg_deeparg_alignmentevalue = 1e-10 + arg_deeparg_alignmentoverlap = 0.8 + arg_deeparg_numalignmentsperentry = 1000 + + arg_skip_abricate = false + arg_abricate_db = 'ncbi' + arg_abricate_minid = 80 + arg_abricate_mincov = 80 + + arg_hamronization_summarizeformat = 'tsv' + + // BGC options + run_bgc_screening = false + + bgc_skip_antismash = false + bgc_antismash_databases = null + bgc_antismash_installationdirectory = null + bgc_antismash_cbgeneral = false + bgc_antismash_cbknownclusters = false + bgc_antismash_cbsubclusters = false + bgc_antismash_smcogtrees = false + bgc_antismash_ccmibig = false + bgc_antismash_contigminlength = 1000 + bgc_antismash_hmmdetectionstrictness = 'relaxed' + bgc_antismash_taxon = 'bacteria' + bgc_antismash_sampleminlength = 1000 + + bgc_skip_deepbgc = false + bgc_deepbgc_database = null + bgc_deepbgc_score = 0.5 + bgc_deepbgc_prodigalsinglemode = false + bgc_deepbgc_mergemaxproteingap = 0 + bgc_deepbgc_mergemaxnuclgap = 0 + bgc_deepbgc_minnucl = 1 + bgc_deepbgc_minproteins = 1 + bgc_deepbgc_mindomains = 1 + bgc_deepbgc_minbiodomains = 0 + bgc_deepbgc_classifierscore = 0.5 + + bgc_skip_gecco = false + bgc_gecco_cds = 3 + bgc_gecco_threshold = 0.8 + bgc_gecco_pfilter = 0.000000001 + bgc_gecco_edgedistance = 0 + bgc_gecco_mask = false + + bgc_skip_hmmsearch = false + bgc_hmmsearch_models = null + bgc_hmmsearch_savealignments = false + bgc_hmmsearch_savetargets = false + bgc_hmmsearch_savedomains = false + + // MultiQC options + multiqc_config = null + multiqc_title = null + multiqc_logo = null + max_multiqc_email_size = '25.MB' + multiqc_methods_description = null + + // Boilerplate options + outdir = null + publish_dir_mode = 'copy' + email = null + email_on_fail = null + plaintext_email = false + monochrome_logs = false + hook_url = null + help = false + version = false + + // Config options + config_profile_name = null + config_profile_description = null + custom_config_version = 'master' + custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" + config_profile_contact = null + config_profile_url = null + + // Max resource options + // Defaults only, expecting to be overwritten + max_memory = '128.GB' + max_cpus = 16 + max_time = '240.h' + + // Schema validation default options + validationFailUnrecognisedParams = false + validationLenientMode = false + validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta' + validationShowHiddenParams = false + validate_params = true + +} + +// Load base.config by default for all pipelines +includeConfig 'conf/base.config' + +// Load nf-core custom profiles from different Institutions +try { + includeConfig "${params.custom_config_base}/nfcore_custom.config" +} catch (Exception e) { + System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") +} + +// Load nf-core/funcscan custom profiles from different institutions. + +try { + includeConfig "${params.custom_config_base}/pipeline/funcscan.config" +} catch (Exception e) { + System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") +} + +profiles { + debug { + dumpHashes = true + process.beforeScript = 'echo $HOSTNAME' + cleanup = false + nextflow.enable.configProcessNamesValidation = true + } + conda { + conda.enabled = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + channels = ['conda-forge', 'bioconda', 'defaults'] + apptainer.enabled = false + } + mamba { + conda.enabled = true + conda.useMamba = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + } + docker { + conda.enabled = false + docker.enabled = true + conda.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + docker.runOptions = '-u $(id -u):$(id -g)' + } + arm { + docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + } + singularity { + singularity.enabled = true + singularity.autoMounts = true + conda.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + } + podman { + podman.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + } + shifter { + shifter.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + } + charliecloud { + charliecloud.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + apptainer.enabled = false + } + apptainer { + apptainer.enabled = true + apptainer.autoMounts = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + } + gitpod { + executor.name = 'local' + executor.cpus = 4 + executor.memory = 8.GB + } + test { includeConfig 'conf/test.config' } + test_bgc { includeConfig 'conf/test_bgc.config' } + test_full { includeConfig 'conf/test_full.config' } + test_deeparg { includeConfig 'conf/test_deeparg.config' } + test_nothing { includeConfig 'conf/test_nothing.config' } +} + +// Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile +// Will not be used unless Apptainer / Docker / Podman / Singularity are enabled +// Set to your registry if you have a mirror of containers +apptainer.registry = 'quay.io' +docker.registry = 'quay.io' +podman.registry = 'quay.io' +singularity.registry = 'quay.io' + +// Nextflow plugins +plugins { + id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet +} + +// Export these variables to prevent local Python/R libraries from conflicting with those in the container +// The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. +// See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. + +env { + PYTHONNOUSERSITE = 1 + R_PROFILE_USER = "/.Rprofile" + R_ENVIRON_USER = "/.Renviron" + JULIA_DEPOT_PATH = "/usr/local/share/julia" +} + +// Capture exit codes from upstream processes when piping +process.shell = ['/bin/bash', '-euo', 'pipefail'] + +// Disable process selector warnings by default. Use debug profile to enable warnings. +nextflow.enable.configProcessNamesValidation = false + +def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') +timeline { + enabled = true + file = "${params.outdir}/pipeline_info/execution_timeline_${trace_timestamp}.html" +} +report { + enabled = true + file = "${params.outdir}/pipeline_info/execution_report_${trace_timestamp}.html" +} +trace { + enabled = true + file = "${params.outdir}/pipeline_info/execution_trace_${trace_timestamp}.txt" +} +dag { + enabled = true + file = "${params.outdir}/pipeline_info/pipeline_dag_${trace_timestamp}.html" +} + +manifest { + name = 'nf-core/funcscan' + author = """Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates""" + homePage = 'https://github.com/nf-core/funcscan' + description = """Pipeline for screening for functional components of assembled contigs""" + mainScript = 'main.nf' + nextflowVersion = '!>=23.04.0' + version = '1.1.5dev' + doi = '10.5281/zenodo.7643099' +} + +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' + +// Function to ensure that resource requirements don't go beyond +// a maximum limit +def check_max(obj, type) { + if (type == 'memory') { + try { + if (obj.compareTo(params.max_memory as nextflow.util.MemoryUnit) == 1) + return params.max_memory as nextflow.util.MemoryUnit + else + return obj + } catch (all) { + println " ### ERROR ### Max memory '${params.max_memory}' is not valid! Using default value: $obj" + return obj + } + } else if (type == 'time') { + try { + if (obj.compareTo(params.max_time as nextflow.util.Duration) == 1) + return params.max_time as nextflow.util.Duration + else + return obj + } catch (all) { + println " ### ERROR ### Max time '${params.max_time}' is not valid! Using default value: $obj" + return obj + } + } else if (type == 'cpus') { + try { + return Math.min( obj, params.max_cpus as int ) + } catch (all) { + println " ### ERROR ### Max cpus '${params.max_cpus}' is not valid! Using default value: $obj" + return obj + } + } +} diff --git a/nextflow_schema.json b/nextflow_schema.json index fad35a53..08b818e1 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -737,13 +737,15 @@ "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-ad", + "default": false }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." + "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", + "default": false }, "arg_rgi_alignmenttool": { "type": "string", @@ -756,22 +758,23 @@ "arg_rgi_includeloose": { "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", - "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --exclude_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--include_loose`", + "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--include_loose`", "fa_icon": "far fa-hand-scissors", - "default": true + "default": false }, - "arg_rgi_excludenudge": { + "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", - "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--exclude_nudge`", + "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--include_nudge`", "fa_icon": "fas fa-hand-scissors", - "default": true + "default": false }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--low_quality`", - "fa_icon": "fas fa-angle-double-down" + "fa_icon": "fas fa-angle-double-down", + "default": false }, "arg_rgi_data": { "type": "string", @@ -780,6 +783,13 @@ "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--data`", "enum": ["NA", "wgs", "plasmid", "chromosome"], "fa_icon": "fas fa-database" + }, + "arg_rgi_split_prodigal_jobs": { + "type": "boolean", + "description": "Run multiple prodigal jobs simultaneously for contigs in a fasta file.", + "help_text": "Modifies tool parameter:\n> - RGI: `--split_prodigal_jobs`", + "fa_icon": "fas fa-angle-double-down", + "default": true } }, "fa_icon": "fas fa-tools" diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 5131454d..b5fb5845 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -25,36 +25,36 @@ workflow AMP { // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution // to ensure annotation is executed! - ch_faa_for_amplify = faa - ch_faa_for_amp_hmmsearch = faa - ch_faa_for_ampir = faa - ch_faa_for_ampcombi = faa + ch_faa_for_amplify = faa + ch_faa_for_amp_hmmsearch = faa + ch_faa_for_ampir = faa + ch_faa_for_ampcombi = faa // AMPLIFY if ( !params.amp_skip_amplify ) { AMPLIFY_PREDICT ( ch_faa_for_amplify, [] ) - ch_versions = ch_versions.mix(AMPLIFY_PREDICT.out.versions) - ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(AMPLIFY_PREDICT.out.tsv) + ch_versions = ch_versions.mix( AMPLIFY_PREDICT.out.versions ) + ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix( AMPLIFY_PREDICT.out.tsv ) } // MACREL if ( !params.amp_skip_macrel ) { MACREL_CONTIGS ( contigs ) - ch_versions = ch_versions.mix(MACREL_CONTIGS.out.versions) + ch_versions = ch_versions.mix( MACREL_CONTIGS.out.versions ) GUNZIP_MACREL_PRED ( MACREL_CONTIGS.out.amp_prediction ) GUNZIP_MACREL_ORFS ( MACREL_CONTIGS.out.all_orfs ) - ch_versions = ch_versions.mix(GUNZIP_MACREL_PRED.out.versions) - ch_versions = ch_versions.mix(GUNZIP_MACREL_ORFS.out.versions) - ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(GUNZIP_MACREL_PRED.out.gunzip) - ch_macrel_faa = ch_macrel_faa.mix(GUNZIP_MACREL_ORFS.out.gunzip) - ch_faa_for_ampcombi = ch_faa_for_ampcombi.mix(ch_macrel_faa) + ch_versions = ch_versions.mix( GUNZIP_MACREL_PRED.out.versions ) + ch_versions = ch_versions.mix( GUNZIP_MACREL_ORFS.out.versions ) + ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix( GUNZIP_MACREL_PRED.out.gunzip ) + ch_macrel_faa = ch_macrel_faa.mix( GUNZIP_MACREL_ORFS.out.gunzip ) + ch_faa_for_ampcombi = ch_faa_for_ampcombi.mix( ch_macrel_faa ) } // AMPIR if ( !params.amp_skip_ampir ) { AMPIR ( ch_faa_for_ampir, params.amp_ampir_model, params.amp_ampir_minlength, 0.0 ) - ch_versions = ch_versions.mix(AMPIR.out.versions) - ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(AMPIR.out.amps_tsv) + ch_versions = ch_versions.mix( AMPIR.out.versions ) + ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix( AMPIR.out.amps_tsv ) } // HMMSEARCH @@ -64,13 +64,12 @@ workflow AMP { ch_amp_hmm_models_meta = ch_amp_hmm_models .map { file -> - def meta = [:] + def meta = [:] meta['id'] = file.extension == 'gz' ? file.name - '.hmm.gz' : file.name - '.hmm' - [ meta, file ] } - ch_in_for_amp_hmmsearch = ch_faa_for_amp_hmmsearch.combine(ch_amp_hmm_models_meta) + ch_in_for_amp_hmmsearch = ch_faa_for_amp_hmmsearch.combine( ch_amp_hmm_models_meta ) .map { meta_faa, faa, meta_hmm, hmm -> def meta_new = [:] @@ -80,7 +79,7 @@ workflow AMP { } AMP_HMMER_HMMSEARCH ( ch_in_for_amp_hmmsearch ) - ch_versions = ch_versions.mix(AMP_HMMER_HMMSEARCH.out.versions) + ch_versions = ch_versions.mix( AMP_HMMER_HMMSEARCH.out.versions ) } //AMPCOMBI @@ -97,13 +96,13 @@ workflow AMP { .fromPath( params.amp_ampcombi_db, checkIfExists: true ) } else { DRAMP_DOWNLOAD() - ch_versions = ch_versions.mix(DRAMP_DOWNLOAD.out.versions) + ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db } AMPCOMBI( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_ampcombi_input_db ) - ch_versions = ch_versions.mix(AMPCOMBI.out.versions) - ch_ampcombi_summaries = ch_ampcombi_summaries.mix(AMPCOMBI.out.csv) + ch_versions = ch_versions.mix( AMPCOMBI.out.versions ) + ch_ampcombi_summaries = ch_ampcombi_summaries.mix( AMPCOMBI.out.csv ) //AMPCOMBI concatenation ch_ampcombi_summaries_out = ch_ampcombi_summaries @@ -112,13 +111,12 @@ workflow AMP { summary: it[1] } - ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary']) - .combine(ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true)) + ch_tabix_input = Channel.of( [ 'id':'ampcombi_complete_summary' ] ) + .combine( ch_ampcombi_summaries_out.summary.collectFile( name: 'ampcombi_complete_summary.csv', keepHeader:true ) ) - TABIX_BGZIP(ch_tabix_input) - ch_versions = ch_versions.mix(TABIX_BGZIP.out.versions) + TABIX_BGZIP( ch_tabix_input ) + ch_versions = ch_versions.mix( TABIX_BGZIP.out.versions ) emit: versions = ch_versions - } diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 17945a7c..f1f5ac38 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -5,21 +5,23 @@ include { ABRICATE_RUN } from '../../modules/nf-core/abricate/run/main' include { AMRFINDERPLUS_UPDATE } from '../../modules/nf-core/amrfinderplus/update/main' include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfinderplus/run/main' -include { FARGENE } from '../../modules/nf-core/fargene/main' include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' -include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' +include { FARGENE } from '../../modules/nf-core/fargene/main' include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' +include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' +include { UNTAR } from '../../modules/nf-core/untar/main' workflow ARG { take: contigs // tuple val(meta), path(contigs) - annotations // output from prokka + annotations main: ch_versions = Channel.empty() @@ -35,18 +37,18 @@ workflow ARG { .first() } else if ( !params.arg_skip_amrfinderplus && !params.arg_amrfinderplus_db ) { AMRFINDERPLUS_UPDATE( ) - ch_versions = ch_versions.mix(AMRFINDERPLUS_UPDATE.out.versions) + ch_versions = ch_versions.mix( AMRFINDERPLUS_UPDATE.out.versions ) ch_amrfinderplus_db = AMRFINDERPLUS_UPDATE.out.db } if ( !params.arg_skip_amrfinderplus ) { AMRFINDERPLUS_RUN ( contigs, ch_amrfinderplus_db ) - ch_versions = ch_versions.mix(AMRFINDERPLUS_RUN.out.versions) + ch_versions = ch_versions.mix( AMRFINDERPLUS_RUN.out.versions ) // Reporting HAMRONIZATION_AMRFINDERPLUS ( AMRFINDERPLUS_RUN.out.report, 'json', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) - ch_versions = ch_versions.mix(HAMRONIZATION_AMRFINDERPLUS.out.versions) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_AMRFINDERPLUS.out.json) + ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.json ) } // fARGene run @@ -55,7 +57,7 @@ workflow ARG { ch_fargene_classes = Channel.fromList( params.arg_fargene_hmmmodel.tokenize(',') ) ch_fargene_input = contigs - .combine(ch_fargene_classes) + .combine( ch_fargene_classes ) .map { meta, contigs, hmm_class -> def meta_new = meta.clone() @@ -68,25 +70,32 @@ workflow ARG { } FARGENE ( ch_fargene_input.contigs, ch_fargene_input.hmmclass ) - ch_versions = ch_versions.mix(FARGENE.out.versions) + ch_versions = ch_versions.mix( FARGENE.out.versions ) // Reporting // Note: currently hardcoding versions, has to be updated with every fARGene-update - HAMRONIZATION_FARGENE ( FARGENE.out.hmm.transpose(), 'json', '0.1', '0.1' ) - ch_versions = ch_versions.mix(HAMRONIZATION_FARGENE.out.versions) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_FARGENE.out.json) + HAMRONIZATION_FARGENE( FARGENE.out.hmm.transpose(), 'json', '0.1', '0.1' ) + ch_versions = ch_versions.mix( HAMRONIZATION_FARGENE.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_FARGENE.out.json ) } // RGI run if ( !params.arg_skip_rgi ) { - RGI_MAIN ( contigs ) - ch_versions = ch_versions.mix(RGI_MAIN.out.versions) + // Download and prepare CARD + ch_card = file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('data.tar.gz') + UNTAR ( [ [], file("data.tar.gz") ] ) + ch_versions = ch_versions.mix( UNTAR.out.versions ) + RGI_CARDANNOTATION ( UNTAR.out.untar.map{ it[1] } ) + ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) + + RGI_MAIN ( contigs, RGI_CARDANNOTATION.out.db, [] ) + ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) // Reporting HAMRONIZATION_RGI ( RGI_MAIN.out.tsv, 'json', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version ) - ch_versions = ch_versions.mix(HAMRONIZATION_RGI.out.versions) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_RGI.out.json) + ch_versions = ch_versions.mix( HAMRONIZATION_RGI.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_RGI.out.json ) } // DeepARG prepare download @@ -96,7 +105,7 @@ workflow ARG { .first() } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_data ) { DEEPARG_DOWNLOADDATA( ) - ch_versions = ch_versions.mix(DEEPARG_DOWNLOADDATA.out.versions) + ch_versions = ch_versions.mix( DEEPARG_DOWNLOADDATA.out.versions ) ch_deeparg_db = DEEPARG_DOWNLOADDATA.out.db } @@ -115,24 +124,24 @@ workflow ARG { .set { ch_input_for_deeparg } DEEPARG_PREDICT ( ch_input_for_deeparg, ch_deeparg_db ) - ch_versions = ch_versions.mix(DEEPARG_PREDICT.out.versions) + ch_versions = ch_versions.mix( DEEPARG_PREDICT.out.versions ) // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix(DEEPARG_PREDICT.out.potential_arg), 'json', '1.0.2', params.arg_deeparg_data_version ) - ch_versions = ch_versions.mix(HAMRONIZATION_DEEPARG.out.versions) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_DEEPARG.out.json) + HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_data_version ) + ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.json ) } // ABRicate run if ( !params.arg_skip_abricate ) { ABRICATE_RUN ( contigs ) - ch_versions = ch_versions.mix(ABRICATE_RUN.out.versions) + ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) - ch_versions = ch_versions.mix(HAMRONIZATION_ABRICATE.out.versions) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix(HAMRONIZATION_ABRICATE.out.json) + ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.json ) } ch_input_to_hamronization_summarize @@ -143,7 +152,7 @@ workflow ARG { .set { ch_input_for_hamronization_summarize } HAMRONIZATION_SUMMARIZE( ch_input_for_hamronization_summarize, params.arg_hamronization_summarizeformat ) - ch_versions = ch_versions.mix(HAMRONIZATION_SUMMARIZE.out.versions) + ch_versions = ch_versions.mix( HAMRONIZATION_SUMMARIZE.out.versions ) emit: versions = ch_versions diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 0745ea09..1ed8bdee 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -52,16 +52,16 @@ workflow BGC { ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/91bb8781c576967e23d2c5315dd4d43213575033/data/delete_me/antismash/modules.tar.gz" UNTAR_CSS ( [ [], ch_css_for_antismash ] ) - ch_versions = ch_versions.mix(UNTAR_CSS.out.versions) + ch_versions = ch_versions.mix( UNTAR_CSS.out.versions ) UNTAR_DETECTION ( [ [], ch_detection_for_antismash ] ) - ch_versions = ch_versions.mix(UNTAR_DETECTION.out.versions) + ch_versions = ch_versions.mix( UNTAR_DETECTION.out.versions ) UNTAR_MODULES ( [ [], ch_modules_for_antismash ] ) - ch_versions = ch_versions.mix(UNTAR_MODULES.out.versions) + ch_versions = ch_versions.mix( UNTAR_MODULES.out.versions ) ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES ( UNTAR_CSS.out.untar.map{ it[1] }, UNTAR_DETECTION.out.untar.map{ it[1] }, UNTAR_MODULES.out.untar.map{ it[1] } ) - ch_versions = ch_versions.mix(ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions) + ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions ) ch_antismash_databases = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database ch_antismash_directory = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir @@ -106,15 +106,15 @@ workflow BGC { } - ch_versions = ch_versions.mix(ANTISMASH_ANTISMASHLITE.out.versions) + ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) ch_antismashresults_for_combgc = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir - .mix(ANTISMASH_ANTISMASHLITE.out.gbk_input) + .mix( ANTISMASH_ANTISMASHLITE.out.gbk_input ) .groupTuple() .map{ meta, files -> [meta, files.flatten()] } - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(ch_antismashresults_for_combgc) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_antismashresults_for_combgc ) } // DEEPBGC @@ -127,12 +127,12 @@ workflow BGC { } else { DEEPBGC_DOWNLOAD() ch_deepbgc_database = DEEPBGC_DOWNLOAD.out.db - ch_versions = ch_versions.mix(DEEPBGC_DOWNLOAD.out.versions) + ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) } DEEPBGC_PIPELINE ( fna, ch_deepbgc_database) - ch_versions = ch_versions.mix(DEEPBGC_PIPELINE.out.versions) - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(DEEPBGC_PIPELINE.out.bgc_tsv) + ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) } // GECCO @@ -143,15 +143,15 @@ workflow BGC { } GECCO_RUN ( ch_gecco_input, [] ) - ch_versions = ch_versions.mix(GECCO_RUN.out.versions) + ch_versions = ch_versions.mix( GECCO_RUN.out.versions ) ch_geccoresults_for_combgc = GECCO_RUN.out.gbk - .mix(GECCO_RUN.out.clusters) + .mix( GECCO_RUN.out.clusters ) .groupTuple() .map{ meta, files -> - [meta, files.flatten()] + [ meta, files.flatten() ] } - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix(ch_geccoresults_for_combgc) + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_geccoresults_for_combgc ) } // HMMSEARCH @@ -177,14 +177,14 @@ workflow BGC { } BGC_HMMER_HMMSEARCH ( ch_in_for_bgc_hmmsearch ) - ch_versions = ch_versions.mix(BGC_HMMER_HMMSEARCH.out.versions) + ch_versions = ch_versions.mix( BGC_HMMER_HMMSEARCH.out.versions ) } // COMBGC COMBGC ( ch_bgcresults_for_combgc ) - ch_versions = ch_versions.mix(COMBGC.out.versions) + ch_versions = ch_versions.mix( COMBGC.out.versions ) - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true) + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) emit: versions = ch_versions diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 1afc3c5f..6576c042 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -15,9 +15,9 @@ include { paramsSummaryMap; validateParameters; paramsHelp; paramsSummaryLog; fr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) -ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() -ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() +ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) +ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() +ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) /* @@ -54,7 +54,8 @@ include { BIOAWK } from '../modules/nf-core/bioawk/main' include { PROKKA } from '../modules/nf-core/prokka/main' include { PRODIGAL as PRODIGAL_GFF } from '../modules/nf-core/prodigal/main' include { PRODIGAL as PRODIGAL_GBK } from '../modules/nf-core/prodigal/main' -include { PYRODIGAL } from '../modules/nf-core/pyrodigal/main' +include { PYRODIGAL as PYRODIGAL_GBK } from '../modules/nf-core/pyrodigal/main' +include { PYRODIGAL as PYRODIGAL_GFF } from '../modules/nf-core/pyrodigal/main' include { BAKTA_BAKTADBDOWNLOAD } from '../modules/nf-core/bakta/baktadbdownload/main' include { BAKTA_BAKTA } from '../modules/nf-core/bakta/bakta/main' @@ -84,16 +85,16 @@ workflow FUNCSCAN { } GUNZIP_FASTA_PREP ( fasta_prep.compressed ) - ch_versions = ch_versions.mix(GUNZIP_FASTA_PREP.out.versions) + ch_versions = ch_versions.mix( GUNZIP_FASTA_PREP.out.versions ) // Merge all the already uncompressed and newly compressed FASTAs here into // a single input channel for downstream ch_prepped_fastas = GUNZIP_FASTA_PREP.out.gunzip - .mix(fasta_prep.uncompressed) + .mix( fasta_prep.uncompressed ) // Add to meta the length of longest contig for downstream filtering BIOAWK ( ch_prepped_fastas ) - ch_versions = ch_versions.mix(BIOAWK.out.versions) + ch_versions = ch_versions.mix( BIOAWK.out.versions ) ch_prepped_input = ch_prepped_fastas .join( BIOAWK.out.longest ) @@ -115,9 +116,9 @@ workflow FUNCSCAN { if ( params.annotation_tool == "prodigal" ) { PRODIGAL_GFF ( ch_prepped_input, "gff" ) GUNZIP_PRODIGAL_FAA ( PRODIGAL_GFF.out.amino_acid_fasta ) - GUNZIP_PRODIGAL_FNA ( PRODIGAL_GFF.out.nucleotide_fasta) + GUNZIP_PRODIGAL_FNA ( PRODIGAL_GFF.out.nucleotide_fasta ) GUNZIP_PRODIGAL_GFF ( PRODIGAL_GFF.out.gene_annotations ) - ch_versions = ch_versions.mix(PRODIGAL_GFF.out.versions) + ch_versions = ch_versions.mix( PRODIGAL_GFF.out.versions ) ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip ch_annotation_gff = GUNZIP_PRODIGAL_GFF.out.gunzip @@ -125,22 +126,28 @@ workflow FUNCSCAN { if ( params.save_annotations == true ) { PRODIGAL_GBK ( ch_prepped_input, "gbk" ) - ch_versions = ch_versions.mix(PRODIGAL_GBK.out.versions) - ch_annotation_gbk = PRODIGAL_GBK.out.gene_annotations // Prodigal GBK output stays zipped because it is currently not used by any downstream subworkflow. + ch_versions = ch_versions.mix( PRODIGAL_GBK.out.versions ) + ch_annotation_gbk = PRODIGAL_GBK.out.gene_annotations // Prodigal GBK output stays zipped because it is currently not used by any downstream subworkflow. } } else if ( params.annotation_tool == "pyrodigal" ) { - PYRODIGAL ( ch_prepped_input ) - GUNZIP_PYRODIGAL_FAA ( PYRODIGAL.out.faa ) - GUNZIP_PYRODIGAL_FNA ( PYRODIGAL.out.fna) - GUNZIP_PYRODIGAL_GFF ( PYRODIGAL.out.gff ) - ch_versions = ch_versions.mix(PYRODIGAL.out.versions) + PYRODIGAL_GFF ( ch_prepped_input, "gff" ) + GUNZIP_PYRODIGAL_FAA ( PYRODIGAL_GFF.out.faa ) + GUNZIP_PYRODIGAL_FNA ( PYRODIGAL_GFF.out.fna ) + GUNZIP_PYRODIGAL_GFF ( PYRODIGAL_GFF.out.annotations ) + ch_versions = ch_versions.mix( PYRODIGAL_GFF.out.versions ) ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip ch_annotation_gff = GUNZIP_PYRODIGAL_GFF.out.gunzip - ch_annotation_gbk = Channel.empty() // Pyrodigal doesn't produce GBK + ch_annotation_gbk = Channel.empty() // Pyrodigal GBK and GFF output are mutually exclusive + + if ( params.save_annotations == true ) { + PYRODIGAL_GBK ( ch_prepped_input, "gbk" ) + ch_versions = ch_versions.mix( PYRODIGAL_GBK.out.versions ) + ch_annotation_gbk = PYRODIGAL_GBK.out.annotations // Pyrodigal GBK output stays zipped because it is currently not used by any downstream subworkflow. + } } else if ( params.annotation_tool == "prokka" ) { PROKKA ( ch_prepped_input, [], [] ) - ch_versions = ch_versions.mix(PROKKA.out.versions) + ch_versions = ch_versions.mix( PROKKA.out.versions ) ch_annotation_faa = PROKKA.out.faa ch_annotation_fna = PROKKA.out.fna ch_annotation_gff = PROKKA.out.gff @@ -149,17 +156,17 @@ workflow FUNCSCAN { // BAKTA prepare download if ( params.annotation_bakta_db_localpath ) { - ch_bakta_db = Channel + ch_bakta_db = Channel .fromPath( params.annotation_bakta_db_localpath ) .first() } else { BAKTA_BAKTADBDOWNLOAD ( ) - ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions ) - ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db ) + ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions ) + ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db ) } BAKTA_BAKTA ( ch_prepped_input, ch_bakta_db, [], [] ) - ch_versions = ch_versions.mix(BAKTA_BAKTA.out.versions) + ch_versions = ch_versions.mix( BAKTA_BAKTA.out.versions ) ch_annotation_faa = BAKTA_BAKTA.out.faa ch_annotation_fna = BAKTA_BAKTA.out.fna ch_annotation_gff = BAKTA_BAKTA.out.gff @@ -168,10 +175,10 @@ workflow FUNCSCAN { } else { - ch_annotation_faa = Channel.empty() - ch_annotation_fna = Channel.empty() - ch_annotation_gff = Channel.empty() - ch_annotation_gbk = Channel.empty() + ch_annotation_faa = Channel.empty() + ch_annotation_fna = Channel.empty() + ch_annotation_gff = Channel.empty() + ch_annotation_gbk = Channel.empty() } @@ -199,7 +206,7 @@ workflow FUNCSCAN { ARGs */ if ( params.run_arg_screening ) { - if (params.arg_skip_deeparg) { + if ( params.arg_skip_deeparg ) { ARG ( ch_prepped_input, [] ) } else { ARG ( @@ -212,7 +219,7 @@ workflow FUNCSCAN { } ) } - ch_versions = ch_versions.mix(ARG.out.versions) + ch_versions = ch_versions.mix( ARG.out.versions ) } /* @@ -245,24 +252,26 @@ workflow FUNCSCAN { // // Collate and save software versions // - softwareVersionsToYAML(ch_versions) - .collectFile(storeDir: "${params.outdir}/pipeline_info", name: 'nf_core_pipeline_software_mqc_versions.yml', sort: true, newLine: true) + softwareVersionsToYAML( ch_versions ) + .collectFile( storeDir: "${params.outdir}/pipeline_info", name: 'nf_core_pipeline_software_mqc_versions.yml', sort: true, newLine: true ) .set { ch_collated_versions } // // MODULE: MultiQC // - ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) - ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() - ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() - summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") - ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) + ch_multiqc_config = Channel.fromPath( "$projectDir/assets/multiqc_config.yml", checkIfExists: true ) + ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() + ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() + summary_params = paramsSummaryMap( workflow, parameters_schema: "nextflow_schema.json" ) + ch_workflow_summary = Channel.value( paramsSummaryMultiqc(summary_params) ) ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) - ch_methods_description = Channel.value(methodsDescriptionText(ch_multiqc_custom_methods_description)) - ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) - ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml')) - if(params.annotation_tool=='prokka'){ch_multiqc_files = ch_multiqc_files.mix( PROKKA.out.txt.collect{it[1]}.ifEmpty([])) } + ch_methods_description = Channel.value( methodsDescriptionText( ch_multiqc_custom_methods_description )) + ch_multiqc_files = ch_multiqc_files.mix( ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml') ) + ch_multiqc_files = ch_multiqc_files.mix( ch_collated_versions ) + ch_multiqc_files = ch_multiqc_files.mix( ch_methods_description.collectFile(name: 'methods_description_mqc.yaml') ) + if( params.annotation_tool=='prokka' ) { + ch_multiqc_files = ch_multiqc_files.mix( PROKKA.out.txt.collect{it[1]}.ifEmpty([]) ) + } MULTIQC ( ch_multiqc_files.collect(), From 8eb7eabe589ec41ae9d9c39056e7d3ccb0dc6280 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 26 Mar 2024 17:06:35 +0100 Subject: [PATCH 094/341] Fix config files --- conf/modules.config | 2 +- nextflow.config | 1 + workflows/funcscan.nf | 4 ++-- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 281c49f1..04ce4d19 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -280,7 +280,7 @@ process { "--data ${params.arg_rgi_data}", params.arg_rgi_includeloose ? '--include_loose' : '', params.arg_rgi_includenudge ? '--include_nudge' : '', - params.arg_rgi_lowquality ? '--low_quality' : '' + params.arg_rgi_lowquality ? '--low_quality' : '', params.arg_rgi_split_prodigal_jobs ? '--split_prodigal_jobs' : '' ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index f41aeaef..80960b29 100644 --- a/nextflow.config +++ b/nextflow.config @@ -103,6 +103,7 @@ params { arg_rgi_includenudge = false arg_rgi_lowquality = false arg_rgi_data = 'NA' + arg_rgi_split_prodigal_jobs = true arg_skip_amrfinderplus = false arg_amrfinderplus_db = null diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 6576c042..4ae48307 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -15,7 +15,7 @@ include { paramsSummaryMap; validateParameters; paramsHelp; paramsSummaryLog; fr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) +ch_multiqc_config = Channel.fromPath( "$projectDir/assets/multiqc_config.yml", checkIfExists: true ) ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) @@ -247,7 +247,7 @@ workflow FUNCSCAN { !file.isEmpty() } ) - ch_versions = ch_versions.mix(BGC.out.versions) + ch_versions = ch_versions.mix( BGC.out.versions ) } // // Collate and save software versions From e196ecb1c9568cb96a614b69e9958d8b786e39b2 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 26 Mar 2024 17:18:43 +0100 Subject: [PATCH 095/341] Update changelog --- CHANGELOG.md | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e9b5a361..8881ddfb 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -18,11 +18,17 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Dependencies` -| Tool | Previous version | New version | -| ------- | ---------------- | ----------- | -| DeepARG | 1.0.2 | 1.0.4 | -| DeepBGC | 0.1.30 | 0.1.31 | -| MultiQC | 1.15 | 1.19 | +| Tool | Previous version | New version | +| ------------- | ---------------- | ----------- | +| AMRFinderPlus | 3.11.18 | 3.12.8 | +| AntiSMASH | 6.1.1 | 7.1.0 | +| DeepARG | 1.0.2 | 1.0.4 | +| DeepBGC | 0.1.30 | 0.1.31 | +| GECCO | 0.9.8 | 0.9.10 | +| hAMRonization | 1.1.1 | 1.1.4 | +| MultiQC | 1.15 | 1.19 | +| Pyrodigal | 2.1.0 | 3.3.0 | +| RGI | 5.2.1 | 6.0.3 | ## v1.1.5 - [2024-03-20] From 9cd3ac45022284fb62a716fd6a4e35e39830c06d Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 26 Mar 2024 17:34:02 +0100 Subject: [PATCH 096/341] Update AntiSMASH links --- subworkflows/local/bgc.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 1ed8bdee..eeb97868 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -47,9 +47,9 @@ workflow BGC { } else { // May need to update on each new version of antismash-lite due to changes to scripts inside these tars - ch_css_for_antismash = "https://github.com/nf-core/test-datasets/raw/91bb8781c576967e23d2c5315dd4d43213575033/data/delete_me/antismash/css.tar.gz" - ch_detection_for_antismash = "https://github.com/nf-core/test-datasets/raw/91bb8781c576967e23d2c5315dd4d43213575033/data/delete_me/antismash/detection.tar.gz" - ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/91bb8781c576967e23d2c5315dd4d43213575033/data/delete_me/antismash/modules.tar.gz" + ch_css_for_antismash = "https://github.com/nf-core/test-datasets/raw/724737e23a53085129cd5e015acafbf7067822ca/data/delete_me/antismash/css.tar.gz" + ch_detection_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/detection.tar.gz" + ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/detection.tar.gz" UNTAR_CSS ( [ [], ch_css_for_antismash ] ) ch_versions = ch_versions.mix( UNTAR_CSS.out.versions ) From 87bd56ae5ef0a39fcc72e47896c390d241830fec Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 26 Mar 2024 17:43:01 +0100 Subject: [PATCH 097/341] Fix AntiSMASH link --- subworkflows/local/bgc.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index eeb97868..ed5c103b 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -49,7 +49,7 @@ workflow BGC { // May need to update on each new version of antismash-lite due to changes to scripts inside these tars ch_css_for_antismash = "https://github.com/nf-core/test-datasets/raw/724737e23a53085129cd5e015acafbf7067822ca/data/delete_me/antismash/css.tar.gz" ch_detection_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/detection.tar.gz" - ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/detection.tar.gz" + ch_modules_for_antismash = "https://github.com/nf-core/test-datasets/raw/c3174c50bf654e477bf329dbaf72acc8345f9b7a/data/delete_me/antismash/modules.tar.gz" UNTAR_CSS ( [ [], ch_css_for_antismash ] ) ch_versions = ch_versions.mix( UNTAR_CSS.out.versions ) From 4f521da09e6d58b768e4505406baabd44f7fb503 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 28 Mar 2024 14:34:16 +0100 Subject: [PATCH 098/341] Applied review suggestions, card is now saved in outdir/databases, updated hmmsearch --- CHANGELOG.md | 4 +- conf/modules.config | 11 + modules.json | 2 +- .../nf-core/hmmer/hmmsearch/environment.yml | 2 +- modules/nf-core/hmmer/hmmsearch/main.nf | 39 +- modules/nf-core/hmmer/hmmsearch/meta.yml | 14 +- .../hmmer/hmmsearch/tests/main.nf.test | 126 ++++++ .../hmmer/hmmsearch/tests/main.nf.test.snap | 175 ++++++++ .../nf-core/hmmer/hmmsearch/tests/tags.yml | 2 + nextflow.config_old | 425 ------------------ nextflow_schema.json | 2 +- subworkflows/local/arg.nf | 3 +- 12 files changed, 357 insertions(+), 448 deletions(-) create mode 100644 modules/nf-core/hmmer/hmmsearch/tests/main.nf.test create mode 100644 modules/nf-core/hmmer/hmmsearch/tests/main.nf.test.snap create mode 100644 modules/nf-core/hmmer/hmmsearch/tests/tags.yml delete mode 100644 nextflow.config_old diff --git a/CHANGELOG.md b/CHANGELOG.md index 8881ddfb..e809b5d2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -21,14 +21,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Tool | Previous version | New version | | ------------- | ---------------- | ----------- | | AMRFinderPlus | 3.11.18 | 3.12.8 | -| AntiSMASH | 6.1.1 | 7.1.0 | +| antiSMASH | 6.1.1 | 7.1.0 | | DeepARG | 1.0.2 | 1.0.4 | | DeepBGC | 0.1.30 | 0.1.31 | | GECCO | 0.9.8 | 0.9.10 | | hAMRonization | 1.1.1 | 1.1.4 | +| HMMER | 3.3.2 | 3.4 | | MultiQC | 1.15 | 1.19 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | +| tabix/htslib | 1.11 | 1.19.1 | ## v1.1.5 - [2024-03-20] diff --git a/conf/modules.config b/conf/modules.config index 04ce4d19..36400fe9 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -252,6 +252,17 @@ process { ext.args = params.arg_fargene_orffinder ? '--orf-finder' : '' } + withName:RGI_CARDANNOTATION { + publishDir = [ + [ + path: { "${params.outdir}/databases/card" }, + mode: params.publish_dir_mode, + enabled: params.save_databases, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ] + } + withName: RGI_MAIN { publishDir = [ [ diff --git a/modules.json b/modules.json index 8645fe24..425884f2 100644 --- a/modules.json +++ b/modules.json @@ -128,7 +128,7 @@ }, "hmmer/hmmsearch": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "b046a286c8240ebe3412ddf8ae901d47008d1ca7", "installed_by": ["modules"] }, "macrel/contigs": { diff --git a/modules/nf-core/hmmer/hmmsearch/environment.yml b/modules/nf-core/hmmer/hmmsearch/environment.yml index 89978984..d672c2b3 100644 --- a/modules/nf-core/hmmer/hmmsearch/environment.yml +++ b/modules/nf-core/hmmer/hmmsearch/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::hmmer=3.3.2 + - bioconda::hmmer=3.4 diff --git a/modules/nf-core/hmmer/hmmsearch/main.nf b/modules/nf-core/hmmer/hmmsearch/main.nf index ad3117c8..603a865e 100644 --- a/modules/nf-core/hmmer/hmmsearch/main.nf +++ b/modules/nf-core/hmmer/hmmsearch/main.nf @@ -4,29 +4,29 @@ process HMMER_HMMSEARCH { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/hmmer:3.3.2--h1b792b2_1' : - 'biocontainers/hmmer:3.3.2--h1b792b2_1' }" + 'https://depot.galaxyproject.org/singularity/hmmer:3.4--hdbdd923_1' : + 'biocontainers/hmmer:3.4--hdbdd923_1' }" input: tuple val(meta), path(hmmfile), path(seqdb), val(write_align), val(write_target), val(write_domain) output: - tuple val(meta), path('*.txt.gz') , emit: output + tuple val(meta), path('*.txt.gz') , emit: output tuple val(meta), path('*.sto.gz') , emit: alignments , optional: true tuple val(meta), path('*.tbl.gz') , emit: target_summary, optional: true tuple val(meta), path('*.domtbl.gz'), emit: domain_summary, optional: true - path "versions.yml" , emit: versions + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - output = "${prefix}.txt" - alignment = write_align ? "-A ${prefix}.sto" : '' - target_summary = write_target ? "--tblout ${prefix}.tbl" : '' - domain_summary = write_domain ? "--domtblout ${prefix}.domtbl" : '' + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + output = "${prefix}.txt" + alignment = write_align ? "-A ${prefix}.sto" : '' + target_summary = write_target ? "--tblout ${prefix}.tbl" : '' + domain_summary = write_domain ? "--domtblout ${prefix}.domtbl" : '' """ hmmsearch \\ $args \\ @@ -48,4 +48,23 @@ process HMMER_HMMSEARCH { hmmer: \$(hmmsearch -h | grep -o '^# HMMER [0-9.]*' | sed 's/^# HMMER *//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch "${prefix}.txt" + ${write_align ? "touch ${prefix}.sto" : ''} \\ + ${write_target ? "touch ${prefix}.tbl" : ''} \\ + ${write_domain ? "touch ${prefix}.domtbl" : ''} + + gzip --no-name *.txt \\ + ${write_align ? '*.sto' : ''} \\ + ${write_target ? '*.tbl' : ''} \\ + ${write_domain ? '*.domtbl' : ''} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + hmmer: \$(hmmsearch -h | grep -o '^# HMMER [0-9.]*' | sed 's/^# HMMER *//') + END_VERSIONS + """ } diff --git a/modules/nf-core/hmmer/hmmsearch/meta.yml b/modules/nf-core/hmmer/hmmsearch/meta.yml index a0c39761..39893c3b 100644 --- a/modules/nf-core/hmmer/hmmsearch/meta.yml +++ b/modules/nf-core/hmmer/hmmsearch/meta.yml @@ -1,7 +1,7 @@ name: hmmer_hmmsearch description: search profile(s) against a sequence database keywords: - - hidden Markov model + - Hidden Markov Model - HMM - hmmer - hmmsearch @@ -28,14 +28,14 @@ input: description: Database of sequences in FASTA format pattern: "*.{fasta,fna,faa,fa,fasta.gz,fna.gz,faa.gz,fa.gz}" - write_align: - type: val - description: Flag to write optional alignment output. Specify with 'true' to output + type: boolean + description: Flag to save optional alignment output. Specify with 'true' to save. - write_target: - type: val - description: Flag to write optional per target summary . Specify with 'true' to output + type: boolean + description: Flag to save optional per target summary. Specify with 'true' to save. - write_domain: - type: val - description: Flag to write optional per domain summary. Specify with 'true' to output + type: boolean + description: Flag to save optional per domain summary. Specify with 'true' to save. output: - meta: type: map diff --git a/modules/nf-core/hmmer/hmmsearch/tests/main.nf.test b/modules/nf-core/hmmer/hmmsearch/tests/main.nf.test new file mode 100644 index 00000000..f1b59e98 --- /dev/null +++ b/modules/nf-core/hmmer/hmmsearch/tests/main.nf.test @@ -0,0 +1,126 @@ +nextflow_process { + + name "Test Process HMMER_HMMSEARCH" + script "../main.nf" + process "HMMER_HMMSEARCH" + + tag "modules" + tag "modules_nfcore" + tag "hmmer" + tag "hmmer/hmmsearch" + + test("hmmer/hmmsearch") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/bac.16S_rRNA.hmm.gz', checkIfExists: true), + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/e_coli_k12_16s.fna.gz', checkIfExists: true), + false, + false, + false + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.output[0][1]).linesGzip.toString().contains('[ok]') }, + { assert snapshot(process.out.versions).match() } + ) + } + + } + + test("hmmer/hmmsearch - optional") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/bac.16S_rRNA.hmm.gz', checkIfExists: true), + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/e_coli_k12_16s.fna.gz', checkIfExists: true), + true, + true, + true + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.output.get(0).get(1)).linesGzip.toString().contains('[ok]') }, + { assert path(process.out.target_summary.get(0).get(1)).linesGzip.toString().contains('[ok]') }, + { assert snapshot( + process.out.alignments + + process.out.versions + ).match() } + ) + } + + } + + test("hmmer/hmmsearch - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/bac.16S_rRNA.hmm.gz', checkIfExists: true), + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/e_coli_k12_16s.fna.gz', checkIfExists: true), + false, + false, + false + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("hmmer/hmmsearch - optional - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/bac.16S_rRNA.hmm.gz', checkIfExists: true), + file('https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/hmmer/e_coli_k12_16s.fna.gz', checkIfExists: true), + true, + true, + true + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/hmmer/hmmsearch/tests/main.nf.test.snap b/modules/nf-core/hmmer/hmmsearch/tests/main.nf.test.snap new file mode 100644 index 00000000..e6b22771 --- /dev/null +++ b/modules/nf-core/hmmer/hmmsearch/tests/main.nf.test.snap @@ -0,0 +1,175 @@ +{ + "hmmer/hmmsearch": { + "content": [ + [ + "versions.yml:md5,37393b1da5a14113d3290ab8b3b4c40f" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-28T12:18:47.293093635" + }, + "hmmer/hmmsearch - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + + ], + "2": [ + + ], + "3": [ + + ], + "4": [ + "versions.yml:md5,37393b1da5a14113d3290ab8b3b4c40f" + ], + "alignments": [ + + ], + "domain_summary": [ + + ], + "output": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "target_summary": [ + + ], + "versions": [ + "versions.yml:md5,37393b1da5a14113d3290ab8b3b4c40f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-28T12:18:57.862047944" + }, + "hmmer/hmmsearch - optional - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.sto.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.domtbl.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + "versions.yml:md5,37393b1da5a14113d3290ab8b3b4c40f" + ], + "alignments": [ + [ + { + "id": "test", + "single_end": false + }, + "test.sto.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "domain_summary": [ + [ + { + "id": "test", + "single_end": false + }, + "test.domtbl.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "output": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "target_summary": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl.gz:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,37393b1da5a14113d3290ab8b3b4c40f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-28T12:19:03.49192788" + }, + "hmmer/hmmsearch - optional": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "test.sto.gz:md5,5c44c289b9e36aa1f7f3afae2005fbb7" + ], + "versions.yml:md5,37393b1da5a14113d3290ab8b3b4c40f" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-28T12:18:52.725638562" + } +} \ No newline at end of file diff --git a/modules/nf-core/hmmer/hmmsearch/tests/tags.yml b/modules/nf-core/hmmer/hmmsearch/tests/tags.yml new file mode 100644 index 00000000..1776d21f --- /dev/null +++ b/modules/nf-core/hmmer/hmmsearch/tests/tags.yml @@ -0,0 +1,2 @@ +hmmer/hmmsearch: + - "modules/nf-core/hmmer/hmmsearch/**" diff --git a/nextflow.config_old b/nextflow.config_old deleted file mode 100644 index f41aeaef..00000000 --- a/nextflow.config_old +++ /dev/null @@ -1,425 +0,0 @@ -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - nf-core/funcscan Nextflow config file -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Default config options for all compute environments ----------------------------------------------------------------------------------------- -*/ - -// Global default params, used in configs -params { - - // Input options - input = null - - // Annotation options - annotation_tool = 'pyrodigal' - save_annotations = false - - annotation_prodigal_singlemode = false - annotation_prodigal_closed = false - annotation_prodigal_transtable = 11 - annotation_prodigal_forcenonsd = false - - annotation_pyrodigal_singlemode = false - annotation_pyrodigal_closed = false - annotation_pyrodigal_transtable = 11 - annotation_pyrodigal_forcenonsd = false - - annotation_bakta_db_localpath = null - annotation_bakta_db_downloadtype = 'full' - annotation_bakta_singlemode = false - annotation_bakta_mincontiglen = 1 - annotation_bakta_translationtable = 11 - annotation_bakta_gram = '?' - annotation_bakta_complete = false - annotation_bakta_renamecontigheaders = false - annotation_bakta_compliant = false - annotation_bakta_trna = false - annotation_bakta_tmrna = false - annotation_bakta_rrna = false - annotation_bakta_ncrna = false - annotation_bakta_ncrnaregion = false - annotation_bakta_crispr = false - annotation_bakta_skipcds = false - annotation_bakta_pseudo = false - annotation_bakta_skipsorf = false - annotation_bakta_gap = false - annotation_bakta_ori = false - annotation_bakta_activate_plot = false - - annotation_prokka_singlemode = false - annotation_prokka_rawproduct = false - annotation_prokka_kingdom = 'Bacteria' - annotation_prokka_gcode = 11 - annotation_prokka_cdsrnaolap = false - annotation_prokka_rnammer = false - annotation_prokka_mincontiglen = 1 - annotation_prokka_evalue = 0.000001 - annotation_prokka_coverage = 80 - annotation_prokka_compliant = true - annotation_prokka_addgenes = false - annotation_prokka_retaincontigheaders = false - - // Database downloading options - save_databases = false - - // AMP options - run_amp_screening = false - - amp_skip_amplify = false - - amp_skip_macrel = false - - amp_skip_ampir = false - amp_ampir_model = 'precursor' - amp_ampir_minlength = 10 - - amp_skip_hmmsearch = false - amp_hmmsearch_models = null - amp_hmmsearch_savealignments = false - amp_hmmsearch_savetargets = false - amp_hmmsearch_savedomains = false - - amp_ampcombi_db = null - amp_ampcombi_cutoff = 0 - - // ARG options - run_arg_screening = false - - arg_skip_fargene = false - arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' - arg_fargene_savetmpfiles = false - arg_fargene_minorflength = 90 - arg_fargene_score = null - arg_fargene_translationformat = 'pearson' - arg_fargene_orffinder = false - - arg_skip_rgi = false - arg_rgi_savejson = false - arg_rgi_savetmpfiles = false - arg_rgi_alignmenttool = 'BLAST' - arg_rgi_includeloose = false - arg_rgi_includenudge = false - arg_rgi_lowquality = false - arg_rgi_data = 'NA' - - arg_skip_amrfinderplus = false - arg_amrfinderplus_db = null - arg_amrfinderplus_identmin = -1 - arg_amrfinderplus_coveragemin = 0.5 - arg_amrfinderplus_translationtable = 11 - arg_amrfinderplus_plus = false - arg_amrfinderplus_name = false - - arg_skip_deeparg = false - arg_deeparg_data = null - arg_deeparg_data_version = 2 // Make sure to update on module version bump! - arg_deeparg_model = 'LS' - arg_deeparg_minprob = 0.8 - arg_deeparg_alignmentidentity = 50 - arg_deeparg_alignmentevalue = 1e-10 - arg_deeparg_alignmentoverlap = 0.8 - arg_deeparg_numalignmentsperentry = 1000 - - arg_skip_abricate = false - arg_abricate_db = 'ncbi' - arg_abricate_minid = 80 - arg_abricate_mincov = 80 - - arg_hamronization_summarizeformat = 'tsv' - - // BGC options - run_bgc_screening = false - - bgc_skip_antismash = false - bgc_antismash_databases = null - bgc_antismash_installationdirectory = null - bgc_antismash_cbgeneral = false - bgc_antismash_cbknownclusters = false - bgc_antismash_cbsubclusters = false - bgc_antismash_smcogtrees = false - bgc_antismash_ccmibig = false - bgc_antismash_contigminlength = 1000 - bgc_antismash_hmmdetectionstrictness = 'relaxed' - bgc_antismash_taxon = 'bacteria' - bgc_antismash_sampleminlength = 1000 - - bgc_skip_deepbgc = false - bgc_deepbgc_database = null - bgc_deepbgc_score = 0.5 - bgc_deepbgc_prodigalsinglemode = false - bgc_deepbgc_mergemaxproteingap = 0 - bgc_deepbgc_mergemaxnuclgap = 0 - bgc_deepbgc_minnucl = 1 - bgc_deepbgc_minproteins = 1 - bgc_deepbgc_mindomains = 1 - bgc_deepbgc_minbiodomains = 0 - bgc_deepbgc_classifierscore = 0.5 - - bgc_skip_gecco = false - bgc_gecco_cds = 3 - bgc_gecco_threshold = 0.8 - bgc_gecco_pfilter = 0.000000001 - bgc_gecco_edgedistance = 0 - bgc_gecco_mask = false - - bgc_skip_hmmsearch = false - bgc_hmmsearch_models = null - bgc_hmmsearch_savealignments = false - bgc_hmmsearch_savetargets = false - bgc_hmmsearch_savedomains = false - - // MultiQC options - multiqc_config = null - multiqc_title = null - multiqc_logo = null - max_multiqc_email_size = '25.MB' - multiqc_methods_description = null - - // Boilerplate options - outdir = null - publish_dir_mode = 'copy' - email = null - email_on_fail = null - plaintext_email = false - monochrome_logs = false - hook_url = null - help = false - version = false - - // Config options - config_profile_name = null - config_profile_description = null - custom_config_version = 'master' - custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" - config_profile_contact = null - config_profile_url = null - - // Max resource options - // Defaults only, expecting to be overwritten - max_memory = '128.GB' - max_cpus = 16 - max_time = '240.h' - - // Schema validation default options - validationFailUnrecognisedParams = false - validationLenientMode = false - validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta' - validationShowHiddenParams = false - validate_params = true - -} - -// Load base.config by default for all pipelines -includeConfig 'conf/base.config' - -// Load nf-core custom profiles from different Institutions -try { - includeConfig "${params.custom_config_base}/nfcore_custom.config" -} catch (Exception e) { - System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") -} - -// Load nf-core/funcscan custom profiles from different institutions. - -try { - includeConfig "${params.custom_config_base}/pipeline/funcscan.config" -} catch (Exception e) { - System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") -} - -profiles { - debug { - dumpHashes = true - process.beforeScript = 'echo $HOSTNAME' - cleanup = false - nextflow.enable.configProcessNamesValidation = true - } - conda { - conda.enabled = true - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - channels = ['conda-forge', 'bioconda', 'defaults'] - apptainer.enabled = false - } - mamba { - conda.enabled = true - conda.useMamba = true - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - } - docker { - conda.enabled = false - docker.enabled = true - conda.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - docker.runOptions = '-u $(id -u):$(id -g)' - } - arm { - docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' - } - singularity { - singularity.enabled = true - singularity.autoMounts = true - conda.enabled = false - docker.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - } - podman { - podman.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - } - shifter { - shifter.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - } - charliecloud { - charliecloud.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - apptainer.enabled = false - } - apptainer { - apptainer.enabled = true - apptainer.autoMounts = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - } - gitpod { - executor.name = 'local' - executor.cpus = 4 - executor.memory = 8.GB - } - test { includeConfig 'conf/test.config' } - test_bgc { includeConfig 'conf/test_bgc.config' } - test_full { includeConfig 'conf/test_full.config' } - test_deeparg { includeConfig 'conf/test_deeparg.config' } - test_nothing { includeConfig 'conf/test_nothing.config' } -} - -// Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile -// Will not be used unless Apptainer / Docker / Podman / Singularity are enabled -// Set to your registry if you have a mirror of containers -apptainer.registry = 'quay.io' -docker.registry = 'quay.io' -podman.registry = 'quay.io' -singularity.registry = 'quay.io' - -// Nextflow plugins -plugins { - id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet -} - -// Export these variables to prevent local Python/R libraries from conflicting with those in the container -// The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. -// See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. - -env { - PYTHONNOUSERSITE = 1 - R_PROFILE_USER = "/.Rprofile" - R_ENVIRON_USER = "/.Renviron" - JULIA_DEPOT_PATH = "/usr/local/share/julia" -} - -// Capture exit codes from upstream processes when piping -process.shell = ['/bin/bash', '-euo', 'pipefail'] - -// Disable process selector warnings by default. Use debug profile to enable warnings. -nextflow.enable.configProcessNamesValidation = false - -def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') -timeline { - enabled = true - file = "${params.outdir}/pipeline_info/execution_timeline_${trace_timestamp}.html" -} -report { - enabled = true - file = "${params.outdir}/pipeline_info/execution_report_${trace_timestamp}.html" -} -trace { - enabled = true - file = "${params.outdir}/pipeline_info/execution_trace_${trace_timestamp}.txt" -} -dag { - enabled = true - file = "${params.outdir}/pipeline_info/pipeline_dag_${trace_timestamp}.html" -} - -manifest { - name = 'nf-core/funcscan' - author = """Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates""" - homePage = 'https://github.com/nf-core/funcscan' - description = """Pipeline for screening for functional components of assembled contigs""" - mainScript = 'main.nf' - nextflowVersion = '!>=23.04.0' - version = '1.1.5dev' - doi = '10.5281/zenodo.7643099' -} - -// Load modules.config for DSL2 module specific options -includeConfig 'conf/modules.config' - -// Function to ensure that resource requirements don't go beyond -// a maximum limit -def check_max(obj, type) { - if (type == 'memory') { - try { - if (obj.compareTo(params.max_memory as nextflow.util.MemoryUnit) == 1) - return params.max_memory as nextflow.util.MemoryUnit - else - return obj - } catch (all) { - println " ### ERROR ### Max memory '${params.max_memory}' is not valid! Using default value: $obj" - return obj - } - } else if (type == 'time') { - try { - if (obj.compareTo(params.max_time as nextflow.util.Duration) == 1) - return params.max_time as nextflow.util.Duration - else - return obj - } catch (all) { - println " ### ERROR ### Max time '${params.max_time}' is not valid! Using default value: $obj" - return obj - } - } else if (type == 'cpus') { - try { - return Math.min( obj, params.max_cpus as int ) - } catch (all) { - println " ### ERROR ### Max cpus '${params.max_cpus}' is not valid! Using default value: $obj" - return obj - } - } -} diff --git a/nextflow_schema.json b/nextflow_schema.json index 08b818e1..55149c6c 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -409,7 +409,7 @@ "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify whether to save pipeline-downloaded databases in your results directory.", - "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_databases` while save the pipeline-downloaded databases in your results directory. This applies to: BAKTA, DeepBGC, DeepARG, AMRFinderPlus, antiSMASH, and DRAMP.\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" + "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_databases` while save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, BAKTA, CARD, DeepARG, DeepBGC, and DRAMP.\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" } }, "fa_icon": "fas fa-database" diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index f1f5ac38..97884b2f 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -83,8 +83,7 @@ workflow ARG { if ( !params.arg_skip_rgi ) { // Download and prepare CARD - ch_card = file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('data.tar.gz') - UNTAR ( [ [], file("data.tar.gz") ] ) + UNTAR ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo(params.outdir + '/databases/card/data.tar.gz') ] ) ch_versions = ch_versions.mix( UNTAR.out.versions ) RGI_CARDANNOTATION ( UNTAR.out.untar.map{ it[1] } ) ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) From ba28b79f47e4769bce3c400912acf942d12fd0c2 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 28 Mar 2024 14:52:38 +0100 Subject: [PATCH 099/341] Update citations --- CITATIONS.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 84ada6d1..8b1282b9 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -56,7 +56,7 @@ - [GECCO](https://gecco.embl.de) - > Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv. [DOI: 10.1101/2021.05.03.442509](https://doi.org/10.1101/2021.05.03.442509) + > Carroll, L. M., Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv. [DOI: 10.1101/2021.05.03.442509](https://doi.org/10.1101/2021.05.03.442509) - [AMPcombi](https://github.com/Darcy220606/AMPcombi) @@ -64,7 +64,7 @@ - [hAMRonization](https://github.com/pha4ge/hAMRonization) - > Maguire, F., Fornika, D., Mendes, I., Phelan, J., Underwood, A., Witney, A., pvanheus, Manuele, A., Lee, T., amos, & imendes. (2023). pha4ge/hAMRonization: Zenodo Release. Zenodo. https://doi.org/10.5281/ZENODO.8131134 + > Mendes, I., Griffiths, E., Manuele, A., Fornika, D., Tausch, S. H., Le-Viet, T., Phelan, J., Meehan, C. J., Raphenya, A. R., Alcock, B., Culp, E., Lorenzo, F., Haim, M. S., Witney, A., Black, A., Katz, L., Oluniyi, P., Olawoye, I., Timme, R., Neoh, H., Lam, S. D., Jamaluddin, T. Z. M. T., Nathan, S., Ang, M. Y., Di Gregorio, S., Vandelannoote, K., Dusadeepong, R, Chindelevitch, L., Nasar, M. I., Aanensen, D., Afolayan, A. O., Odih, E. E., McArthur, A. G., Feldgarden, M., Galas, M. M., Campos, J., Okeke, I. N., Underwood, A., Page, A. J., MacCannell, D., Maguire, F. (2023). hAMRonization: Enhancing antimicrobial resistance prediction using the PHA4GE AMR detection specification and tooling. bioRxiv. [DOI: 10.1101/2024.03.07.583950](https://doi.org/10.1101/2024.03.07.583950) - [HMMER](https://doi.org/10.1371/journal.pcbi.1002195.) From 183ba84fe3ae72686173781a26ed448a5563f71e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 28 Mar 2024 16:00:08 +0100 Subject: [PATCH 100/341] Update output.md --- docs/output.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/output.md b/docs/output.md index d515d1f5..064c073d 100644 --- a/docs/output.md +++ b/docs/output.md @@ -10,7 +10,7 @@ The output of nf-core/funcscan provides reports for each of the functional group As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. -Similarly, all downloaded databases are saved (i.e. from [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/downloads/` if the `--save_databases` flag was set. +Similarly, all downloaded databases are saved (i.e. from [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [AMPcombi](https://github.com/Darcy220606/AMPcombi), and [RGI](https://github.com/arpcard/rgi)) into the output directory `/databases/` if the `--save_databases` flag was set. Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. From c0e85fbed88c71ce77b3906d7424537485a08617 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 28 Mar 2024 16:12:14 +0100 Subject: [PATCH 101/341] Update RGI citation --- CITATIONS.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/CITATIONS.md b/CITATIONS.md index 8b1282b9..77ac0b75 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -88,7 +88,9 @@ - [RGI](https://doi.org/10.1093/nar/gkz935) - > Alcock, B. P., Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Huynh, W., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2020). CARD 2020: antibiotic resistome surveillance with the comprehensive antibiotic resistance database. Nucleic acids research, 48(D1), D517–D525. [DOI: 10.1093/nar/gkz935](https://doi.org/10.1093/nar/gkz935) + > Alcock, B. P., Huynh, W., Chalil, R., Smith, K. W., Raphenya, A. R., Wlodarski, M. A., Edalatmand, A., Petkau, A., Syed, S. A., Tsang, K. K., Baker, S. J. C., Dave, M., McCarthy, M. C., Mukiri, K. M., Nasir, J. A., Golbon, B., Imtiaz, H., Jiang, X., Kaur, K., Kwong, M., Liang, Z. C., Niu, K. C., Shan, P., Yang, J. Y. J., Gray, K. L., Hoad, G. R., Jia, B., Bhando, T., Carfrae, L. A., Farha, M. A., French, S., Gordzevich, R., Rachwalski, K., Tu, M. M., Bordeleau, E., Dooley, D., Griffiths, E., Zubyk, H. L., Brown, E. D., Maguire, F., Beiko, R. G., Hsiao, W. W. L., Brinkman F. S. L., Van Domselaar, G., McArthur, A. G. + + Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2023). CARD 2023: expanded curation, support for machine learning, and resistome prediction at the Comprehensive Antibiotic Resistance Database. Nucleic acids research, 51(D1):D690-D699. [DOI: 10.1093/nar/gkac920](https://doi.org/10.1093/nar/gkac920) ## Software packaging/containerisation tools From fe36c2aa68279e767e828dfcaf55f98a58444af5 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 28 Mar 2024 15:22:45 +0000 Subject: [PATCH 102/341] [automated] Fix linting with Prettier --- CITATIONS.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CITATIONS.md b/CITATIONS.md index 77ac0b75..581f84dd 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -89,7 +89,7 @@ - [RGI](https://doi.org/10.1093/nar/gkz935) > Alcock, B. P., Huynh, W., Chalil, R., Smith, K. W., Raphenya, A. R., Wlodarski, M. A., Edalatmand, A., Petkau, A., Syed, S. A., Tsang, K. K., Baker, S. J. C., Dave, M., McCarthy, M. C., Mukiri, K. M., Nasir, J. A., Golbon, B., Imtiaz, H., Jiang, X., Kaur, K., Kwong, M., Liang, Z. C., Niu, K. C., Shan, P., Yang, J. Y. J., Gray, K. L., Hoad, G. R., Jia, B., Bhando, T., Carfrae, L. A., Farha, M. A., French, S., Gordzevich, R., Rachwalski, K., Tu, M. M., Bordeleau, E., Dooley, D., Griffiths, E., Zubyk, H. L., Brown, E. D., Maguire, F., Beiko, R. G., Hsiao, W. W. L., Brinkman F. S. L., Van Domselaar, G., McArthur, A. G. - + Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2023). CARD 2023: expanded curation, support for machine learning, and resistome prediction at the Comprehensive Antibiotic Resistance Database. Nucleic acids research, 51(D1):D690-D699. [DOI: 10.1093/nar/gkac920](https://doi.org/10.1093/nar/gkac920) ## Software packaging/containerisation tools From bf11adaa9d3d8f678efdb968286f8d4c5523b5b9 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 28 Mar 2024 16:23:49 +0100 Subject: [PATCH 103/341] Fix citations --- CITATIONS.md | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 77ac0b75..f7e0134a 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -88,9 +88,7 @@ - [RGI](https://doi.org/10.1093/nar/gkz935) - > Alcock, B. P., Huynh, W., Chalil, R., Smith, K. W., Raphenya, A. R., Wlodarski, M. A., Edalatmand, A., Petkau, A., Syed, S. A., Tsang, K. K., Baker, S. J. C., Dave, M., McCarthy, M. C., Mukiri, K. M., Nasir, J. A., Golbon, B., Imtiaz, H., Jiang, X., Kaur, K., Kwong, M., Liang, Z. C., Niu, K. C., Shan, P., Yang, J. Y. J., Gray, K. L., Hoad, G. R., Jia, B., Bhando, T., Carfrae, L. A., Farha, M. A., French, S., Gordzevich, R., Rachwalski, K., Tu, M. M., Bordeleau, E., Dooley, D., Griffiths, E., Zubyk, H. L., Brown, E. D., Maguire, F., Beiko, R. G., Hsiao, W. W. L., Brinkman F. S. L., Van Domselaar, G., McArthur, A. G. - - Raphenya, A. R., Lau, T., Tsang, K. K., Bouchard, M., Edalatmand, A., Nguyen, A. V., Cheng, A. A., Liu, S., Min, S. Y., Miroshnichenko, A., Tran, H. K., Werfalli, R. E., Nasir, J. A., Oloni, M., Speicher, D. J., Florescu, A., Singh, B., Faltyn, M., … McArthur, A. G. (2023). CARD 2023: expanded curation, support for machine learning, and resistome prediction at the Comprehensive Antibiotic Resistance Database. Nucleic acids research, 51(D1):D690-D699. [DOI: 10.1093/nar/gkac920](https://doi.org/10.1093/nar/gkac920) + > Alcock, B. P., Huynh, W., Chalil, R., Smith, K. W., Raphenya, A. R., Wlodarski, M. A., Edalatmand, A., Petkau, A., Syed, S. A., Tsang, K. K., Baker, S. J. C., Dave, M., McCarthy, M. C., Mukiri, K. M., Nasir, J. A., Golbon, B., Imtiaz, H., Jiang, X., Kaur, K., Kwong, M., Liang, Z. C., Niu, K. C., Shan, P., Yang, J. Y. J., Gray, K. L., Hoad, G. R., Jia, B., Bhando, T., Carfrae, L. A., Farha, M. A., French, S., Gordzevich, R., Rachwalski, K., Tu, M. M., Bordeleau, E., Dooley, D., Griffiths, E., Zubyk, H. L., Brown, E. D., Maguire, F., Beiko, R. G., Hsiao, W. W. L., Brinkman F. S. L., Van Domselaar, G., McArthur, A. G. (2023). CARD 2023: expanded curation, support for machine learning, and resistome prediction at the Comprehensive Antibiotic Resistance Database. Nucleic acids research, 51(D1):D690-D699. [DOI: 10.1093/nar/gkac920](https://doi.org/10.1093/nar/gkac920) ## Software packaging/containerisation tools From 117d7ebb0336ab62c7a929db066f1394018f6890 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 29 Mar 2024 02:02:23 +0100 Subject: [PATCH 104/341] add reviewers suggestions --- bin/comBGC.py | 3 + bin/merge_taxonomy.py | 3 +- conf/modules.config | 22 +- conf/test_taxonomy.config | 2 +- docs/output.md | 4 +- docs/usage.md | 4 +- modules/local/merge_taxonomy_ampcombi.nf | 4 +- modules/local/merge_taxonomy_combgc.nf | 4 +- modules/local/merge_taxonomy_hamronization.nf | 4 +- nextflow.config | 318 +++++++++--------- nextflow_schema.json | 26 +- subworkflows/local/amp.nf | 4 +- subworkflows/local/taxa_class.nf | 8 +- workflows/funcscan.nf | 14 +- 14 files changed, 212 insertions(+), 208 deletions(-) diff --git a/bin/comBGC.py b/bin/comBGC.py index 12bcff01..3afd6aec 100755 --- a/bin/comBGC.py +++ b/bin/comBGC.py @@ -1,5 +1,8 @@ #!/usr/bin/env python3 +# Written by Jasmin Frangenberg and released under the MIT license. +# See below for full license text. + from Bio import SeqIO import pandas as pd import argparse diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index f901ed91..14ea73a1 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -1,6 +1,7 @@ #!/usr/bin/env python3 -# Author: @darcy220606 +# Written by Anan Ibrahim and released under the MIT license. +# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. # Date: March 2024 # Version: 0.1.0 diff --git a/conf/modules.config b/conf/modules.config index 9503f3d0..014062d0 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -52,7 +52,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , + params.taxa_classification_mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , ].join(' ').trim() } @@ -73,22 +73,22 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.mmseqs_taxonomy_savetmp ? "" : "--remove-tmp-files", - "--search-type ${params.mmseqs_taxonomy_searchtype}", - "--lca-ranks ${params.mmseqs_taxonomy_lcaranks}", - "--tax-lineage ${params.mmseqs_taxonomy_taxlineage}", - "-s ${params.mmseqs_taxonomy_sensitivity}", - "--orf-filter-s ${params.mmseqs_taxonomy_orffilters}", - "--lca-mode ${params.mmseqs_taxonomy_lcamode}", - "--vote-mode ${params.mmseqs_taxonomy_votemode}", + params.taxa_classification_mmseqs_taxonomy_savetmp ? "" : "--remove-tmp-files", + "--search-type ${params.taxa_classification_mmseqs_taxonomy_searchtype}", + "--lca-ranks ${params.taxa_classification_mmseqs_taxonomy_lcaranks}", + "--tax-lineage ${params.taxa_classification_mmseqs_taxonomy_taxlineage}", + "-s ${params.taxa_classification_mmseqs_taxonomy_sensitivity}", + "--orf-filter-s ${params.taxa_classification_mmseqs_taxonomy_orffilters}", + "--lca-mode ${params.taxa_classification_mmseqs_taxonomy_lcamode}", + "--vote-mode ${params.taxa_classification_mmseqs_taxonomy_votemode}", ].join(' ').trim() } withName: MMSEQS_CREATETSV { publishDir = [ - path: { "${params.outdir}/taxonomic_classification/mmseqs_createtsv/${meta.id}/" }, + path: { "${params.outdir}/taxa_classification/mmseqs_createtsv/${meta.id}/" }, mode: params.publish_dir_mode, - enabled: params.run_taxonomic_classification, + enabled: params.run_taxa_classification, pattern: "*.tsv", saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index d8743664..a168f0c4 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -24,7 +24,7 @@ params { bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - run_taxonomic_classification = true + run_taxa_classification = true annotation_tool = 'prodigal' run_arg_screening = true diff --git a/docs/output.md b/docs/output.md index 527e5604..c23c6169 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,7 +8,7 @@ The output of nf-core/funcscan provides reports for each of the functional group - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) -As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `taxonomy_mmseqs_save_intermedfiles` flag was set. +As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `taxa_classification_mmseqs_databases_savetmp` and `taxa_classification_mmseqs_taxonomy_savetmp` flags are set. Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_databases` flag was set. @@ -107,7 +107,7 @@ Output Summaries: - `taxonomic_classification/mmseqs2_createtsv/` - `/`: - `*.tsv`: tab separated table containing the taxonomic lineage of every contig only when available in the database. When a contig cannot be classified according to the database, it is assigned in the 'lineage' column as 'no ranK | unclassified'. -- `reports//_complete_summary_taxonomy.tsv.gz`: tab separated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `run_taxonomic_classification` is called. +- `reports//_complete_summary_taxonomy.tsv.gz`: tab separated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `run_taxa_classification` is called.
    [MMseqs2](https://github.com/soedinglab/MMseqs2) classifies the taxonomic lineage of contigs based on the last common ancestor. The inferred taxonomic lineages are included in the final workflow summaries to annotate the potential source bacteria of the identified AMPs, ARGs, and/or BGCs. diff --git a/docs/usage.md b/docs/usage.md index 0c4884c0..98ed2b5f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -80,13 +80,13 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline - a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. ``` -mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' +taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' ``` - an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses 'Kalamari' and runs an aminoacid based alignment. ``` -mmseqs_databases_id 'Kalamari' +taxa_classification_mmseqs_databases_id 'Kalamari' ``` ### antiSMASH diff --git a/modules/local/merge_taxonomy_ampcombi.nf b/modules/local/merge_taxonomy_ampcombi.nf index c9f3e30d..26e38343 100644 --- a/modules/local/merge_taxonomy_ampcombi.nf +++ b/modules/local/merge_taxonomy_ampcombi.nf @@ -11,8 +11,8 @@ process MERGE_TAXONOMY_AMPCOMBI { path(taxa_list) output: - path("ampcombi_complete_summary_taxonomy.tsv") , emit: tsv - path "versions.yml" , emit: versions + path "ampcombi_complete_summary_taxonomy.tsv" , emit: tsv + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/modules/local/merge_taxonomy_combgc.nf b/modules/local/merge_taxonomy_combgc.nf index 95043310..075668f2 100644 --- a/modules/local/merge_taxonomy_combgc.nf +++ b/modules/local/merge_taxonomy_combgc.nf @@ -11,8 +11,8 @@ process MERGE_TAXONOMY_COMBGC { path(taxa_list) output: - path("combgc_complete_summary_taxonomy.tsv") , emit: tsv - path "versions.yml" , emit: versions + path "combgc_complete_summary_taxonomy.tsv" , emit: tsv + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/modules/local/merge_taxonomy_hamronization.nf b/modules/local/merge_taxonomy_hamronization.nf index 9c50bc12..14b85ff2 100644 --- a/modules/local/merge_taxonomy_hamronization.nf +++ b/modules/local/merge_taxonomy_hamronization.nf @@ -11,8 +11,8 @@ process MERGE_TAXONOMY_HAMRONIZATION { path(taxa_list) output: - path("hamronization_complete_summary_taxonomy.tsv") , emit: tsv - path "versions.yml" , emit: versions + path "hamronization_complete_summary_taxonomy.tsv" , emit: tsv + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when diff --git a/nextflow.config b/nextflow.config index 6ac9c0a9..ccfd2bcd 100644 --- a/nextflow.config +++ b/nextflow.config @@ -10,182 +10,182 @@ params { // Input options - input = null + input = null // Taxonomy classification options - run_taxonomic_classification = false - taxonomic_classification_tool = 'mmseqs2' - - mmseqs_databases_localpath = null - mmseqs_databases_id = 'Kalamari' - mmseqs_databases_savetmp = false - - mmseqs_taxonomy_savetmp = false - mmseqs_taxonomy_searchtype = 2 - mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' - mmseqs_taxonomy_taxlineage = 1 - mmseqs_taxonomy_sensitivity = '5.0' - mmseqs_taxonomy_orffilters = '2.0' - mmseqs_taxonomy_lcamode = 3 - mmseqs_taxonomy_votemode = 1 + run_taxa_classification = false + taxa_classification_tool = 'mmseqs2' + + taxa_classification_mmseqs_databases_localpath = null + taxa_classification_mmseqs_databases_id = 'Kalamari' + taxa_classification_mmseqs_databases_savetmp = false + + taxa_classification_mmseqs_taxonomy_savetmp = false + taxa_classification_mmseqs_taxonomy_searchtype = 2 + taxa_classification_mmseqs_taxonomy_lcaranks = 'kingdom,phylum,class,order,family,genus,species' + taxa_classification_mmseqs_taxonomy_taxlineage = 1 + taxa_classification_mmseqs_taxonomy_sensitivity = '5.0' + taxa_classification_mmseqs_taxonomy_orffilters = '2.0' + taxa_classification_mmseqs_taxonomy_lcamode = 3 + taxa_classification_mmseqs_taxonomy_votemode = 1 // Annotation options - annotation_tool = 'pyrodigal' - save_annotations = false - - annotation_prodigal_singlemode = false - annotation_prodigal_closed = false - annotation_prodigal_transtable = 11 - annotation_prodigal_forcenonsd = false - - annotation_pyrodigal_singlemode = false - annotation_pyrodigal_closed = false - annotation_pyrodigal_transtable = 11 - annotation_pyrodigal_forcenonsd = false - - annotation_bakta_db_localpath = null - annotation_bakta_db_downloadtype = 'full' - annotation_bakta_singlemode = false - annotation_bakta_mincontiglen = 1 - annotation_bakta_translationtable = 11 - annotation_bakta_gram = '?' - annotation_bakta_complete = false - annotation_bakta_renamecontigheaders = false - annotation_bakta_compliant = false - annotation_bakta_trna = false - annotation_bakta_tmrna = false - annotation_bakta_rrna = false - annotation_bakta_ncrna = false - annotation_bakta_ncrnaregion = false - annotation_bakta_crispr = false - annotation_bakta_skipcds = false - annotation_bakta_pseudo = false - annotation_bakta_skipsorf = false - annotation_bakta_gap = false - annotation_bakta_ori = false - annotation_bakta_activate_plot = false - - annotation_prokka_singlemode = false - annotation_prokka_rawproduct = false - annotation_prokka_kingdom = 'Bacteria' - annotation_prokka_gcode = 11 - annotation_prokka_cdsrnaolap = false - annotation_prokka_rnammer = false - annotation_prokka_mincontiglen = 1 - annotation_prokka_evalue = 0.000001 - annotation_prokka_coverage = 80 - annotation_prokka_compliant = true - annotation_prokka_addgenes = false - annotation_prokka_retaincontigheaders = false + annotation_tool = 'pyrodigal' + save_annotations = false + + annotation_prodigal_singlemode = false + annotation_prodigal_closed = false + annotation_prodigal_transtable = 11 + annotation_prodigal_forcenonsd = false + + annotation_pyrodigal_singlemode = false + annotation_pyrodigal_closed = false + annotation_pyrodigal_transtable = 11 + annotation_pyrodigal_forcenonsd = false + + annotation_bakta_db_localpath = null + annotation_bakta_db_downloadtype = 'full' + annotation_bakta_singlemode = false + annotation_bakta_mincontiglen = 1 + annotation_bakta_translationtable = 11 + annotation_bakta_gram = '?' + annotation_bakta_complete = false + annotation_bakta_renamecontigheaders = false + annotation_bakta_compliant = false + annotation_bakta_trna = false + annotation_bakta_tmrna = false + annotation_bakta_rrna = false + annotation_bakta_ncrna = false + annotation_bakta_ncrnaregion = false + annotation_bakta_crispr = false + annotation_bakta_skipcds = false + annotation_bakta_pseudo = false + annotation_bakta_skipsorf = false + annotation_bakta_gap = false + annotation_bakta_ori = false + annotation_bakta_activate_plot = false + + annotation_prokka_singlemode = false + annotation_prokka_rawproduct = false + annotation_prokka_kingdom = 'Bacteria' + annotation_prokka_gcode = 11 + annotation_prokka_cdsrnaolap = false + annotation_prokka_rnammer = false + annotation_prokka_mincontiglen = 1 + annotation_prokka_evalue = 0.000001 + annotation_prokka_coverage = 80 + annotation_prokka_compliant = true + annotation_prokka_addgenes = false + annotation_prokka_retaincontigheaders = false // Database downloading options - save_databases = false + save_databases = false // AMP options - run_amp_screening = false + run_amp_screening = false - amp_skip_amplify = false + amp_skip_amplify = false - amp_skip_macrel = false + amp_skip_macrel = false - amp_skip_ampir = false - amp_ampir_model = 'precursor' - amp_ampir_minlength = 10 + amp_skip_ampir = false + amp_ampir_model = 'precursor' + amp_ampir_minlength = 10 - amp_skip_hmmsearch = false - amp_hmmsearch_models = null - amp_hmmsearch_savealignments = false - amp_hmmsearch_savetargets = false - amp_hmmsearch_savedomains = false + amp_skip_hmmsearch = false + amp_hmmsearch_models = null + amp_hmmsearch_savealignments = false + amp_hmmsearch_savetargets = false + amp_hmmsearch_savedomains = false - amp_ampcombi_db = null - amp_ampcombi_cutoff = 0 + amp_ampcombi_db = null + amp_ampcombi_cutoff = 0 // ARG options - run_arg_screening = false - - arg_skip_fargene = false - arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' - arg_fargene_savetmpfiles = false - arg_fargene_minorflength = 90 - arg_fargene_score = null - arg_fargene_translationformat = 'pearson' - arg_fargene_orffinder = false - - arg_skip_rgi = false - arg_rgi_savejson = false - arg_rgi_savetmpfiles = false - arg_rgi_alignmenttool = 'BLAST' - arg_rgi_includeloose = true - arg_rgi_excludenudge = true - arg_rgi_lowquality = false - arg_rgi_data = 'NA' - - arg_skip_amrfinderplus = false - arg_amrfinderplus_db = null - arg_amrfinderplus_identmin = -1 - arg_amrfinderplus_coveragemin = 0.5 - arg_amrfinderplus_translationtable = 11 - arg_amrfinderplus_plus = false - arg_amrfinderplus_name = false - - arg_skip_deeparg = false - arg_deeparg_data = null - arg_deeparg_data_version = 2 // Make sure to update on module version bump! - arg_deeparg_model = 'LS' - arg_deeparg_minprob = 0.8 - arg_deeparg_alignmentidentity = 50 - arg_deeparg_alignmentevalue = 1e-10 - arg_deeparg_alignmentoverlap = 0.8 - arg_deeparg_numalignmentsperentry = 1000 - - arg_skip_abricate = false - arg_abricate_db = 'ncbi' - arg_abricate_minid = 80 - arg_abricate_mincov = 80 - - arg_hamronization_summarizeformat = 'tsv' + run_arg_screening = false + + arg_skip_fargene = false + arg_fargene_hmmmodel = 'class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme' + arg_fargene_savetmpfiles = false + arg_fargene_minorflength = 90 + arg_fargene_score = null + arg_fargene_translationformat = 'pearson' + arg_fargene_orffinder = false + + arg_skip_rgi = false + arg_rgi_savejson = false + arg_rgi_savetmpfiles = false + arg_rgi_alignmenttool = 'BLAST' + arg_rgi_includeloose = true + arg_rgi_excludenudge = true + arg_rgi_lowquality = false + arg_rgi_data = 'NA' + + arg_skip_amrfinderplus = false + arg_amrfinderplus_db = null + arg_amrfinderplus_identmin = -1 + arg_amrfinderplus_coveragemin = 0.5 + arg_amrfinderplus_translationtable = 11 + arg_amrfinderplus_plus = false + arg_amrfinderplus_name = false + + arg_skip_deeparg = false + arg_deeparg_data = null + arg_deeparg_data_version = 2 // Make sure to update on module version bump! + arg_deeparg_model = 'LS' + arg_deeparg_minprob = 0.8 + arg_deeparg_alignmentidentity = 50 + arg_deeparg_alignmentevalue = 1e-10 + arg_deeparg_alignmentoverlap = 0.8 + arg_deeparg_numalignmentsperentry = 1000 + + arg_skip_abricate = false + arg_abricate_db = 'ncbi' + arg_abricate_minid = 80 + arg_abricate_mincov = 80 + + arg_hamronization_summarizeformat = 'tsv' // BGC options - run_bgc_screening = false - - bgc_skip_antismash = false - bgc_antismash_databases = null - bgc_antismash_installationdirectory = null - bgc_antismash_cbgeneral = false - bgc_antismash_cbknownclusters = false - bgc_antismash_cbsubclusters = false - bgc_antismash_smcogtrees = false - bgc_antismash_ccmibig = false - bgc_antismash_contigminlength = 1000 - bgc_antismash_hmmdetectionstrictness = 'relaxed' - bgc_antismash_taxon = 'bacteria' - bgc_antismash_sampleminlength = 1000 - - bgc_skip_deepbgc = false - bgc_deepbgc_database = null - bgc_deepbgc_score = 0.5 - bgc_deepbgc_prodigalsinglemode = false - bgc_deepbgc_mergemaxproteingap = 0 - bgc_deepbgc_mergemaxnuclgap = 0 - bgc_deepbgc_minnucl = 1 - bgc_deepbgc_minproteins = 1 - bgc_deepbgc_mindomains = 1 - bgc_deepbgc_minbiodomains = 0 - bgc_deepbgc_classifierscore = 0.5 - - bgc_skip_gecco = false - bgc_gecco_cds = 3 - bgc_gecco_threshold = 0.8 - bgc_gecco_pfilter = 0.000000001 - bgc_gecco_edgedistance = 0 - bgc_gecco_mask = false - - bgc_skip_hmmsearch = false - bgc_hmmsearch_models = null - bgc_hmmsearch_savealignments = false - bgc_hmmsearch_savetargets = false - bgc_hmmsearch_savedomains = false + run_bgc_screening = false + + bgc_skip_antismash = false + bgc_antismash_databases = null + bgc_antismash_installationdirectory = null + bgc_antismash_cbgeneral = false + bgc_antismash_cbknownclusters = false + bgc_antismash_cbsubclusters = false + bgc_antismash_smcogtrees = false + bgc_antismash_ccmibig = false + bgc_antismash_contigminlength = 1000 + bgc_antismash_hmmdetectionstrictness = 'relaxed' + bgc_antismash_taxon = 'bacteria' + bgc_antismash_sampleminlength = 1000 + + bgc_skip_deepbgc = false + bgc_deepbgc_database = null + bgc_deepbgc_score = 0.5 + bgc_deepbgc_prodigalsinglemode = false + bgc_deepbgc_mergemaxproteingap = 0 + bgc_deepbgc_mergemaxnuclgap = 0 + bgc_deepbgc_minnucl = 1 + bgc_deepbgc_minproteins = 1 + bgc_deepbgc_mindomains = 1 + bgc_deepbgc_minbiodomains = 0 + bgc_deepbgc_classifierscore = 0.5 + + bgc_skip_gecco = false + bgc_gecco_cds = 3 + bgc_gecco_threshold = 0.8 + bgc_gecco_pfilter = 0.000000001 + bgc_gecco_edgedistance = 0 + bgc_gecco_mask = false + + bgc_skip_hmmsearch = false + bgc_hmmsearch_models = null + bgc_hmmsearch_savealignments = false + bgc_hmmsearch_savetargets = false + bgc_hmmsearch_savedomains = false // MultiQC options multiqc_config = null diff --git a/nextflow_schema.json b/nextflow_schema.json index a0d58dec..275583f5 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -74,13 +74,13 @@ "description": "These options influence whether to activate the taxonomic classification of the input nucleotide sequences.", "default": "", "properties": { - "run_taxonomic_classification": { + "run_taxa_classification": { "type": "boolean", "description": "Activates the taxonomic classification of input mucleotide sequences.", "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by deafult) if the input nucleotide sequences represnet a single known genome or *nf-core/mag* was run beforhand. Turning on this flag relatively decreases the pipleine speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", "fa_icon": "fas fa-ad" }, - "taxonomic_classification_tool": { + "taxa_classification_tool": { "type": "string", "default": "mmseqs2", "help_text": "This flag specifies which tool for taxonomic classification should be activated. At the moment only 'MMseqs2' is incorporated in the pipeline.", @@ -96,19 +96,19 @@ "description": "These parameters influence the database to be used in classifying the taxonomy.", "default": "", "properties": { - "mmseqs_databases_localpath": { + "taxa_classification_mmseqs_databases_localpath": { "description": "Specify a path to MMseqs2-formatted database.", "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", "fa_icon": "fab fa-stackpath" }, - "mmseqs_databases_id": { + "taxa_classification_mmseqs_databases_id": { "type": "string", "default": "Kalamari", "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" }, - "mmseqs_databases_savetmp": { + "taxa_classification_mmseqs_databases_savetmp": { "type": "boolean", "help_text": "This flag saves the temporary files from downloading the database and formatting them in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", "description": "Specify whether the temporary files should be saved.", @@ -123,55 +123,55 @@ "description": "These parameters influence the taxonomic classification step.", "default": "", "properties": { - "mmseqs_taxonomy_savetmp": { + "taxa_classification_mmseqs_taxonomy_savetmp": { "type": "boolean", "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--remove-tmp-files`\".\n", "description": "Specify whether to save the temporary files.", "fa_icon": "fab fa-adversal" }, - "mmseqs_taxonomy_searchtype": { + "taxa_classification_mmseqs_taxonomy_searchtype": { "type": "integer", "default": 2, "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--search-type`\".", "description": "Specify the alignment type between database and query.", "fa_icon": "fas fa-align-center" }, - "mmseqs_taxonomy_lcaranks": { + "taxa_classification_mmseqs_taxonomy_lcaranks": { "type": "string", "default": "kingdom,phylum,class,order,family,genus,species", "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final `.tsv` file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-ranks`\".", "description": "Specify the taxonomic levels to display in the result table.", "fa_icon": "fas fa-stream" }, - "mmseqs_taxonomy_taxlineage": { + "taxa_classification_mmseqs_taxonomy_taxlineage": { "type": "integer", "default": 1, "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g., k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g., 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", "description": "Specify whether to include or remove the taxonomic lineage.", "fa_icon": "fab fa-audible" }, - "mmseqs_taxonomy_sensitivity": { + "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "string", "default": "5.0", "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g., '1.0' and a a very sensitive search requires e.g., '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, - "mmseqs_taxonomy_orffilters": { + "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "string", "default": "2.0", "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--orf-filter-s`\".", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-clock" }, - "mmseqs_taxonomy_lcamode": { + "taxa_classification_mmseqs_taxonomy_lcamode": { "type": "integer", "default": 3, "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like evalue and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", "description": "Specify the mode to assign the taxonomy.", "fa_icon": "fas fa-broom" }, - "mmseqs_taxonomy_votemode": { + "taxa_classification_mmseqs_taxonomy_votemode": { "type": "integer", "default": 1, "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--vote-mode`\".", diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 04b6f88d..ea5f1c6e 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -107,14 +107,14 @@ workflow AMP { ch_versions = ch_versions.mix(AMPCOMBI.out.versions) //AMPCOMBI concatenation - if ( !params.run_taxonomic_classification ) { + if ( !params.run_taxa_classification ) { ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', storeDir: "${params.outdir}/reports/ampcombi",keepHeader:true) } else { ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile(name: 'ampcombi_complete_summary.tsv', keepHeader:true) } // MERGE_TAXONOMY - if ( params.run_taxonomic_classification ) { + if ( params.run_taxa_classification ) { ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index 86385668..eb03836d 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -18,16 +18,16 @@ workflow TAXA_CLASS { ch_taxonomy_querydb_taxdb = Channel.empty() ch_taxonomy_tsv = Channel.empty() - if ( params.taxonomic_classification_tool == 'mmseqs2') { + if ( params.taxa_classification_tool == 'mmseqs2') { // Download the ref db if not supplied by user // MMSEQS_DATABASE - if ( params.mmseqs_databases_localpath != null ) { + if ( params.taxa_classification_mmseqs_databases_localpath != null ) { ch_mmseqs_db = Channel - .fromPath( params.mmseqs_databases_localpath ) + .fromPath( params.taxa_classification_mmseqs_databases_localpath ) .first() } else { - MMSEQS_DATABASES ( params.mmseqs_databases_id ) + MMSEQS_DATABASES ( params.taxa_classification_mmseqs_databases_id ) ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 089b15ee..a5f448ff 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -112,7 +112,7 @@ workflow FUNCSCAN { // The final subworkflow reports need taxonomic classification. // This can be either on NT or AA level depending on annotation. // TODO: Only NT at the moment. AA tax. classification will be added only when its PR is merged. - if ( params.run_taxonomic_classification ) { + if ( params.run_taxa_classification ) { TAXA_CLASS ( ch_prepped_input ) ch_versions = ch_versions.mix(TAXA_CLASS.out.versions) ch_taxonomy_tsv = TAXA_CLASS.out.sample_taxonomy @@ -203,7 +203,7 @@ workflow FUNCSCAN { /* AMPs */ - if ( params.run_amp_screening && !params.run_taxonomic_classification ) { + if ( params.run_amp_screening && !params.run_taxa_classification ) { AMP ( ch_prepped_input, ch_annotation_faa @@ -216,7 +216,7 @@ workflow FUNCSCAN { ch_taxonomy_tsv ) ch_versions = ch_versions.mix(AMP.out.versions) - } else if ( params.run_amp_screening && params.run_taxonomic_classification ) { + } else if ( params.run_amp_screening && params.run_taxa_classification ) { AMP ( ch_prepped_input, ch_annotation_faa @@ -238,7 +238,7 @@ workflow FUNCSCAN { /* ARGs */ - if ( params.run_arg_screening && !params.run_taxonomic_classification ) { + if ( params.run_arg_screening && !params.run_taxa_classification ) { if (params.arg_skip_deeparg) { ARG ( ch_prepped_input, @@ -258,7 +258,7 @@ workflow FUNCSCAN { ) } ch_versions = ch_versions.mix(ARG.out.versions) - } else if ( params.run_arg_screening && params.run_taxonomic_classification ) { + } else if ( params.run_arg_screening && params.run_taxa_classification ) { if (params.arg_skip_deeparg) { ARG ( ch_prepped_input, @@ -293,7 +293,7 @@ workflow FUNCSCAN { /* BGCs */ - if ( params.run_bgc_screening && !params.run_taxonomic_classification ) { + if ( params.run_bgc_screening && !params.run_taxa_classification ) { BGC ( ch_prepped_input, ch_annotation_gff @@ -317,7 +317,7 @@ workflow FUNCSCAN { ch_taxonomy_tsv ) ch_versions = ch_versions.mix(BGC.out.versions) - } else if ( params.run_bgc_screening && params.run_taxonomic_classification ) { + } else if ( params.run_bgc_screening && params.run_taxa_classification ) { BGC ( ch_prepped_input, ch_annotation_gff From 0c61e7f67bc2a8bfd44847c208f7bed89431ca35 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 29 Mar 2024 02:31:54 +0100 Subject: [PATCH 105/341] fix params in arg and bgc nf --- subworkflows/local/arg.nf | 2 +- subworkflows/local/bgc.nf | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index a8418fa3..f2724867 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -149,7 +149,7 @@ workflow ARG { ch_versions = ch_versions.mix(HAMRONIZATION_SUMMARIZE.out.versions) // MERGE_TAXONOMY - if ( params.run_taxonomic_classification ) { + if ( params.run_taxa_classification ) { ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() MERGE_TAXONOMY_HAMRONIZATION(HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 0420e09c..edbfada2 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -188,14 +188,14 @@ workflow BGC { ch_versions = ch_versions.mix(COMBGC.out.versions) // COMBGC concatenation - if ( !params.run_taxonomic_classification ) { + if ( !params.run_taxa_classification ) { ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true) } else { ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile(name: 'combgc_complete_summary.tsv', keepHeader:true) } // MERGE_TAXONOMY - if ( params.run_taxonomic_classification ) { + if ( params.run_taxa_classification ) { ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) From df631e68712aa691f304a2822a1289f17a30490b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 2 Apr 2024 11:58:13 +0200 Subject: [PATCH 106/341] add last review suggestions --- docs/usage.md | 14 +++++++------- subworkflows/local/bgc.nf | 11 +++++------ 2 files changed, 12 insertions(+), 13 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 98ed2b5f..2193a3e1 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -79,15 +79,15 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline - a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. -``` -taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' -``` + ```bash + --taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' + ``` -- an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses 'Kalamari' and runs an aminoacid based alignment. +- an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)' and runs an aminoacid based alignment. -``` -taxa_classification_mmseqs_databases_id 'Kalamari' -``` + ```bash + --taxa_classification_mmseqs_databases_id 'Kalamari' + ``` ### antiSMASH diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 0d168fe2..3626c283 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -198,15 +198,14 @@ workflow BGC { if ( params.run_taxa_classification ) { ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() - MERGE_TAXONOMY_COMBGC(ch_combgc_summaries, ch_mmseqs_taxonomy_list) - ch_versions = ch_versions.mix(MERGE_TAXONOMY_COMBGC.out.versions) + MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) + ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) - ch_tabix_input = Channel.of(['id':'combgc_complete_summary_taxonomy']) + ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) .combine(MERGE_TAXONOMY_COMBGC.out.tsv) - BGC_TABIX_BGZIP(ch_tabix_input) - ch_versions = ch_versions.mix(BGC_TABIX_BGZIP.out.versions) - + BGC_TABIX_BGZIP( ch_tabix_input ) + ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) } emit: From 67255e9797c3f1313405ff7fbf047b044dbdea28 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 2 Apr 2024 11:59:36 +0200 Subject: [PATCH 107/341] update usage.md from James --- docs/usage.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 2193a3e1..ea19430e 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -79,15 +79,15 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline - a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. - ```bash - --taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' - ``` + ```bash + --taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' + ``` - an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)' and runs an aminoacid based alignment. - ```bash - --taxa_classification_mmseqs_databases_id 'Kalamari' - ``` + ```bash + --taxa_classification_mmseqs_databases_id 'Kalamari' + ``` ### antiSMASH From 3eb03f611861034d8cb05eb61dd7dcf344689493 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 2 Apr 2024 12:39:07 +0200 Subject: [PATCH 108/341] fix linting --- conf/modules.config | 2 +- docs/usage.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index ba3487b6..6475bfaa 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -512,7 +512,7 @@ process { publishDir = [ path: { "${params.outdir}/reports/hamronization_summarize" }, mode: params.publish_dir_mode, - saveAs: { (params.run_taxonomic_classification == false) ? it : null } + saveAs: { (params.run_taxa_classification == false) ? it : null } ] } diff --git a/docs/usage.md b/docs/usage.md index ea19430e..27afb2ea 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -23,7 +23,7 @@ To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic - `--run_amp_screening` - `--run_arg_screening` - `--run_bgc_screening` -- `--run_taxonomic_classification` +- `--run_taxa_classification` When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. From f014be23bd6722c28a939c18f9c81a8c58cd5e6c Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 2 Apr 2024 13:22:46 +0200 Subject: [PATCH 109/341] update output.md --- docs/output.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/output.md b/docs/output.md index 0a4ce192..8aef8416 100644 --- a/docs/output.md +++ b/docs/output.md @@ -484,7 +484,7 @@ Output Summaries: - `hamronization_summarize/` one of the following: - `hamronization_combined_report.json`: summarised output in .json format - `hamronization_combined_report.tsv`: summarised output in .tsv format when the taxonomic classification is turned off (pipeline default). - - `hamronization_combined_report.tsv.gz`: summarised output in zipped format when the taxonomic classification is turned on by `run_taxonomic_classification`. + - `hamronization_combined_report.tsv.gz`: summarised output in zipped format when the taxonomic classification is turned on by `run_taxa_classification`. - `hamronization_combined_report.html`: interactive output in .html format @@ -541,7 +541,7 @@ Output Summaries: - `comBGC/` - `combgc_complete_summary.tsv`: summarised output from all BGC detection tools used in tsv format (all samples concatenated). This is the output given when the taxonomic classification is not activated, i.e., pipeline default. - - `combgc_complete_summary.tsv.gz`: summarised output in zipped format from all BGC detection tools used in tsv format (all samples concatenated) along with the taxonomic classification obtained when `run_taxonomic_classification` is activated. + - `combgc_complete_summary.tsv.gz`: summarised output in zipped format from all BGC detection tools used in tsv format (all samples concatenated) along with the taxonomic classification obtained when `run_taxa_classification` is activated. - `*/combgc_summary.tsv`: summarised output from all applied BGC detection tools in tsv format for each sample. From d974f15f009e79d33b8a512b0244cabbde3a0015 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 2 Apr 2024 16:28:11 +0200 Subject: [PATCH 110/341] add reviewers suggestions --- conf/modules.config | 8 ++++---- conf/test_taxonomy.config | 22 +++++++++++----------- docs/output.md | 14 +++++++------- nextflow_schema.json | 26 +++++++++++++------------- subworkflows/local/taxa_class.nf | 18 +++++++++--------- 5 files changed, 44 insertions(+), 44 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 6475bfaa..eb27c5a1 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -46,7 +46,7 @@ process { withName: MMSEQS_DATABASES { publishDir = [ - path: { "${params.outdir}/databases/mmseqs/" }, // dir==mmseqs_database/ + path: { "${params.outdir}/databases/mmseqs/" }, mode: params.publish_dir_mode, enabled: params.save_databases, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } @@ -520,7 +520,7 @@ process { publishDir = [ path: { "${params.outdir}/reports/hamronization_summarize" }, mode: params.publish_dir_mode, - saveAs: { _ -> null } //do not save the file + saveAs: { _ -> null } // do not save the file ] } @@ -547,7 +547,7 @@ process { publishDir = [ path: { "${params.outdir}/reports/ampcombi" }, mode: params.publish_dir_mode, - saveAs: { _ -> null } //do not save the file + saveAs: { _ -> null } // do not save the file ] } @@ -571,7 +571,7 @@ process { publishDir = [ path: { "${params.outdir}/reports/combgc" }, mode: params.publish_dir_mode, - saveAs: { _ -> null } //do not save the file + saveAs: { _ -> null } // do not save the file ] } diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index a168f0c4..ad477b3c 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -20,19 +20,19 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - run_taxa_classification = true - annotation_tool = 'prodigal' + run_taxa_classification = true + annotation_tool = 'prodigal' - run_arg_screening = true - arg_skip_deeparg = true - arg_skip_amrfinderplus = true + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true - run_amp_screening = true + run_amp_screening = true - run_bgc_screening = true - bgc_skip_deepbgc = true + run_bgc_screening = true + bgc_skip_deepbgc = true } diff --git a/docs/output.md b/docs/output.md index 8aef8416..f20d1cd2 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,7 +8,7 @@ The output of nf-core/funcscan provides reports for each of the functional group - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) -As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `taxa_classification_mmseqs_databases_savetmp` and `taxa_classification_mmseqs_taxonomy_savetmp` flags are set. +As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `--taxa_classification_mmseqs_databases_savetmp` and `--taxa_classification_mmseqs_taxonomy_savetmp` flags are set. Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [RGI](https://github.com/arpcard/rgi), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_databases` flag was set. @@ -106,8 +106,8 @@ Output Summaries: - `taxonomic_classification/mmseqs2_createtsv/` - `/`: - - `*.tsv`: tab separated table containing the taxonomic lineage of every contig only when available in the database. When a contig cannot be classified according to the database, it is assigned in the 'lineage' column as 'no ranK | unclassified'. -- `reports//_complete_summary_taxonomy.tsv.gz`: tab separated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `run_taxa_classification` is called. + - `*.tsv`: tab-separated table containing the taxonomic lineage of every contig. When a contig cannot be classified according to the database, it is assigned in the 'lineage' column as 'no rank | unclassified'. +- `reports//_complete_summary_taxonomy.tsv.gz`: tab-separated table containing the concatenated results from the summary tables along with the taxonomic classification if the parameter `--run_taxa_classification` is called. [MMseqs2](https://github.com/soedinglab/MMseqs2) classifies the taxonomic lineage of contigs based on the last common ancestor. The inferred taxonomic lineages are included in the final workflow summaries to annotate the potential source bacteria of the identified AMPs, ARGs, and/or BGCs. @@ -424,7 +424,7 @@ Output Summaries: Output files - `ampcombi/` - - `ampcombi_complete_summary.tsv`: tab separated table containing the concatenated results from the ampcombi summary tables. This is the output given when the taxonomic classification is not activated, i.e., pipeline default. + - `ampcombi_complete_summary.tsv`: tab-separated table containing the concatenated results from the AMPcombi summary tables. This is the output given when the taxonomic classification is not activated (pipeline default). - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. - `ampcombi.log`: a log file generated by ampcombi - `/*_ampcombi.csv`: summarised output in csv for each sample @@ -484,7 +484,7 @@ Output Summaries: - `hamronization_summarize/` one of the following: - `hamronization_combined_report.json`: summarised output in .json format - `hamronization_combined_report.tsv`: summarised output in .tsv format when the taxonomic classification is turned off (pipeline default). - - `hamronization_combined_report.tsv.gz`: summarised output in zipped format when the taxonomic classification is turned on by `run_taxa_classification`. + - `hamronization_combined_report.tsv.gz`: summarised output in gzipped format when the taxonomic classification is turned on by `--run_taxa_classification`. - `hamronization_combined_report.html`: interactive output in .html format @@ -540,8 +540,8 @@ Output Summaries: Output files - `comBGC/` - - `combgc_complete_summary.tsv`: summarised output from all BGC detection tools used in tsv format (all samples concatenated). This is the output given when the taxonomic classification is not activated, i.e., pipeline default. - - `combgc_complete_summary.tsv.gz`: summarised output in zipped format from all BGC detection tools used in tsv format (all samples concatenated) along with the taxonomic classification obtained when `run_taxa_classification` is activated. + - `combgc_complete_summary.tsv`: summarised output from all BGC detection tools used in tsv format (all samples concatenated). This is the output given when the taxonomic classification is not activated (pipeline default). + - `combgc_complete_summary.tsv.gz`: summarised output in gzipped format from all BGC detection tools used in tsv format (all samples concatenated) along with the taxonomic classification obtained when `--run_taxa_classification` is activated. - `*/combgc_summary.tsv`: summarised output from all applied BGC detection tools in tsv format for each sample. diff --git a/nextflow_schema.json b/nextflow_schema.json index a9db953d..31678cd0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -76,8 +76,8 @@ "properties": { "run_taxa_classification": { "type": "boolean", - "description": "Activates the taxonomic classification of input mucleotide sequences.", - "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by deafult) if the input nucleotide sequences represnet a single known genome or *nf-core/mag* was run beforhand. Turning on this flag relatively decreases the pipleine speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", + "description": "Activates the taxonomic classification of input nucleotide sequences.", + "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by default) if the input nucleotide sequences represent a single known genome or *nf-core/mag* was run beforehand. Turning on this flag relatively decreases the pipeline speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", "fa_icon": "fas fa-ad" }, "taxa_classification_tool": { @@ -104,13 +104,13 @@ "taxa_classification_mmseqs_databases_id": { "type": "string", "default": "Kalamari", - "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", + "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" }, "taxa_classification_mmseqs_databases_savetmp": { "type": "boolean", - "help_text": "This flag saves the temporary files from downloading the database and formatting them in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", + "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", "description": "Specify whether the temporary files should be saved.", "fa_icon": "fas fa-file-download" } @@ -146,14 +146,14 @@ "taxa_classification_mmseqs_taxonomy_taxlineage": { "type": "integer", "default": 1, - "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g., k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g., 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", + "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g. 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", "description": "Specify whether to include or remove the taxonomic lineage.", "fa_icon": "fab fa-audible" }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "string", "default": "5.0", - "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g., '1.0' and a a very sensitive search requires e.g., '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", + "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, @@ -167,7 +167,7 @@ "taxa_classification_mmseqs_taxonomy_lcamode": { "type": "integer", "default": 3, - "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like evalue and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", + "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like E-value and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", "description": "Specify the mode to assign the taxonomy.", "fa_icon": "fas fa-broom" }, @@ -373,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -394,7 +394,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 1e-6, + "default": 0.000001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -642,7 +642,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0, + "default": 0.0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" @@ -671,7 +671,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1, + "default": -1.0, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -989,7 +989,7 @@ "default": 1000, "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.", "fa_icon": "fas fa-ruler-horizontal", - "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> \u26a0\ufe0f This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" + "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" }, "bgc_antismash_contigminlength": { "type": "integer", @@ -1157,7 +1157,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 1e-9, + "default": 0.000000001, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index eb03836d..ec9f273a 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -2,10 +2,10 @@ TAXONOMIC CLASSIFICATION */ -include { MMSEQS_CREATEDB } from '../../modules/nf-core/mmseqs/createdb/main' -include { MMSEQS_DATABASES } from '../../modules/nf-core/mmseqs/databases/main' -include { MMSEQS_TAXONOMY } from '../../modules/nf-core/mmseqs/taxonomy/main' -include { MMSEQS_CREATETSV } from '../../modules/nf-core/mmseqs/createtsv/main' +include { MMSEQS_CREATEDB } from '../../modules/nf-core/mmseqs/createdb/main' +include { MMSEQS_DATABASES } from '../../modules/nf-core/mmseqs/databases/main' +include { MMSEQS_TAXONOMY } from '../../modules/nf-core/mmseqs/taxonomy/main' +include { MMSEQS_CREATETSV } from '../../modules/nf-core/mmseqs/createtsv/main' workflow TAXA_CLASS { take: @@ -35,21 +35,21 @@ workflow TAXA_CLASS { // Create db for query contigs, assign taxonomy and convert to table format // MMSEQS_CREATEDB MMSEQS_CREATEDB ( contigs ) - ch_versions = ch_versions.mix(MMSEQS_CREATEDB.out.versions) - ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db + ch_versions = ch_versions.mix( MMSEQS_CREATEDB.out.versions ) + ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db // MMSEQS_TAXONOMY MMSEQS_TAXONOMY ( ch_taxonomy_querydb, ch_mmseqs_db ) - ch_versions = ch_versions.mix(MMSEQS_TAXONOMY.out.versions) + ch_versions = ch_versions.mix( MMSEQS_TAXONOMY.out.versions ) ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy // MMSEQS_CREATETSV MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) - ch_versions = ch_versions.mix(MMSEQS_CREATETSV.out.versions) + ch_versions = ch_versions.mix( MMSEQS_CREATETSV.out.versions ) ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv } emit: versions = ch_versions - sample_taxonomy = ch_taxonomy_tsv //channel: [ val(meta), tsv ] + sample_taxonomy = ch_taxonomy_tsv // channel: [ val(meta), tsv ] } From 911595bcc31dabff29a15de9a79c1a6b003fcfa8 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Apr 2024 13:57:24 +0200 Subject: [PATCH 111/341] Version bump AMPlify --- CHANGELOG.md | 1 + modules.json | 2 +- .../nf-core/amplify/predict/environment.yml | 2 +- modules/nf-core/amplify/predict/main.nf | 15 +++- .../amplify/predict/tests/main.nf.test | 82 +++++++++++++++++++ .../amplify/predict/tests/main.nf.test.snap | 72 ++++++++++++++++ .../nf-core/amplify/predict/tests/tags.yml | 2 + 7 files changed, 172 insertions(+), 4 deletions(-) create mode 100644 modules/nf-core/amplify/predict/tests/main.nf.test create mode 100644 modules/nf-core/amplify/predict/tests/main.nf.test.snap create mode 100644 modules/nf-core/amplify/predict/tests/tags.yml diff --git a/CHANGELOG.md b/CHANGELOG.md index 41f396ab..87d071c7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -20,6 +20,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Tool | Previous version | New version | | ------------- | ---------------- | ----------- | +| AMPlify | 1.1.0 | 2.0.0 | | AMRFinderPlus | 3.11.18 | 3.12.8 | | antiSMASH | 6.1.1 | 7.1.0 | | DeepARG | 1.0.2 | 1.0.4 | diff --git a/modules.json b/modules.json index b0e54968..63241d75 100644 --- a/modules.json +++ b/modules.json @@ -22,7 +22,7 @@ }, "amplify/predict": { "branch": "master", - "git_sha": "b15e8f066db9071996e83c0bec4a5d1a6e0b7b65", + "git_sha": "5f9b79852ecea362439d5a302aa204bdee0e7f97", "installed_by": ["modules"] }, "amrfinderplus/run": { diff --git a/modules/nf-core/amplify/predict/environment.yml b/modules/nf-core/amplify/predict/environment.yml index 56b0ab6d..c980cf5e 100644 --- a/modules/nf-core/amplify/predict/environment.yml +++ b/modules/nf-core/amplify/predict/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::amplify=1.1.0 + - bioconda::amplify=2.0.0 diff --git a/modules/nf-core/amplify/predict/main.nf b/modules/nf-core/amplify/predict/main.nf index bfd50055..26108da7 100644 --- a/modules/nf-core/amplify/predict/main.nf +++ b/modules/nf-core/amplify/predict/main.nf @@ -5,8 +5,8 @@ process AMPLIFY_PREDICT { // WARN: Version information not provided by tool on CLI. Please update version string below when bumping container versions. conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/amplify:1.1.0--hdfd78af_0': - 'biocontainers/amplify:1.1.0--hdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/amplify:2.0.0--py36hdfd78af_1': + 'biocontainers/amplify:2.0.0--py36hdfd78af_1' }" input: tuple val(meta), path(faa) @@ -37,4 +37,15 @@ process AMPLIFY_PREDICT { AMPlify: \$(AMPlify --help | grep 'AMPlify v' | sed -e "s/^.*AMPlify v//") END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.tsv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + AMPlify: \$(AMPlify --help | grep 'AMPlify v' | sed -e "s/^.*AMPlify v//") + END_VERSIONS + """ } diff --git a/modules/nf-core/amplify/predict/tests/main.nf.test b/modules/nf-core/amplify/predict/tests/main.nf.test new file mode 100644 index 00000000..43c9155c --- /dev/null +++ b/modules/nf-core/amplify/predict/tests/main.nf.test @@ -0,0 +1,82 @@ +nextflow_process { + + name "Test Process AMPLIFY_PREDICT" + script "../main.nf" + process "AMPLIFY_PREDICT" + + tag "modules" + tag "modules_nfcore" + tag "amplify" + tag "amplify/predict" + tag "prodigal" + tag "gunzip" + + test("AMPlify predict (with Prodigal) - sarscov2 - contigs.fasta") { + + setup { + run("PRODIGAL") { + script "../../../prodigal/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.test_data['sarscov2']['illumina']['contigs_fasta'], checkIfExists: true)) + ]) + input[1] = "gbk" + """ + } + } + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = PRODIGAL.out.amino_acid_fasta + + """ + } + } + } + + when { + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("AMPlify predict - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file("test")) + ]) + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + +} diff --git a/modules/nf-core/amplify/predict/tests/main.nf.test.snap b/modules/nf-core/amplify/predict/tests/main.nf.test.snap new file mode 100644 index 00000000..d70e80eb --- /dev/null +++ b/modules/nf-core/amplify/predict/tests/main.nf.test.snap @@ -0,0 +1,72 @@ +{ + "AMPlify predict (with Prodigal) - sarscov2 - contigs.fasta - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,16927b54e09b999e96e4cbecb522d17c" + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,16927b54e09b999e96e4cbecb522d17c" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-05T12:58:56.67316521" + }, + "AMPlify predict (with Prodigal) - sarscov2 - contigs.fasta": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,1951084ce1d410028be86754997e5852" + ] + ], + "1": [ + "versions.yml:md5,16927b54e09b999e96e4cbecb522d17c" + ], + "tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,1951084ce1d410028be86754997e5852" + ] + ], + "versions": [ + "versions.yml:md5,16927b54e09b999e96e4cbecb522d17c" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-05T12:58:49.894554665" + } +} \ No newline at end of file diff --git a/modules/nf-core/amplify/predict/tests/tags.yml b/modules/nf-core/amplify/predict/tests/tags.yml new file mode 100644 index 00000000..592eb7bc --- /dev/null +++ b/modules/nf-core/amplify/predict/tests/tags.yml @@ -0,0 +1,2 @@ +amplify/predict: + - "modules/nf-core/amplify/predict/**" From a6e339daebc6ec7f0989367ecb7ca1c8b6c0ff42 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 9 Apr 2024 11:28:17 +0200 Subject: [PATCH 112/341] RGI database follows `--save-databases` logic and can also be supplied by user now. --- CHANGELOG.md | 1 + conf/modules.config | 11 ----------- docs/usage.md | 17 ++++++++++++++++- nextflow.config | 1 + nextflow_schema.json | 10 ++++++++-- subworkflows/local/arg.nf | 25 +++++++++++++++++++++---- 6 files changed, 47 insertions(+), 18 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 87d071c7..a7ab2c15 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,6 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#332](https://github.com/nf-core/funcscan/pull/332) & [#327](https://github.com/nf-core/funcscan/pull/327) Merged pipeline template of nf-core/tools version 2.12.1 (by @jfy133, @jasmezz) - [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) +- [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) ### `Fixed` diff --git a/conf/modules.config b/conf/modules.config index eb27c5a1..276001a5 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -302,17 +302,6 @@ process { ext.args = params.arg_fargene_orffinder ? '--orf-finder' : '' } - withName:RGI_CARDANNOTATION { - publishDir = [ - [ - path: { "${params.outdir}/databases/card" }, - mode: params.publish_dir_mode, - enabled: params.save_databases, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - ] - } - withName: RGI_MAIN { publishDir = [ [ diff --git a/docs/usage.md b/docs/usage.md index 27afb2ea..a6692ee4 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -220,6 +220,21 @@ with the version number so hAMRonization will correctly display the database ver > ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +### RGI + +RGI requires the database CARD which can be downloaded by nf-core/funcscan or supplied by the user manually. To download and supply the database yourself, do: + +1. Download [CARD](https://card.mcmaster.ca/latest/data) +2. Extract the archive. + +You can then supply the path to resulting database directory with: + +```bash +--arg_rgi_database '////' +``` + +> ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. + ### antiSMASH antiSMASH requires several databases for the detection of potential biosynthetic gene cluster (BGC) sequences (ClusterBlast, MIBiG, Pfam, Resfams, TIGRFAMs). @@ -243,7 +258,7 @@ Note that the names of the supplied folders must differ from each other (e.g. `a > ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. -> ℹ️ If installing with conda, the installation directory will be `lib/python3.8/site-packages/antismash` from the base directory of your conda install or conda environment directory. +> ℹ️ If installing with conda, the installation directory will be `lib/python3.10/site-packages/antismash` from the base directory of your conda install or conda environment directory. ### DeepBGC diff --git a/nextflow.config b/nextflow.config index 88d2f7db..56e73cd3 100644 --- a/nextflow.config +++ b/nextflow.config @@ -113,6 +113,7 @@ params { arg_fargene_orffinder = false arg_skip_rgi = false + arg_rgi_database = null arg_rgi_savejson = false arg_rgi_savetmpfiles = false arg_rgi_alignmenttool = 'BLAST' diff --git a/nextflow_schema.json b/nextflow_schema.json index 31678cd0..03eda8cb 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -847,6 +847,12 @@ "description": "Skip RGI during the ARG-screening.", "fa_icon": "fas fa-ban" }, + "arg_rgi_database": { + "type": "string", + "description": "Path to user-defined local CARD database.", + "fa_icon": "fas fa-layer-group", + "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this." + }, "arg_rgi_savejson": { "type": "boolean", "description": "Save RGI output .json file.", @@ -976,7 +982,7 @@ "type": "string", "description": "Path to user-defined local antiSMASH database.", "fa_icon": "fas fa-layer-group", - "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." + "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." }, "bgc_antismash_installationdirectory": { "type": "string", @@ -1046,7 +1052,7 @@ } }, "fa_icon": "fas fa-tools", - "help_text": "The antibiotics and Secondary Metabolite Analysis SHell (antiSMASH) carries out a genome-wide screening, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genomes. \n\nDocumentation: https://antismash.secondarymetabolites.org/#!/about" + "help_text": "The antibiotics and Secondary Metabolite Analysis SHell (antiSMASH) carries out a genome-wide screening, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genomes. \n\nDocumentation: https://antismash.secondarymetabolites.org/#!/about" }, "bgc_deepbgc": { "title": "BGC: deepBGC", diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index df781661..462058bf 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -85,10 +85,27 @@ workflow ARG { // RGI run if ( !params.arg_skip_rgi ) { - // Download and prepare CARD - UNTAR ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo(params.outdir + '/databases/card/data.tar.gz') ] ) - ch_versions = ch_versions.mix( UNTAR.out.versions ) - RGI_CARDANNOTATION ( UNTAR.out.untar.map{ it[1] } ) + if ( !params.arg_rgi_database ) { + + // Download und untar CARD + UNTAR ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo("${params.outdir}/databases/rgi/data.tar.gz") ] ) + ch_versions = ch_versions.mix( UNTAR.out.versions ) + rgi_database = UNTAR.out.untar.map{ it[1] } + if ( params.save_databases ) { + rgi_database.copyTo("${params.outdir}/databases/rgi/card") + } + + } else { + + // Use user-supplied database + rgi_database = params.arg_rgi_database + if ( params.save_databases ) { + file( rgi_database, checkIfExists: true ).copyTo("${params.outdir}/databases/rgi/card") + } + + } + + RGI_CARDANNOTATION ( rgi_database ) ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) RGI_MAIN ( contigs, RGI_CARDANNOTATION.out.db, [] ) From 38d4b1958b97289b06489651be4435d2076e72b9 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 10 Apr 2024 00:01:09 +0200 Subject: [PATCH 113/341] Use cardannotation output channel instead of copyTo function --- conf/modules.config | 11 +++++++++++ subworkflows/local/arg.nf | 6 ------ 2 files changed, 11 insertions(+), 6 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 276001a5..cb38acdf 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -302,6 +302,17 @@ process { ext.args = params.arg_fargene_orffinder ? '--orf-finder' : '' } +withName:RGI_CARDANNOTATION { + publishDir = [ + [ + path: { "${params.outdir}/databases/rgi" }, + mode: params.publish_dir_mode, + enabled: params.save_databases, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ] + } + withName: RGI_MAIN { publishDir = [ [ diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 462058bf..ebcdfd6d 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -91,17 +91,11 @@ workflow ARG { UNTAR ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo("${params.outdir}/databases/rgi/data.tar.gz") ] ) ch_versions = ch_versions.mix( UNTAR.out.versions ) rgi_database = UNTAR.out.untar.map{ it[1] } - if ( params.save_databases ) { - rgi_database.copyTo("${params.outdir}/databases/rgi/card") - } } else { // Use user-supplied database rgi_database = params.arg_rgi_database - if ( params.save_databases ) { - file( rgi_database, checkIfExists: true ).copyTo("${params.outdir}/databases/rgi/card") - } } From e2e900c0f6537ee04a2f140ea3c0d240187fe7c2 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 10 Apr 2024 00:16:56 +0200 Subject: [PATCH 114/341] Fix indent --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index cb38acdf..e29a7a1e 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -302,7 +302,7 @@ process { ext.args = params.arg_fargene_orffinder ? '--orf-finder' : '' } -withName:RGI_CARDANNOTATION { + withName:RGI_CARDANNOTATION { publishDir = [ [ path: { "${params.outdir}/databases/rgi" }, From ec3ebab1855395ca8a865043686d98f690a7c830 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 10 Apr 2024 13:23:01 +0200 Subject: [PATCH 115/341] Apply suggestions from code review --- conf/modules.config | 14 ++++++++++++++ nextflow_schema.json | 14 +++++++------- subworkflows/local/arg.nf | 10 +++++----- 3 files changed, 26 insertions(+), 12 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index e29a7a1e..4df4032e 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -302,6 +302,20 @@ process { ext.args = params.arg_fargene_orffinder ? '--orf-finder' : '' } + withName:UNTAR_CARD { + + ext.prefix = "card_database" + publishDir = [ + [ + path: { "${params.outdir}/databases/rgi" }, + mode: params.publish_dir_mode, + enabled: params.save_databases, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ] + + } + withName:RGI_CARDANNOTATION { publishDir = [ [ diff --git a/nextflow_schema.json b/nextflow_schema.json index 03eda8cb..9f578386 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -851,7 +851,7 @@ "type": "string", "description": "Path to user-defined local CARD database.", "fa_icon": "fas fa-layer-group", - "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this." + "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this.\n\n> Modifies tool parameter(s):\n> - RGI_CARDANNOTATION: `--input`" }, "arg_rgi_savejson": { "type": "boolean", @@ -871,28 +871,28 @@ "type": "string", "default": "BLAST", "description": "Specify the alignment tool to be used.", - "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. Using this flag the user can activate the alignment by DIAMOND again.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--alignment_tool`", + "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. Using this flag the user can activate the alignment by DIAMOND again.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", "enum": ["BLAST", "DIAMOND"], "fa_icon": "fas fa-align-justify" }, "arg_rgi_includeloose": { "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", - "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--include_loose`", + "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", "fa_icon": "far fa-hand-scissors", "default": false }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", - "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--include_nudge`", + "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", "fa_icon": "fas fa-hand-scissors", "default": false }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", - "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--low_quality`", + "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", "fa_icon": "fas fa-angle-double-down", "default": false }, @@ -900,14 +900,14 @@ "type": "string", "default": "NA", "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome)", - "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI: `--data`", + "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", "enum": ["NA", "wgs", "plasmid", "chromosome"], "fa_icon": "fas fa-database" }, "arg_rgi_split_prodigal_jobs": { "type": "boolean", "description": "Run multiple prodigal jobs simultaneously for contigs in a fasta file.", - "help_text": "Modifies tool parameter:\n> - RGI: `--split_prodigal_jobs`", + "help_text": "Modifies tool parameter:\n> - RGI_MAIN: `--split_prodigal_jobs`", "fa_icon": "fas fa-angle-double-down", "default": true } diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index ebcdfd6d..f56a1d67 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -16,7 +16,7 @@ include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamro include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' -include { UNTAR } from '../../modules/nf-core/untar/main' +include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' @@ -87,10 +87,10 @@ workflow ARG { if ( !params.arg_rgi_database ) { - // Download und untar CARD - UNTAR ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo("${params.outdir}/databases/rgi/data.tar.gz") ] ) - ch_versions = ch_versions.mix( UNTAR.out.versions ) - rgi_database = UNTAR.out.untar.map{ it[1] } + // Download and untar CARD + UNTAR_CARD ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true) ] ) + ch_versions = ch_versions.mix( UNTAR_CARD.out.versions ) + rgi_database = UNTAR_CARD.out.untar.map{ it[1] } } else { From 2212ffa6ce4fa335141169f8fec0c715e746e90c Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 10 Apr 2024 15:08:13 +0200 Subject: [PATCH 116/341] Remove all code reference to previous antismash bgc sample kick-out threshold --- modules.json | 175 +++++++++++++----- modules/nf-core/bioawk/bioawk.diff | 24 --- modules/nf-core/bioawk/main.nf | 41 ---- modules/nf-core/bioawk/meta.yml | 46 ----- .../deeparg/downloaddata/tests/main.nf.test | 56 ++++++ .../downloaddata/tests/main.nf.test.snap | 53 ++++++ .../deeparg/downloaddata/tests/tags.yml | 2 + .../deeparg/predict/tests/main.nf.test | 81 ++++++++ .../deeparg/predict/tests/main.nf.test.snap | 120 ++++++++++++ .../nf-core/deeparg/predict/tests/tags.yml | 2 + .../{bioawk => seqtk/seq}/environment.yml | 4 +- modules/nf-core/seqtk/seq/main.nf | 56 ++++++ modules/nf-core/seqtk/seq/meta.yml | 45 +++++ modules/nf-core/seqtk/seq/tests/main.nf.test | 88 +++++++++ .../nf-core/seqtk/seq/tests/main.nf.test.snap | 101 ++++++++++ .../nf-core/seqtk/seq/tests/standard.config | 5 + modules/nf-core/seqtk/seq/tests/tags.yml | 2 + nextflow.config | 1 - nextflow_schema.json | 7 - subworkflows/local/bgc.nf | 21 +-- workflows/funcscan.nf | 16 +- 21 files changed, 746 insertions(+), 200 deletions(-) delete mode 100644 modules/nf-core/bioawk/bioawk.diff delete mode 100644 modules/nf-core/bioawk/main.nf delete mode 100644 modules/nf-core/bioawk/meta.yml create mode 100644 modules/nf-core/deeparg/downloaddata/tests/main.nf.test create mode 100644 modules/nf-core/deeparg/downloaddata/tests/main.nf.test.snap create mode 100644 modules/nf-core/deeparg/downloaddata/tests/tags.yml create mode 100644 modules/nf-core/deeparg/predict/tests/main.nf.test create mode 100644 modules/nf-core/deeparg/predict/tests/main.nf.test.snap create mode 100644 modules/nf-core/deeparg/predict/tests/tags.yml rename modules/nf-core/{bioawk => seqtk/seq}/environment.yml (62%) create mode 100644 modules/nf-core/seqtk/seq/main.nf create mode 100644 modules/nf-core/seqtk/seq/meta.yml create mode 100644 modules/nf-core/seqtk/seq/tests/main.nf.test create mode 100644 modules/nf-core/seqtk/seq/tests/main.nf.test.snap create mode 100644 modules/nf-core/seqtk/seq/tests/standard.config create mode 100644 modules/nf-core/seqtk/seq/tests/tags.yml diff --git a/modules.json b/modules.json index 63241d75..83523c2f 100644 --- a/modules.json +++ b/modules.json @@ -8,193 +8,268 @@ "abricate/run": { "branch": "master", "git_sha": "02dd89c60aa318ad8e8b6060856e90cb66481d2c", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "ampcombi": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "ampir": { "branch": "master", "git_sha": "8534344b57d22107b9a3829c92da71cb2b1329a8", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "amplify/predict": { "branch": "master", "git_sha": "5f9b79852ecea362439d5a302aa204bdee0e7f97", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "amrfinderplus/run": { "branch": "master", "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "amrfinderplus/update": { "branch": "master", "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "antismash/antismashlite": { "branch": "master", "git_sha": "1c78323903f07d62bb57686914b567fb2018b1e4", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", "git_sha": "6c7bac5e7c4c00c43803df47e7db5d0c344b7ac4", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "bakta/bakta": { "branch": "master", "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "bakta/baktadbdownload": { "branch": "master", "git_sha": "7c06e6820fa3918bc28a040e794f8a2b39fabadb", - "installed_by": ["modules"] - }, - "bioawk": { - "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": ["modules"], - "patch": "modules/nf-core/bioawk/bioawk.diff" + "installed_by": [ + "modules" + ] }, "deeparg/downloaddata": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deeparg/predict": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deepbgc/download": { "branch": "master", "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deepbgc/pipeline": { "branch": "master", "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "fargene": { "branch": "master", "git_sha": "2506084773f9fa01b65b25058cd5a010f87395b4", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "gecco/run": { "branch": "master", "git_sha": "f6867fb2512d9a6c276af0c50d59fab6df46d7dd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "gunzip": { "branch": "master", "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/abricate": { "branch": "master", "git_sha": "be5430a0d9dc63f71d5140ea2a3489b439d0bcad", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/amrfinderplus": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/deeparg": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/fargene": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/rgi": { "branch": "master", "git_sha": "483e4838a2a009e826ea14da0dfc6bcaccef5ad1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/summarize": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hmmer/hmmsearch": { "branch": "master", "git_sha": "b046a286c8240ebe3412ddf8ae901d47008d1ca7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "macrel/contigs": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/createdb": { "branch": "master", "git_sha": "18a43d316b6fd683dc2346867b42882b99811cfd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/createtsv": { "branch": "master", "git_sha": "5d849d54f06174c3313eb50c776d4916912db16b", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/databases": { "branch": "master", "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/taxonomy": { "branch": "master", "git_sha": "8455be677998258bf40ab3be550c6a96f456cc23", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "multiqc": { "branch": "master", "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "prodigal": { "branch": "master", "git_sha": "2a196d6bfea8b6b5f49fc1885e39fae5f50bc2a0", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "prokka": { "branch": "master", "git_sha": "49ebda931c36c2b282f7958d00e1236b751f1031", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "pyrodigal": { "branch": "master", "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "rgi/cardannotation": { "branch": "master", "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "rgi/main": { "branch": "master", "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] + }, + "seqtk/seq": { + "branch": "master", + "git_sha": "7f88aae93c69586c0789322b77743ee0ef469502", + "installed_by": [ + "modules" + ] }, "tabix/bgzip": { "branch": "master", "git_sha": "09d3c8c29b31a2dfd610305b10550f0e1dbcd4a9", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "untar": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] } } }, @@ -203,20 +278,26 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfvalidation_plugin": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] } } } } } -} +} \ No newline at end of file diff --git a/modules/nf-core/bioawk/bioawk.diff b/modules/nf-core/bioawk/bioawk.diff deleted file mode 100644 index 54255a5c..00000000 --- a/modules/nf-core/bioawk/bioawk.diff +++ /dev/null @@ -1,24 +0,0 @@ -Changes in module 'nf-core/bioawk' ---- modules/nf-core/bioawk/main.nf -+++ modules/nf-core/bioawk/main.nf -@@ -12,7 +12,8 @@ - - output: - tuple val(meta), path("*.gz"), emit: output -- path "versions.yml" , emit: versions -+ tuple val(meta), env(LONGEST), emit: longest -+ path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when -@@ -30,6 +31,8 @@ - - gzip ${prefix} - -+ LONGEST=\$(zcat ${prefix}.gz | grep -v '>' | sort -n | tail -n 1) -+ - cat <<-END_VERSIONS > versions.yml - "${task.process}": - bioawk: $VERSION - -************************************************************ diff --git a/modules/nf-core/bioawk/main.nf b/modules/nf-core/bioawk/main.nf deleted file mode 100644 index eaaf8e46..00000000 --- a/modules/nf-core/bioawk/main.nf +++ /dev/null @@ -1,41 +0,0 @@ -process BIOAWK { - tag "$meta.id" - label 'process_single' - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/bioawk:1.0--h5bf99c6_6': - 'biocontainers/bioawk:1.0--h5bf99c6_6' }" - - input: - tuple val(meta), path(input) - - output: - tuple val(meta), path("*.gz"), emit: output - tuple val(meta), env(LONGEST), emit: longest - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' // args is used for the main arguments of the tool - prefix = task.ext.prefix ?: "${meta.id}" - - def VERSION = '1.0' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. - """ - bioawk \\ - $args \\ - $input \\ - > ${prefix} - - gzip ${prefix} - - LONGEST=\$(zcat ${prefix}.gz | grep -v '>' | sort -n | tail -n 1) - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - bioawk: $VERSION - END_VERSIONS - """ -} diff --git a/modules/nf-core/bioawk/meta.yml b/modules/nf-core/bioawk/meta.yml deleted file mode 100644 index c9d00111..00000000 --- a/modules/nf-core/bioawk/meta.yml +++ /dev/null @@ -1,46 +0,0 @@ -name: "bioawk" -description: Bioawk is an extension to Brian Kernighan's awk, adding the support of several common biological data formats. -keywords: - - bioawk - - fastq - - fasta - - sam - - file manipulation - - awk -tools: - - "bioawk": - description: "BWK awk modified for biological data" - homepage: "https://github.com/lh3/bioawk" - documentation: "https://github.com/lh3/bioawk" - tool_dev_url: "https://github.com/lh3/bioawk" - licence: "['Free software license (https://github.com/lh3/bioawk/blob/master/README.awk#L1)']" -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - input: - type: file - description: Input sequence biological sequence file (optionally gzipped) to be manipulated via program specified in `$args`. - pattern: "*.{bed,gff,sam,vcf,fastq,fasta,tab,bed.gz,gff.gz,sam.gz,vcf.gz,fastq.gz,fasta.gz,tab.gz}" -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - output: - type: file - description: | - Manipulated and gzipped version of input sequence file following program specified in `args`. - File name will be what is specified in `$prefix`. Do not include `.gz` suffix in `$prefix`! Output files` will be gzipped for you! - pattern: "*.gz" -authors: - - "@jfy133" -maintainers: - - "@jfy133" diff --git a/modules/nf-core/deeparg/downloaddata/tests/main.nf.test b/modules/nf-core/deeparg/downloaddata/tests/main.nf.test new file mode 100644 index 00000000..8e8c7647 --- /dev/null +++ b/modules/nf-core/deeparg/downloaddata/tests/main.nf.test @@ -0,0 +1,56 @@ +nextflow_process { + + name "Test Process DEEPARG_DOWNLOADDATA" + script "../main.nf" + process "DEEPARG_DOWNLOADDATA" + + tag "modules" + tag "modules_nfcore" + tag "deeparg" + tag "deeparg/downloaddata" + + test("downloaddata") { + + + when { + process { + """ + // No input required + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot ( + file(process.out.db.get(0)).list().sort(), + process.out.versions, + ).match() } + ) + } + + } + + test("downloaddata - stub") { + + options "-stub" + + when { + process { + """ + // No input required + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/deeparg/downloaddata/tests/main.nf.test.snap b/modules/nf-core/deeparg/downloaddata/tests/main.nf.test.snap new file mode 100644 index 00000000..fca46527 --- /dev/null +++ b/modules/nf-core/deeparg/downloaddata/tests/main.nf.test.snap @@ -0,0 +1,53 @@ +{ + "downloaddata": { + "content": [ + [ + "LICENSE:md5,f244898ceed024da6d64a1b97746edb1", + "README.md:md5,6c0450350c2d52c0f9b5d81c3d22ea7b", + "__MACOSX", + "bin", + "database", + "deeparg", + "deeparg.gz", + "gg13", + "model", + "scripts" + ], + [ + "versions.yml:md5,30e73617295a9f10ac7781bfe8ba617f" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T16:40:43.022804921" + }, + "downloaddata - stub": { + "content": [ + { + "0": [ + [ + + ] + ], + "1": [ + "versions.yml:md5,30e73617295a9f10ac7781bfe8ba617f" + ], + "db": [ + [ + + ] + ], + "versions": [ + "versions.yml:md5,30e73617295a9f10ac7781bfe8ba617f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T16:40:47.261220647" + } +} \ No newline at end of file diff --git a/modules/nf-core/deeparg/downloaddata/tests/tags.yml b/modules/nf-core/deeparg/downloaddata/tests/tags.yml new file mode 100644 index 00000000..b909db89 --- /dev/null +++ b/modules/nf-core/deeparg/downloaddata/tests/tags.yml @@ -0,0 +1,2 @@ +deeparg/downloaddata: + - "modules/nf-core/deeparg/downloaddata/**" diff --git a/modules/nf-core/deeparg/predict/tests/main.nf.test b/modules/nf-core/deeparg/predict/tests/main.nf.test new file mode 100644 index 00000000..2c48e963 --- /dev/null +++ b/modules/nf-core/deeparg/predict/tests/main.nf.test @@ -0,0 +1,81 @@ +nextflow_process { + + name "Test Process DEEPARG_PREDICT" + script "../main.nf" + process "DEEPARG_PREDICT" + + tag "modules" + tag "modules_nfcore" + tag "deeparg" + tag "deeparg/predict" + tag "deeparg/downloaddata" + + setup { + run("DEEPARG_DOWNLOADDATA") { + script "../../../deeparg/downloaddata/main.nf" + process { + """ + // No input necessary + """ + } + } + + } + + test("bacteroides_fragilis - fasta") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true), + 'LS' + ] + input[1] = DEEPARG_DOWNLOADDATA.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + process.out.daa_tsv, + process.out.arg, + file(process.out.daa[0][1]).name, + path(process.out.potential_arg[0][1]).readLines().first().contains("#ARG") + ).match() + } + ) + } + + } + + test("bacteroides_fragilis - fasta - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true), + 'LS' + ] + input[1] = DEEPARG_DOWNLOADDATA.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/deeparg/predict/tests/main.nf.test.snap b/modules/nf-core/deeparg/predict/tests/main.nf.test.snap new file mode 100644 index 00000000..fa5df047 --- /dev/null +++ b/modules/nf-core/deeparg/predict/tests/main.nf.test.snap @@ -0,0 +1,120 @@ +{ + "bacteroides_fragilis - fasta": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "test.align.daa.tsv:md5,46b6eba345742365fc1dbd5b4bacd3a2" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ] + ], + "test.align.daa", + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T20:55:06.511718259" + }, + "bacteroides_fragilis - fasta - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.align.daa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + "test.mapping.ARG:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "test.mapping.potential.ARG:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + "versions.yml:md5,1668194fbcb82f7cce4699baa00c02a1" + ], + "arg": [ + [ + { + "id": "test", + "single_end": false + }, + "test.mapping.ARG:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "daa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.align.daa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "daa_tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "potential_arg": [ + [ + { + "id": "test", + "single_end": false + }, + "test.mapping.potential.ARG:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,1668194fbcb82f7cce4699baa00c02a1" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-07T16:50:17.147755715" + } +} \ No newline at end of file diff --git a/modules/nf-core/deeparg/predict/tests/tags.yml b/modules/nf-core/deeparg/predict/tests/tags.yml new file mode 100644 index 00000000..7fa73e37 --- /dev/null +++ b/modules/nf-core/deeparg/predict/tests/tags.yml @@ -0,0 +1,2 @@ +deeparg/predict: + - "modules/nf-core/deeparg/predict/**" diff --git a/modules/nf-core/bioawk/environment.yml b/modules/nf-core/seqtk/seq/environment.yml similarity index 62% rename from modules/nf-core/bioawk/environment.yml rename to modules/nf-core/seqtk/seq/environment.yml index 5fdfd417..78dc2c84 100644 --- a/modules/nf-core/bioawk/environment.yml +++ b/modules/nf-core/seqtk/seq/environment.yml @@ -1,7 +1,7 @@ -name: bioawk +name: seqtk_seq channels: - conda-forge - bioconda - defaults dependencies: - - bioconda::bioawk=1.0 + - bioconda::seqtk=1.4 diff --git a/modules/nf-core/seqtk/seq/main.nf b/modules/nf-core/seqtk/seq/main.nf new file mode 100644 index 00000000..3199f7ec --- /dev/null +++ b/modules/nf-core/seqtk/seq/main.nf @@ -0,0 +1,56 @@ +process SEQTK_SEQ { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/seqtk:1.4--he4a0461_1' : + 'biocontainers/seqtk:1.4--he4a0461_1' }" + + input: + tuple val(meta), path(fastx) + + output: + tuple val(meta), path("*.gz") , emit: fastx + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + def extension = "fastq" + if ("$fastx" ==~ /.+\.fasta|.+\.fasta.gz|.+\.fa|.+\.fa.gz|.+\.fas|.+\.fas.gz|.+\.fna|.+\.fna.gz/ || "$args" ==~ /\-[aA]/ ) { + extension = "fasta" + } + """ + seqtk \\ + seq \\ + $args \\ + $fastx | \\ + gzip -c > ${prefix}.seqtk-seq.${extension}.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + seqtk: \$(echo \$(seqtk 2>&1) | sed 's/^.*Version: //; s/ .*\$//') + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + + def extension = "fastq" + if ("$fastx" ==~ /.+\.fasta|.+\.fasta.gz|.+\.fa|.+\.fa.gz|.+\.fas|.+\.fas.gz|.+\.fna|.+\.fna.gz/ || "$args" ==~ /\-[aA]/ ) { + extension = "fasta" + } + """ + echo "" | gzip > ${prefix}.seqtk-seq.${extension}.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + seqtk: \$(echo \$(seqtk 2>&1) | sed 's/^.*Version: //; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/seqtk/seq/meta.yml b/modules/nf-core/seqtk/seq/meta.yml new file mode 100644 index 00000000..780ccc0c --- /dev/null +++ b/modules/nf-core/seqtk/seq/meta.yml @@ -0,0 +1,45 @@ +name: seqtk_seq +description: Common transformation operations on FASTA or FASTQ files. +keywords: + - seq + - filter + - transformation +tools: + - seqtk: + description: Seqtk is a fast and lightweight tool for processing sequences in the FASTA or FASTQ format. The seqtk seq command enables common transformation operations on FASTA or FASTQ files. + homepage: https://github.com/lh3/seqtk + documentation: https://docs.csc.fi/apps/seqtk/ + tool_dev_url: https://github.com/lh3/seqtk + licence: ["MIT"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test' ] + - sequences: + type: file + description: A FASTQ or FASTA file + pattern: "*.{fastq.gz, fastq, fq, fq.gz, fasta, fastq.gz, fa, fa.gz, fas, fas.gz, fna, fna.gz}" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test' ] + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - sequences: + type: file + description: FASTQ/FASTA file containing renamed sequences + pattern: "*.{fastq.gz, fasta.gz}" +authors: + - "@hseabolt" + - "@mjcipriano" + - "@sateeshperi" +maintainers: + - "@hseabolt" + - "@mjcipriano" + - "@sateeshperi" diff --git a/modules/nf-core/seqtk/seq/tests/main.nf.test b/modules/nf-core/seqtk/seq/tests/main.nf.test new file mode 100644 index 00000000..82e0a0ce --- /dev/null +++ b/modules/nf-core/seqtk/seq/tests/main.nf.test @@ -0,0 +1,88 @@ +nextflow_process { + + name "Test Process SEQTK_SEQ" + script "modules/nf-core/seqtk/seq/main.nf" + process "SEQTK_SEQ" + config "./standard.config" + + tag "modules" + tag "modules_nfcore" + tag "seqtk" + tag "seqtk/seq" + + test("sarscov2_seq_fa") { + + when { + process { + """ + input[0] = [ + [ id:'test' ], + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot( + file(process.out.fastx[0][1]).name + ).match("seq_fa") + } + ) + } + + } + + test("sarscov2_seq_fq") { + + when { + process { + """ + input[0] = [ + [ id:'test' ], + file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot( + file(process.out.fastx[0][1]).name + ).match("seq_fq") + } + ) + } + + } + + test("sarscov2_seq_fa_stub") { + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test' ], + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/seqtk/seq/tests/main.nf.test.snap b/modules/nf-core/seqtk/seq/tests/main.nf.test.snap new file mode 100644 index 00000000..2940cde1 --- /dev/null +++ b/modules/nf-core/seqtk/seq/tests/main.nf.test.snap @@ -0,0 +1,101 @@ +{ + "sarscov2_seq_fa": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.seqtk-seq.fasta.gz:md5,e73599798195a519ba2565c3f0275b93" + ] + ], + "1": [ + "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.seqtk-seq.fasta.gz:md5,e73599798195a519ba2565c3f0275b93" + ] + ], + "versions": [ + "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" + ] + } + ], + "timestamp": "2024-02-22T15:57:07.883846" + }, + "sarscov2_seq_fq": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.seqtk-seq.fasta.gz:md5,f0c5c9110ce19e9ebbc9a6b6baf9e105" + ] + ], + "1": [ + "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.seqtk-seq.fasta.gz:md5,f0c5c9110ce19e9ebbc9a6b6baf9e105" + ] + ], + "versions": [ + "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" + ] + } + ], + "timestamp": "2024-02-22T15:57:16.282429" + }, + "sarscov2_seq_fa_stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.seqtk-seq.fasta.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "1": [ + "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.seqtk-seq.fasta.gz:md5,68b329da9893e34099c7d8ad5cb9c940" + ] + ], + "versions": [ + "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" + ] + } + ], + "timestamp": "2024-02-22T15:57:24.751443" + }, + "seq_fa": { + "content": [ + "test.seqtk-seq.fasta.gz" + ], + "timestamp": "2024-02-22T15:57:07.936813" + }, + "seq_fq": { + "content": [ + "test.seqtk-seq.fasta.gz" + ], + "timestamp": "2024-02-22T15:57:16.311642" + } +} \ No newline at end of file diff --git a/modules/nf-core/seqtk/seq/tests/standard.config b/modules/nf-core/seqtk/seq/tests/standard.config new file mode 100644 index 00000000..beeffb97 --- /dev/null +++ b/modules/nf-core/seqtk/seq/tests/standard.config @@ -0,0 +1,5 @@ +process { + withName: 'SEQTK_SEQ' { + ext.args = '-A' + } +} \ No newline at end of file diff --git a/modules/nf-core/seqtk/seq/tests/tags.yml b/modules/nf-core/seqtk/seq/tests/tags.yml new file mode 100644 index 00000000..d237d869 --- /dev/null +++ b/modules/nf-core/seqtk/seq/tests/tags.yml @@ -0,0 +1,2 @@ +seqtk/seq: + - "modules/nf-core/seqtk/seq/**" diff --git a/nextflow.config b/nextflow.config index 88d2f7db..04367ab9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -161,7 +161,6 @@ params { bgc_antismash_contigminlength = 1000 bgc_antismash_hmmdetectionstrictness = 'relaxed' bgc_antismash_taxon = 'bacteria' - bgc_antismash_sampleminlength = 1000 bgc_skip_deepbgc = false bgc_deepbgc_database = null diff --git a/nextflow_schema.json b/nextflow_schema.json index 31678cd0..364cb4a0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -984,13 +984,6 @@ "fa_icon": "far fa-folder-open", "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround." }, - "bgc_antismash_sampleminlength": { - "type": "integer", - "default": 1000, - "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.", - "fa_icon": "fas fa-ruler-horizontal", - "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!" - }, "bgc_antismash_contigminlength": { "type": "integer", "default": 1000, diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 3626c283..48266303 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -74,11 +74,6 @@ workflow BGC { if ( params.annotation_tool == 'prodigal' || params.annotation_tool == "pyrodigal" ) { ch_antismash_input = fna.join(gff, by: 0) - .filter { - meta, fna, gff -> - if ( meta.longest_contig < params.bgc_antismash_sampleminlength ) log.warn "[nf-core/funcscan] Sample does not have any contig reaching min. length threshold of --bgc_antismash_sampleminlength ${params.bgc_antismash_sampleminlength}. Antismash will not be run for sample: ${meta.id}." - meta.longest_contig >= params.bgc_antismash_sampleminlength - } .multiMap { meta, fna, gff -> fna: [ meta, fna ] @@ -89,23 +84,11 @@ workflow BGC { } else if ( params.annotation_tool == 'prokka' ) { - ch_antismash_input = gbk.filter { - meta, files -> - if ( meta.longest_contig < params.bgc_antismash_sampleminlength ) log.warn "[nf-core/funcscan] Sample does not have any contig reaching min. length threshold of --bgc_antismash_sampleminlength ${params.bgc_antismash_sampleminlength}. Antismash will not be run for sample: ${meta.id}." - meta.longest_contig >= params.bgc_antismash_sampleminlength - } - - ANTISMASH_ANTISMASHLITE ( ch_antismash_input, ch_antismash_databases, ch_antismash_directory, [] ) + ANTISMASH_ANTISMASHLITE ( gbk, ch_antismash_databases, ch_antismash_directory, [] ) } else if ( params.annotation_tool == 'bakta' ) { - ch_antismash_input = gbk.filter { - meta, files -> - if ( meta.longest_contig < params.bgc_antismash_sampleminlength ) log.warn "[nf-core/funcscan] Sample does not have any contig reaching min. length threshold of --bgc_antismash_sampleminlength ${params.bgc_antismash_sampleminlength}. Antismash will not be run for sample: ${meta.id}." - meta.longest_contig >= params.bgc_antismash_sampleminlength - } - - ANTISMASH_ANTISMASHLITE ( ch_antismash_input, ch_antismash_databases, ch_antismash_directory, [] ) + ANTISMASH_ANTISMASHLITE ( gbk, ch_antismash_databases, ch_antismash_directory, [] ) } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 45514819..6ddd15ba 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -51,7 +51,6 @@ include { GUNZIP as GUNZIP_PRODIGAL_GFF } from '../modules/nf-core/gunzip/main' include { GUNZIP as GUNZIP_PYRODIGAL_FNA } from '../modules/nf-core/gunzip/main' include { GUNZIP as GUNZIP_PYRODIGAL_FAA } from '../modules/nf-core/gunzip/main' include { GUNZIP as GUNZIP_PYRODIGAL_GFF } from '../modules/nf-core/gunzip/main' -include { BIOAWK } from '../modules/nf-core/bioawk/main' include { PROKKA } from '../modules/nf-core/prokka/main' include { PRODIGAL as PRODIGAL_GFF } from '../modules/nf-core/prodigal/main' include { PRODIGAL as PRODIGAL_GBK } from '../modules/nf-core/prodigal/main' @@ -93,18 +92,9 @@ workflow FUNCSCAN { ch_prepped_fastas = GUNZIP_FASTA_PREP.out.gunzip .mix( fasta_prep.uncompressed ) - // Add to meta the length of longest contig for downstream filtering - BIOAWK ( ch_prepped_fastas ) - ch_versions = ch_versions.mix( BIOAWK.out.versions ) - - ch_prepped_input = ch_prepped_fastas - .join( BIOAWK.out.longest ) - .map{ - meta, fasta, length -> - def meta_new = meta.clone() - meta['longest_contig'] = Integer.parseInt(length) - [ meta, fasta ] - } + + // TODO insert seqTK stuff here + /* TAXONOMIC CLASSIFICATION From 300b7018c14cedc851fb86b156a324c6aa01d47a Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 10 Apr 2024 15:31:40 +0200 Subject: [PATCH 117/341] Add seqkit, start fixing metas for downstream --- CITATIONS.md | 4 - conf/base.config | 4 - conf/modules.config | 23 ++- modules.json | 170 +++++------------- modules/nf-core/seqkit/seq/environment.yml | 9 + modules/nf-core/seqkit/seq/main.nf | 63 +++++++ modules/nf-core/seqkit/seq/meta.yml | 48 +++++ modules/nf-core/seqkit/seq/tests/main.nf.test | 149 +++++++++++++++ .../seqkit/seq/tests/main.nf.test.snap | 126 +++++++++++++ .../nf-core/seqkit/seq/tests/nextflow.config | 3 + modules/nf-core/seqkit/seq/tests/tags.yml | 2 + modules/nf-core/seqtk/seq/environment.yml | 7 - modules/nf-core/seqtk/seq/main.nf | 56 ------ modules/nf-core/seqtk/seq/meta.yml | 45 ----- modules/nf-core/seqtk/seq/tests/main.nf.test | 88 --------- .../nf-core/seqtk/seq/tests/main.nf.test.snap | 101 ----------- .../nf-core/seqtk/seq/tests/standard.config | 5 - modules/nf-core/seqtk/seq/tests/tags.yml | 2 - nextflow.config | 3 + .../utils_nfcore_funcscan_pipeline/main.nf | 4 +- workflows/funcscan.nf | 14 +- 21 files changed, 480 insertions(+), 446 deletions(-) create mode 100644 modules/nf-core/seqkit/seq/environment.yml create mode 100644 modules/nf-core/seqkit/seq/main.nf create mode 100644 modules/nf-core/seqkit/seq/meta.yml create mode 100644 modules/nf-core/seqkit/seq/tests/main.nf.test create mode 100644 modules/nf-core/seqkit/seq/tests/main.nf.test.snap create mode 100644 modules/nf-core/seqkit/seq/tests/nextflow.config create mode 100644 modules/nf-core/seqkit/seq/tests/tags.yml delete mode 100644 modules/nf-core/seqtk/seq/environment.yml delete mode 100644 modules/nf-core/seqtk/seq/main.nf delete mode 100644 modules/nf-core/seqtk/seq/meta.yml delete mode 100644 modules/nf-core/seqtk/seq/tests/main.nf.test delete mode 100644 modules/nf-core/seqtk/seq/tests/main.nf.test.snap delete mode 100644 modules/nf-core/seqtk/seq/tests/standard.config delete mode 100644 modules/nf-core/seqtk/seq/tests/tags.yml diff --git a/CITATIONS.md b/CITATIONS.md index a605e038..413c91c2 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -34,10 +34,6 @@ > Schwengers, O., Jelonek, L., Dieckmann, M. A., Beyvers, S., Blom, J., & Goesmann, A. (2021). Bakta: rapid and standardized annotation of bacterial genomes via alignment-free sequence identification. Microbial Genomics, 7(11). [DOI: 10.1099/mgen.0.000685](https://doi.org/10.1099/mgen.0.000685) -- [bioawk](https://github.com/lh3/bioawk) - - > Li, H. (2023). bioawk: BWK awk modified for biological data. Github. Retrieved July 12, 2023, from https://github.com/lh3/bioawk - - [comBGC](https://github.com/nf-core/funcscan) > Frangenberg, J., Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100 diff --git a/conf/base.config b/conf/base.config index d689625f..ba62aaca 100644 --- a/conf/base.config +++ b/conf/base.config @@ -76,10 +76,6 @@ process { cpus = 1 } - withName:BIOAWK { - cache = false - } - withName: PROKKA { memory = { check_max( 8.GB * task.attempt, 'memory' ) } cpus = { check_max( 4 * task.attempt, 'cpus' ) } diff --git a/conf/modules.config b/conf/modules.config index eb27c5a1..bdf89702 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -33,15 +33,30 @@ process { ] } - withName: BIOAWK { - ext.args = "-c fastx \'{print \">\" \$name ORS length(\$seq)}\'" + withName: SEQKIT_SEQ_LONG { + ext.prefix = { "${meta.id}_long" } publishDir = [ - path: { "${params.outdir}/" }, + path: { "${params.outdir}/qc/seqkit/" }, mode: params.publish_dir_mode, enabled: false, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - ext.prefix = { "${meta.id}.fa" } + ext.args = [ + "--min-len ${params.contig_qc_lengththreshold}" + ].join(' ').trim() + } + + withName: SEQKIT_SEQ_SHORT { + ext.prefix = { "${meta.id}_short" } + publishDir = [ + path: { "${params.outdir}/qc/seqkit/" }, + mode: params.publish_dir_mode, + enabled: false, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.args = [ + "--max-len ${params.contig_qc_lengththreshold - 1}" // TODO: should technically be that minus one, can we `-1` on variables? + ].join(' ').trim() } withName: MMSEQS_DATABASES { diff --git a/modules.json b/modules.json index 83523c2f..0d75f36f 100644 --- a/modules.json +++ b/modules.json @@ -8,268 +8,192 @@ "abricate/run": { "branch": "master", "git_sha": "02dd89c60aa318ad8e8b6060856e90cb66481d2c", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "ampcombi": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "ampir": { "branch": "master", "git_sha": "8534344b57d22107b9a3829c92da71cb2b1329a8", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", "git_sha": "5f9b79852ecea362439d5a302aa204bdee0e7f97", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "amrfinderplus/run": { "branch": "master", "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", "git_sha": "1c78323903f07d62bb57686914b567fb2018b1e4", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", "git_sha": "6c7bac5e7c4c00c43803df47e7db5d0c344b7ac4", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", "git_sha": "7c06e6820fa3918bc28a040e794f8a2b39fabadb", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deeparg/downloaddata": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deepbgc/download": { "branch": "master", "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "fargene": { "branch": "master", "git_sha": "2506084773f9fa01b65b25058cd5a010f87395b4", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "gecco/run": { "branch": "master", "git_sha": "f6867fb2512d9a6c276af0c50d59fab6df46d7dd", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "gunzip": { "branch": "master", "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/abricate": { "branch": "master", "git_sha": "be5430a0d9dc63f71d5140ea2a3489b439d0bcad", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", "git_sha": "483e4838a2a009e826ea14da0dfc6bcaccef5ad1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hmmer/hmmsearch": { "branch": "master", "git_sha": "b046a286c8240ebe3412ddf8ae901d47008d1ca7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "macrel/contigs": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/createdb": { "branch": "master", "git_sha": "18a43d316b6fd683dc2346867b42882b99811cfd", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", "git_sha": "5d849d54f06174c3313eb50c776d4916912db16b", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/databases": { "branch": "master", "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/taxonomy": { "branch": "master", "git_sha": "8455be677998258bf40ab3be550c6a96f456cc23", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "multiqc": { "branch": "master", "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "prodigal": { "branch": "master", "git_sha": "2a196d6bfea8b6b5f49fc1885e39fae5f50bc2a0", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "prokka": { "branch": "master", "git_sha": "49ebda931c36c2b282f7958d00e1236b751f1031", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "rgi/cardannotation": { "branch": "master", "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "rgi/main": { "branch": "master", "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, - "seqtk/seq": { + "seqkit/seq": { "branch": "master", - "git_sha": "7f88aae93c69586c0789322b77743ee0ef469502", - "installed_by": [ - "modules" - ] + "git_sha": "687ad41c14008d3d55cf7c2ffacebe6a057211a4", + "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", "git_sha": "09d3c8c29b31a2dfd610305b10550f0e1dbcd4a9", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "untar": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] } } }, @@ -278,26 +202,20 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] } } } } } -} \ No newline at end of file +} diff --git a/modules/nf-core/seqkit/seq/environment.yml b/modules/nf-core/seqkit/seq/environment.yml new file mode 100644 index 00000000..9019d269 --- /dev/null +++ b/modules/nf-core/seqkit/seq/environment.yml @@ -0,0 +1,9 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "seqkit_seq" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::seqkit=2.6.1" diff --git a/modules/nf-core/seqkit/seq/main.nf b/modules/nf-core/seqkit/seq/main.nf new file mode 100644 index 00000000..7fc742b3 --- /dev/null +++ b/modules/nf-core/seqkit/seq/main.nf @@ -0,0 +1,63 @@ +process SEQKIT_SEQ { + tag "$meta.id" + label 'process_low' + // File IO can be a bottleneck. See: https://bioinf.shenwei.me/seqkit/usage/#parallelization-of-cpu-intensive-jobs + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/seqkit:2.6.1--h9ee0642_0': + 'biocontainers/seqkit:2.6.1--h9ee0642_0' }" + + input: + tuple val(meta), path(fastx) + + output: + tuple val(meta), path("${prefix}.*") , emit: fastx + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def args2 = task.ext.args2 ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def extension = "fastq" + if ("$fastx" ==~ /.+\.fasta|.+\.fasta.gz|.+\.fa|.+\.fa.gz|.+\.fas|.+\.fas.gz|.+\.fna|.+\.fna.gz|.+\.fsa|.+\.fsa.gz/ ) { + extension = "fasta" + } + extension = fastx.toString().endsWith('.gz') ? "${extension}.gz" : extension + def call_gzip = extension.endsWith('.gz') ? "| gzip -c $args2" : '' + if("${prefix}.${extension}" == "$fastx") error "Input and output names are the same, use \"task.ext.prefix\" to disambiguate!" + """ + seqkit \\ + seq \\ + --threads $task.cpus \\ + $args \\ + $fastx \\ + $call_gzip \\ + > ${prefix}.${extension} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + seqkit: \$(seqkit version | cut -d' ' -f2) + END_VERSIONS + """ + + stub: + prefix = task.ext.prefix ?: "${meta.id}" + def extension = "fastq" + if ("$fastx" ==~ /.+\.fasta|.+\.fasta.gz|.+\.fa|.+\.fa.gz|.+\.fas|.+\.fas.gz|.+\.fna|.+\.fna.gz|.+\.fsa|.+\.fsa.gz/ ) { + extension = "fasta" + } + extension = fastx.toString().endsWith('.gz') ? "${extension}.gz" : extension + if("${prefix}.${extension}" == "$fastx") error "Input and output names are the same, use \"task.ext.prefix\" to disambiguate!" + """ + touch ${prefix}.${extension} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + seqkit: \$(seqkit version | cut -d' ' -f2) + END_VERSIONS + """ +} diff --git a/modules/nf-core/seqkit/seq/meta.yml b/modules/nf-core/seqkit/seq/meta.yml new file mode 100644 index 00000000..8d4e2b16 --- /dev/null +++ b/modules/nf-core/seqkit/seq/meta.yml @@ -0,0 +1,48 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "seqkit_seq" +description: Transforms sequences (extract ID, filter by length, remove gaps, reverse complement...) +keywords: + - genomics + - fasta + - fastq + - transform + - filter + - gaps + - complement +tools: + - "seqkit": + description: "A cross-platform and ultrafast toolkit for FASTA/Q file manipulation" + homepage: "https://bioinf.shenwei.me/seqkit/" + documentation: "https://bioinf.shenwei.me/seqkit/usage/" + tool_dev_url: "https://github.com/shenwei356/seqkit" + doi: "10.1371/journal.pone.0163962" + licence: ["MIT"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1' ]` + - fastx: + type: file + description: Input fasta/fastq file + pattern: "*.{fsa,fas,fa,fasta,fastq,fq,fsa.gz,fas.gz,fa.gz,fasta.gz,fastq.gz,fq.gz}" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1' ]` + - fastx: + type: file + description: Output fasta/fastq file + pattern: "*.{fasta,fasta.gz,fastq,fastq.gz}" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@GallVp" +maintainers: + - "@GallVp" diff --git a/modules/nf-core/seqkit/seq/tests/main.nf.test b/modules/nf-core/seqkit/seq/tests/main.nf.test new file mode 100644 index 00000000..aa9c283e --- /dev/null +++ b/modules/nf-core/seqkit/seq/tests/main.nf.test @@ -0,0 +1,149 @@ +nextflow_process { + + name "Test Process SEQKIT_SEQ" + script "../main.nf" + process "SEQKIT_SEQ" + config './nextflow.config' + + tag "modules" + tag "modules_nfcore" + tag "seqkit" + tag "seqkit/seq" + + test("sarscov2-genome_fasta") { + when { + process { + """ + input[0] = [ + [ id:'test' ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + + } + + test("sarscov2-genome_fasta_gz") { + when { + process { + """ + input[0] = [ + [ id:'test' ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta_gz'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + + } + + test("sarscov2-test_1_fastq_gz") { + when { + process { + """ + input[0] = [ + [ id:'test' ], // meta map + file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + + } + + test("file_name_conflict-fail_with_error") { + when { + process { + """ + input[0] = [ + [ id:'test_1' ], // meta map + file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert !process.success }, + { assert process.stdout.toString().contains("Input and output names are the same") } + ) + } + + } + + test("sarscov2-genome_fasta-stub") { + + options '-stub' + + when { + process { + """ + input[0] = [ + [ id:'test' ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + + } + + test("file_name_conflict-fail_with_error-stub") { + + options '-stub' + + when { + process { + """ + input[0] = [ + [ id:'genome' ], // meta map + file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert !process.success }, + { assert process.stdout.toString().contains("Input and output names are the same") } + ) + } + + } + +} diff --git a/modules/nf-core/seqkit/seq/tests/main.nf.test.snap b/modules/nf-core/seqkit/seq/tests/main.nf.test.snap new file mode 100644 index 00000000..91b4d17a --- /dev/null +++ b/modules/nf-core/seqkit/seq/tests/main.nf.test.snap @@ -0,0 +1,126 @@ +{ + "sarscov2-genome_fasta-stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ] + } + ], + "timestamp": "2023-12-18T10:34:00.37449" + }, + "versions": { + "content": [ + [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ] + ], + "timestamp": "2023-12-17T13:56:53.318962" + }, + "sarscov2-test_1_fastq_gz": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.fastq.gz:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "1": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.fastq.gz:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "versions": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ] + } + ], + "timestamp": "2023-12-18T10:33:53.528342" + }, + "sarscov2-genome_fasta": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.fasta:md5,483f4a5dfe60171c86ee9b7e6dff908b" + ] + ], + "1": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.fasta:md5,483f4a5dfe60171c86ee9b7e6dff908b" + ] + ], + "versions": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ] + } + ], + "timestamp": "2023-12-18T10:33:44.757686" + }, + "sarscov2-genome_fasta_gz": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.fasta.gz:md5,483f4a5dfe60171c86ee9b7e6dff908b" + ] + ], + "1": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ], + "fastx": [ + [ + { + "id": "test" + }, + "test.fasta.gz:md5,483f4a5dfe60171c86ee9b7e6dff908b" + ] + ], + "versions": [ + "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + ] + } + ], + "timestamp": "2023-12-18T10:33:49.115171" + } +} \ No newline at end of file diff --git a/modules/nf-core/seqkit/seq/tests/nextflow.config b/modules/nf-core/seqkit/seq/tests/nextflow.config new file mode 100644 index 00000000..d8e3c66a --- /dev/null +++ b/modules/nf-core/seqkit/seq/tests/nextflow.config @@ -0,0 +1,3 @@ +process { + ext.args2 = '-n' +} diff --git a/modules/nf-core/seqkit/seq/tests/tags.yml b/modules/nf-core/seqkit/seq/tests/tags.yml new file mode 100644 index 00000000..5eeca7e3 --- /dev/null +++ b/modules/nf-core/seqkit/seq/tests/tags.yml @@ -0,0 +1,2 @@ +seqkit/seq: + - "modules/nf-core/seqkit/seq/**" diff --git a/modules/nf-core/seqtk/seq/environment.yml b/modules/nf-core/seqtk/seq/environment.yml deleted file mode 100644 index 78dc2c84..00000000 --- a/modules/nf-core/seqtk/seq/environment.yml +++ /dev/null @@ -1,7 +0,0 @@ -name: seqtk_seq -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - bioconda::seqtk=1.4 diff --git a/modules/nf-core/seqtk/seq/main.nf b/modules/nf-core/seqtk/seq/main.nf deleted file mode 100644 index 3199f7ec..00000000 --- a/modules/nf-core/seqtk/seq/main.nf +++ /dev/null @@ -1,56 +0,0 @@ -process SEQTK_SEQ { - tag "$meta.id" - label 'process_single' - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/seqtk:1.4--he4a0461_1' : - 'biocontainers/seqtk:1.4--he4a0461_1' }" - - input: - tuple val(meta), path(fastx) - - output: - tuple val(meta), path("*.gz") , emit: fastx - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - - def extension = "fastq" - if ("$fastx" ==~ /.+\.fasta|.+\.fasta.gz|.+\.fa|.+\.fa.gz|.+\.fas|.+\.fas.gz|.+\.fna|.+\.fna.gz/ || "$args" ==~ /\-[aA]/ ) { - extension = "fasta" - } - """ - seqtk \\ - seq \\ - $args \\ - $fastx | \\ - gzip -c > ${prefix}.seqtk-seq.${extension}.gz - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - seqtk: \$(echo \$(seqtk 2>&1) | sed 's/^.*Version: //; s/ .*\$//') - END_VERSIONS - """ - - stub: - def prefix = task.ext.prefix ?: "${meta.id}" - - def extension = "fastq" - if ("$fastx" ==~ /.+\.fasta|.+\.fasta.gz|.+\.fa|.+\.fa.gz|.+\.fas|.+\.fas.gz|.+\.fna|.+\.fna.gz/ || "$args" ==~ /\-[aA]/ ) { - extension = "fasta" - } - """ - echo "" | gzip > ${prefix}.seqtk-seq.${extension}.gz - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - seqtk: \$(echo \$(seqtk 2>&1) | sed 's/^.*Version: //; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/nf-core/seqtk/seq/meta.yml b/modules/nf-core/seqtk/seq/meta.yml deleted file mode 100644 index 780ccc0c..00000000 --- a/modules/nf-core/seqtk/seq/meta.yml +++ /dev/null @@ -1,45 +0,0 @@ -name: seqtk_seq -description: Common transformation operations on FASTA or FASTQ files. -keywords: - - seq - - filter - - transformation -tools: - - seqtk: - description: Seqtk is a fast and lightweight tool for processing sequences in the FASTA or FASTQ format. The seqtk seq command enables common transformation operations on FASTA or FASTQ files. - homepage: https://github.com/lh3/seqtk - documentation: https://docs.csc.fi/apps/seqtk/ - tool_dev_url: https://github.com/lh3/seqtk - licence: ["MIT"] -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test' ] - - sequences: - type: file - description: A FASTQ or FASTA file - pattern: "*.{fastq.gz, fastq, fq, fq.gz, fasta, fastq.gz, fa, fa.gz, fas, fas.gz, fna, fna.gz}" -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test' ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - sequences: - type: file - description: FASTQ/FASTA file containing renamed sequences - pattern: "*.{fastq.gz, fasta.gz}" -authors: - - "@hseabolt" - - "@mjcipriano" - - "@sateeshperi" -maintainers: - - "@hseabolt" - - "@mjcipriano" - - "@sateeshperi" diff --git a/modules/nf-core/seqtk/seq/tests/main.nf.test b/modules/nf-core/seqtk/seq/tests/main.nf.test deleted file mode 100644 index 82e0a0ce..00000000 --- a/modules/nf-core/seqtk/seq/tests/main.nf.test +++ /dev/null @@ -1,88 +0,0 @@ -nextflow_process { - - name "Test Process SEQTK_SEQ" - script "modules/nf-core/seqtk/seq/main.nf" - process "SEQTK_SEQ" - config "./standard.config" - - tag "modules" - tag "modules_nfcore" - tag "seqtk" - tag "seqtk/seq" - - test("sarscov2_seq_fa") { - - when { - process { - """ - input[0] = [ - [ id:'test' ], - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) - ] - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() }, - { assert snapshot( - file(process.out.fastx[0][1]).name - ).match("seq_fa") - } - ) - } - - } - - test("sarscov2_seq_fq") { - - when { - process { - """ - input[0] = [ - [ id:'test' ], - file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) - ] - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() }, - { assert snapshot( - file(process.out.fastx[0][1]).name - ).match("seq_fq") - } - ) - } - - } - - test("sarscov2_seq_fa_stub") { - options "-stub" - - when { - process { - """ - input[0] = [ - [ id:'test' ], - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) - ] - """ - } - } - - then { - assertAll ( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - - } - -} diff --git a/modules/nf-core/seqtk/seq/tests/main.nf.test.snap b/modules/nf-core/seqtk/seq/tests/main.nf.test.snap deleted file mode 100644 index 2940cde1..00000000 --- a/modules/nf-core/seqtk/seq/tests/main.nf.test.snap +++ /dev/null @@ -1,101 +0,0 @@ -{ - "sarscov2_seq_fa": { - "content": [ - { - "0": [ - [ - { - "id": "test" - }, - "test.seqtk-seq.fasta.gz:md5,e73599798195a519ba2565c3f0275b93" - ] - ], - "1": [ - "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" - ], - "fastx": [ - [ - { - "id": "test" - }, - "test.seqtk-seq.fasta.gz:md5,e73599798195a519ba2565c3f0275b93" - ] - ], - "versions": [ - "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" - ] - } - ], - "timestamp": "2024-02-22T15:57:07.883846" - }, - "sarscov2_seq_fq": { - "content": [ - { - "0": [ - [ - { - "id": "test" - }, - "test.seqtk-seq.fasta.gz:md5,f0c5c9110ce19e9ebbc9a6b6baf9e105" - ] - ], - "1": [ - "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" - ], - "fastx": [ - [ - { - "id": "test" - }, - "test.seqtk-seq.fasta.gz:md5,f0c5c9110ce19e9ebbc9a6b6baf9e105" - ] - ], - "versions": [ - "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" - ] - } - ], - "timestamp": "2024-02-22T15:57:16.282429" - }, - "sarscov2_seq_fa_stub": { - "content": [ - { - "0": [ - [ - { - "id": "test" - }, - "test.seqtk-seq.fasta.gz:md5,68b329da9893e34099c7d8ad5cb9c940" - ] - ], - "1": [ - "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" - ], - "fastx": [ - [ - { - "id": "test" - }, - "test.seqtk-seq.fasta.gz:md5,68b329da9893e34099c7d8ad5cb9c940" - ] - ], - "versions": [ - "versions.yml:md5,d3214d3bd8c0bb57f06550146eab94fa" - ] - } - ], - "timestamp": "2024-02-22T15:57:24.751443" - }, - "seq_fa": { - "content": [ - "test.seqtk-seq.fasta.gz" - ], - "timestamp": "2024-02-22T15:57:07.936813" - }, - "seq_fq": { - "content": [ - "test.seqtk-seq.fasta.gz" - ], - "timestamp": "2024-02-22T15:57:16.311642" - } -} \ No newline at end of file diff --git a/modules/nf-core/seqtk/seq/tests/standard.config b/modules/nf-core/seqtk/seq/tests/standard.config deleted file mode 100644 index beeffb97..00000000 --- a/modules/nf-core/seqtk/seq/tests/standard.config +++ /dev/null @@ -1,5 +0,0 @@ -process { - withName: 'SEQTK_SEQ' { - ext.args = '-A' - } -} \ No newline at end of file diff --git a/modules/nf-core/seqtk/seq/tests/tags.yml b/modules/nf-core/seqtk/seq/tests/tags.yml deleted file mode 100644 index d237d869..00000000 --- a/modules/nf-core/seqtk/seq/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -seqtk/seq: - - "modules/nf-core/seqtk/seq/**" diff --git a/nextflow.config b/nextflow.config index 04367ab9..e522057a 100644 --- a/nextflow.config +++ b/nextflow.config @@ -12,6 +12,9 @@ params { // Input options input = null + // QC options + contig_qc_lengththreshold = 3000 + // Taxonomy classification options run_taxa_classification = false taxa_classification_tool = 'mmseqs2' diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 6ce90033..5bd7af8d 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -198,7 +198,7 @@ def genomeExistsError() { def toolCitationText() { // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", // Uncomment function in methodsDescriptionText to render in MultiQC report - def preprocessing_text = "The pipeline used the following tools: preprocessing included bioawk (Li 2023)." + def preprocessing_text = "The pipeline used the following tools: preprocessing included SeqKit2 (Shen et al. 2024)." def annotation_text = [ "Annotation was carried out with:", @@ -253,7 +253,7 @@ def toolCitationText() { def toolBibliographyText() { // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", // Uncomment function in methodsDescriptionText to render in MultiQC report - def preprocessing_text = "
  • Li, H. (2023). bioawk: BWK awk modified for biological data. Github. Retrieved July 12, 2023, from https://github.com/lh3/bioawk
    • " + def preprocessing_text = "
  • TODO TODO
    • " def annotation_text = [ params.annotation_tool == 'prodigal' ? "
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119" : "", diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 6ddd15ba..a85db5c9 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -58,6 +58,8 @@ include { PYRODIGAL as PYRODIGAL_GBK } from '../modules/nf-core/pyrodigal/ma include { PYRODIGAL as PYRODIGAL_GFF } from '../modules/nf-core/pyrodigal/main' include { BAKTA_BAKTADBDOWNLOAD } from '../modules/nf-core/bakta/baktadbdownload/main' include { BAKTA_BAKTA } from '../modules/nf-core/bakta/bakta/main' +include { SEQKIT_SEQ as SEQKIT_SEQ_LONG } from '../modules/nf-core/seqkit/seq/main' +include { SEQKIT_SEQ as SEQKIT_SEQ_SHORT } from '../modules/nf-core/seqkit/seq/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -89,11 +91,19 @@ workflow FUNCSCAN { // Merge all the already uncompressed and newly compressed FASTAs here into // a single input channel for downstream - ch_prepped_fastas = GUNZIP_FASTA_PREP.out.gunzip + ch_unzipped_fastas = GUNZIP_FASTA_PREP.out.gunzip .mix( fasta_prep.uncompressed ) + SEQKIT_SEQ_LONG ( ch_unzipped_fastas.map{ meta, file -> [ meta + [meta.id: meta.id + '_long'], length: "long" ], file ] } ) + SEQKIT_SEQ_SHORT ( ch_unzipped_fastas.map{ meta, file -> [ meta + [meta.id: meta.id + '_short'], length: "short" ], file ]} ) - // TODO insert seqTK stuff here + ch_prepped_input = SEQKIT_SEQ_LONG.out.fastx + .mix( SEQKIT_SEQ_SHORT.out.fastx ) + .filter{ + meta, fasta -> + !fasta.isEmpty() + } + .dump(tag: 'ch_prepped_input') /* From 4c2a917e3ef182b97560217c3f2e1a6e348c0b9f Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 10 Apr 2024 16:57:22 +0200 Subject: [PATCH 118/341] Add relevant documentation --- CITATIONS.md | 8 +++- README.md | 13 ++++--- conf/modules.config | 4 +- docs/output.md | 24 ++++++++++++ docs/usage.md | 6 ++- nextflow.config | 1 + nextflow_schema.json | 38 +++++++++++++++++-- .../utils_nfcore_funcscan_pipeline/main.nf | 2 +- workflows/funcscan.nf | 35 +++++++++++------ 9 files changed, 103 insertions(+), 28 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 413c91c2..ec888bfd 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -70,6 +70,10 @@ > Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. [DOI: 10.7717/peerj.10555](https://doi.org/10.7717/peerj.10555) +- [MMseqs2](https://doi.org/10.1093bioinformatics/btab184) + + > Mirdita, M., Steinegger, M., Breitwieser, F., Söding, J., Levy Karin, E. (2021). Fast and sensitive taxonomic assignment to metagenomic contigs. Bioinformatics, 37(18),3029–3031. [DOI: 10.1093/bioinformatics/btab184](https://doi.org/10.1093/bioinformatics/btab184) + - [Prodigal](https://doi.org/10.1186/1471-2105-11-119) > Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. [DOI: 10.1186/1471-2105-11-119](https://doi.org/10.1186/1471-2105-11-119) @@ -86,9 +90,9 @@ > Alcock, B. P., Huynh, W., Chalil, R., Smith, K. W., Raphenya, A. R., Wlodarski, M. A., Edalatmand, A., Petkau, A., Syed, S. A., Tsang, K. K., Baker, S. J. C., Dave, M., McCarthy, M. C., Mukiri, K. M., Nasir, J. A., Golbon, B., Imtiaz, H., Jiang, X., Kaur, K., Kwong, M., Liang, Z. C., Niu, K. C., Shan, P., Yang, J. Y. J., Gray, K. L., Hoad, G. R., Jia, B., Bhando, T., Carfrae, L. A., Farha, M. A., French, S., Gordzevich, R., Rachwalski, K., Tu, M. M., Bordeleau, E., Dooley, D., Griffiths, E., Zubyk, H. L., Brown, E. D., Maguire, F., Beiko, R. G., Hsiao, W. W. L., Brinkman F. S. L., Van Domselaar, G., McArthur, A. G. (2023). CARD 2023: expanded curation, support for machine learning, and resistome prediction at the Comprehensive Antibiotic Resistance Database. Nucleic acids research, 51(D1):D690-D699. [DOI: 10.1093/nar/gkac920](https://doi.org/10.1093/nar/gkac920) -- [MMseqs2](https://doi.org/10.1093bioinformatics/btab184) +- [SeqKit](https://bioinf.shenwei.me/seqkit/) - > Mirdita, M., Steinegger, M., Breitwieser, F., Söding, J., Levy Karin, E. (2021). Fast and sensitive taxonomic assignment to metagenomic contigs. Bioinformatics, 37(18),3029–3031. [DOI: 10.1093/bioinformatics/btab184](https://doi.org/10.1093/bioinformatics/btab184) + > Shen, W., Sipos, B., & Zhao, L. (2024). SeqKit2: A Swiss army knife for sequence and alignment processing. iMeta, e191. [https://doi.org/10.1002/imt2.191](https://doi.org/10.1002/imt2.191) ## Software packaging/containerisation tools diff --git a/README.md b/README.md index d56dbc47..99eae878 100644 --- a/README.md +++ b/README.md @@ -30,13 +30,14 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s ## Pipeline summary +1. Quality control of input sequences with [`SeqKit`](https://bioinf.shenwei.me/seqkit/) 1. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) -2. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) -3. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) -4. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) -5. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) -6. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs -7. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) +1. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) +1. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) +1. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) +1. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) +1. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs +1. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) ![funcscan metro workflow](docs/images/funcscan_metro_workflow.png) diff --git a/conf/modules.config b/conf/modules.config index bdf89702..546a3562 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -38,7 +38,7 @@ process { publishDir = [ path: { "${params.outdir}/qc/seqkit/" }, mode: params.publish_dir_mode, - enabled: false, + enabled: params.contig_qc_savesplitfastas, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -51,7 +51,7 @@ process { publishDir = [ path: { "${params.outdir}/qc/seqkit/" }, mode: params.publish_dir_mode, - enabled: false, + enabled: params.contig_qc_savesplitfastas, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ diff --git a/docs/output.md b/docs/output.md index f20d1cd2..e8ff5fd8 100644 --- a/docs/output.md +++ b/docs/output.md @@ -14,6 +14,12 @@ Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://githu Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. +:::info +Note that (unannotated) input contigs will be split into two categories per sample: long and short. Each sample will thus get two sets of results for each ARG/AMP screening (suffixed with `_long` and `_short` respectively, assuming contigs remain above/below the threshold), whereas for BGC results only `_long` will exist. This is because BGCs can only be reliability screened with longer contigs. + +The threshold for the separation can be adjusted with `--contig_qc_lengththreshold ` +::: + The directories listed below will be created in the results directory (specified by the `--outdir` flag) after the pipeline has finished. All paths are relative to this top-level output directory. The default directory structure of nf-core/funcscan is: ```console @@ -42,6 +48,8 @@ results/ | ├── deepbgc/ | ├── gecco/ | └── hmmsearch/ +├── qc/ +| └── seqkit/ ├── reports/ | ├── ampcombi/ | ├── comBGC/ @@ -56,6 +64,10 @@ work/ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes prokaryotic sequence data through the following steps: +Input contig QC with: + +- [SeqKit](https://bioinf.shenwei.me/seqkit/) (default) - for separating into long- and short- categories + Taxonomy classification of nucleotide sequences with: - [MMseqs2](https://github.com/soedinglab/MMseqs2) (default) - for contig taxonomic classification using 2bLCA. @@ -99,6 +111,18 @@ Output Summaries: ## Tool details +### Input contig QC + +
    +Output files + +- `qc/seqkit/` + - `_long.fasta`: FASTA file containing contigs equals or longer than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG, BGC subworkflows + - `_short.fasta`: FASTA file containing contigs shorter than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG subworkflows +
    + +[SeqKit](https://bioinf.shenwei.me/seqkit/) is a cross-platform and ultrafast toolkit for FASTA/Q file manipulation. + ### Taxonomic classification tool
    diff --git a/docs/usage.md b/docs/usage.md index 27afb2ea..807bc33c 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -67,7 +67,11 @@ sample_2,///wastewater_metagenome_contigs_2.fasta.gz An [example samplesheet](../assets/samplesheet.csv) has been provided with the pipeline. -> ⚠️ We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. +:::warning +We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. + +For example, by default BGC screening requires contigs of at least 3000bp (see `--contig_qc_lengththreshold`). +::: ## Notes on screening tools and taxonomic classification diff --git a/nextflow.config b/nextflow.config index e522057a..5b6135db 100644 --- a/nextflow.config +++ b/nextflow.config @@ -14,6 +14,7 @@ params { // QC options contig_qc_lengththreshold = 3000 + contig_qc_savesplitfastas = false // Taxonomy classification options run_taxa_classification = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 364cb4a0..bd66a547 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -68,6 +68,27 @@ }, "fa_icon": "fas fa-network-wired" }, + "input_qc": { + "title": "Input Quality Control", + "type": "object", + "description": "These parameters influence some simple contig quality control that occur prior screening.", + "default": "", + "properties": { + "contig_qc_lengththreshold": { + "type": "number", + "default": 3000, + "description": "The threshold at which above contigs are considered 'long' (above) vs below (short)", + "help_text": "On input, nf-core/funcscan will split unannotated input contigs into two categories based on this parameter: long, and short.\n\nFor both ARG and AMPs, both categories of contigs will be screened. The BGCs, only contigs in the 'long' category will be screened.\n\nThis is due to an (approximate) 'biological' minimal that nucleotide sequences need to be to synthesise a valid BGC, as well as performing a pipeline run speed up by not screening otherwise non-useful contigs.\n\nFile and sample ID names in results tables will be indicated by `_long` and `_short` suffixes.", + "fa_icon": "fas fa-check-circle" + }, + "contig_qc_savesplitfastas": { + "type": "boolean", + "description": "Specify to save the `_long` and `_short` FASTAs generated during QC", + "fa_icon": "fas fa-check-circle" + } + }, + "fa_icon": "fas fa-network-wired" + }, "taxonomic_classification": { "title": "Taxonomic classification", "type": "object", @@ -373,7 +394,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -394,7 +415,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 1e-6, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -1150,7 +1171,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 0.000000001, + "default": 1e-9, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { @@ -1427,6 +1448,9 @@ { "$ref": "#/definitions/screening_type_activation" }, + { + "$ref": "#/definitions/input_qc" + }, { "$ref": "#/definitions/taxonomic_classification" }, @@ -1508,5 +1532,11 @@ { "$ref": "#/definitions/generic_options" } - ] + ], + "properties": { + "contig_qc_lengththreshold": { + "type": "integer", + "default": 3000 + } + } } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 5bd7af8d..97ea5a50 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -253,7 +253,7 @@ def toolCitationText() { def toolBibliographyText() { // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", // Uncomment function in methodsDescriptionText to render in MultiQC report - def preprocessing_text = "
  • TODO TODO
    • " + def preprocessing_text = "
  • Shen, W., Sipos, B., & Zhao, L. (2024). SeqKit2: A Swiss army knife for sequence and alignment processing. iMeta, e191. https://doi.org/10.1002/imt2.191
    • " def annotation_text = [ params.annotation_tool == 'prodigal' ? "
  • Hyatt, D., Chen, G. L., Locascio, P. F., Land, M. L., Larimer, F. W., & Hauser, L. J. (2010). Prodigal: prokaryotic gene recognition and translation initiation site identification. BMC bioinformatics, 11, 119. DOI: 10.1186/1471-2105-11-119" : "", diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index a85db5c9..ba7eb4cf 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -94,17 +94,28 @@ workflow FUNCSCAN { ch_unzipped_fastas = GUNZIP_FASTA_PREP.out.gunzip .mix( fasta_prep.uncompressed ) - SEQKIT_SEQ_LONG ( ch_unzipped_fastas.map{ meta, file -> [ meta + [meta.id: meta.id + '_long'], length: "long" ], file ] } ) - SEQKIT_SEQ_SHORT ( ch_unzipped_fastas.map{ meta, file -> [ meta + [meta.id: meta.id + '_short'], length: "short" ], file ]} ) - - ch_prepped_input = SEQKIT_SEQ_LONG.out.fastx - .mix( SEQKIT_SEQ_SHORT.out.fastx ) - .filter{ - meta, fasta -> - !fasta.isEmpty() - } - .dump(tag: 'ch_prepped_input') - + // Split each FASTA into long and short contigs to + // speed up e.g. BGC running with BGC-compatible contig lengths only + SEQKIT_SEQ_LONG ( ch_unzipped_fastas ) + SEQKIT_SEQ_SHORT ( ch_unzipped_fastas ) + ch_versions = ch_versions.mix(SEQKIT_SEQ_LONG.out.versions) + ch_versions = ch_versions.mix(SEQKIT_SEQ_SHORT.out.versions) + + ch_prepped_input_long = SEQKIT_SEQ_LONG.out.fastx + .map{ meta, file -> [ meta + [id: meta.id + '_long', length: "long" ], file ] } + .filter{ + meta, fasta -> + !fasta.isEmpty() + } + + ch_prepped_input_short = SEQKIT_SEQ_SHORT.out.fastx + .map{ meta, file -> [ meta + [id: meta.id + '_short', length: "short" ], file ]} + .filter{ + meta, fasta -> + !fasta.isEmpty() + } + + ch_prepped_input = ch_prepped_input_long.mix( ch_prepped_input_short ) /* TAXONOMIC CLASSIFICATION @@ -302,7 +313,7 @@ workflow FUNCSCAN { */ if ( params.run_bgc_screening && !params.run_taxa_classification ) { BGC ( - ch_prepped_input, + ch_prepped_input_long, ch_annotation_gff .filter { meta, file -> From e6fd5d9294249c1e682b625e0671b70d5a0233aa Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 10 Apr 2024 17:07:42 +0200 Subject: [PATCH 119/341] Start updating metromap... need a mouse :grimace: --- docs/images/funcscan_metro_workflow.svg | 74 ++++++++++++++++++++++--- 1 file changed, 67 insertions(+), 7 deletions(-) diff --git a/docs/images/funcscan_metro_workflow.svg b/docs/images/funcscan_metro_workflow.svg index 4dac84c1..ecc8cccf 100644 --- a/docs/images/funcscan_metro_workflow.svg +++ b/docs/images/funcscan_metro_workflow.svg @@ -29,9 +29,9 @@ showgrid="true" borderlayer="true" showborder="true" - inkscape:zoom="1.1023743" - inkscape:cx="496.2017" - inkscape:cy="374.19232" + inkscape:zoom="1.3663974" + inkscape:cx="436.91534" + inkscape:cy="371.04871" inkscape:window-width="1920" inkscape:window-height="1043" inkscape:window-x="0" @@ -682,7 +682,11 @@ width="301.625" height="142.875" x="1.1039193e-05" - y="24.63588" />gunzipMMseqs2SeqKit Date: Wed, 10 Apr 2024 21:04:18 +0200 Subject: [PATCH 120/341] Fix lintign --- nextflow_schema.json | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index bd66a547..19d37b5d 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1532,11 +1532,5 @@ { "$ref": "#/definitions/generic_options" } - ], - "properties": { - "contig_qc_lengththreshold": { - "type": "integer", - "default": 3000 - } - } + ] } From 45f50dc214f5707afdafee7497ce9349af31bacc Mon Sep 17 00:00:00 2001 From: "James A. 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FilesAnnotation FilesTaxonomic assignmentsAMPcombiSummaryDeepBGCMacrelMacrelv1.1v1.2 Date: Tue, 16 Apr 2024 13:32:27 +0000 Subject: [PATCH 122/341] Apply suggestions from code review --- CITATIONS.md | 2 +- README.md | 14 +++++++------- conf/modules.config | 2 +- docs/output.md | 4 ++-- docs/usage.md | 2 +- nextflow_schema.json | 12 ++++++------ workflows/funcscan.nf | 6 +++--- 7 files changed, 21 insertions(+), 21 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index ec888bfd..f0e97006 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -70,7 +70,7 @@ > Santos-Júnior, C. D., Pan, S., Zhao, X. M., & Coelho, L. P. (2020). Macrel: antimicrobial peptide screening in genomes and metagenomes. PeerJ, 8, e10555. [DOI: 10.7717/peerj.10555](https://doi.org/10.7717/peerj.10555) -- [MMseqs2](https://doi.org/10.1093bioinformatics/btab184) +- [MMseqs2](https://doi.org/10.1093/bioinformatics/btab184) > Mirdita, M., Steinegger, M., Breitwieser, F., Söding, J., Levy Karin, E. (2021). Fast and sensitive taxonomic assignment to metagenomic contigs. Bioinformatics, 37(18),3029–3031. [DOI: 10.1093/bioinformatics/btab184](https://doi.org/10.1093/bioinformatics/btab184) diff --git a/README.md b/README.md index 99eae878..7815926a 100644 --- a/README.md +++ b/README.md @@ -31,13 +31,13 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s ## Pipeline summary 1. Quality control of input sequences with [`SeqKit`](https://bioinf.shenwei.me/seqkit/) -1. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) -1. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) -1. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) -1. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) -1. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) -1. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs -1. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) +2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) +3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) +4. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) +5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) +6. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) +7. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs +8. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) ![funcscan metro workflow](docs/images/funcscan_metro_workflow.png) diff --git a/conf/modules.config b/conf/modules.config index 546a3562..5670563f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -55,7 +55,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - "--max-len ${params.contig_qc_lengththreshold - 1}" // TODO: should technically be that minus one, can we `-1` on variables? + "--max-len ${params.contig_qc_lengththreshold - 1}" ].join(' ').trim() } diff --git a/docs/output.md b/docs/output.md index e8ff5fd8..a0a583fe 100644 --- a/docs/output.md +++ b/docs/output.md @@ -17,7 +17,7 @@ Furthermore, for reproducibility, versions of all software used in the run is pr :::info Note that (unannotated) input contigs will be split into two categories per sample: long and short. Each sample will thus get two sets of results for each ARG/AMP screening (suffixed with `_long` and `_short` respectively, assuming contigs remain above/below the threshold), whereas for BGC results only `_long` will exist. This is because BGCs can only be reliability screened with longer contigs. -The threshold for the separation can be adjusted with `--contig_qc_lengththreshold ` +The threshold for the separation can be adjusted with `--contig_qc_lengththreshold `. ::: The directories listed below will be created in the results directory (specified by the `--outdir` flag) after the pipeline has finished. All paths are relative to this top-level output directory. The default directory structure of nf-core/funcscan is: @@ -117,7 +117,7 @@ Output Summaries:

    Output files - `qc/seqkit/` - - `_long.fasta`: FASTA file containing contigs equals or longer than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG, BGC subworkflows + - `_long.fasta`: FASTA file containing contigs equal or longer than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG, BGC subworkflows - `_short.fasta`: FASTA file containing contigs shorter than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG subworkflows

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    • diff --git a/docs/usage.md b/docs/usage.md index 807bc33c..feb7d78f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -70,7 +70,7 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p :::warning We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. -For example, by default BGC screening requires contigs of at least 3000bp (see `--contig_qc_lengththreshold`). +For example, by default BGC screening requires contigs of at least 3,000 bp (see `--contig_qc_lengththreshold`). ::: ## Notes on screening tools and taxonomic classification diff --git a/nextflow_schema.json b/nextflow_schema.json index 19d37b5d..e39de934 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -71,14 +71,14 @@ "input_qc": { "title": "Input Quality Control", "type": "object", - "description": "These parameters influence some simple contig quality control that occur prior screening.", + "description": "These parameters influence some simple contig quality control that occur prior to screening.", "default": "", "properties": { "contig_qc_lengththreshold": { "type": "number", "default": 3000, - "description": "The threshold at which above contigs are considered 'long' (above) vs below (short)", - "help_text": "On input, nf-core/funcscan will split unannotated input contigs into two categories based on this parameter: long, and short.\n\nFor both ARG and AMPs, both categories of contigs will be screened. The BGCs, only contigs in the 'long' category will be screened.\n\nThis is due to an (approximate) 'biological' minimal that nucleotide sequences need to be to synthesise a valid BGC, as well as performing a pipeline run speed up by not screening otherwise non-useful contigs.\n\nFile and sample ID names in results tables will be indicated by `_long` and `_short` suffixes.", + "description": "The sequence length threshold at which contigs are considered 'long' (above or same as threshold) vs. 'short' (below threshold).", + "help_text": "nf-core/funcscan will split unannotated input contigs into two categories based on this parameter: long, and short.\n\nFor both ARG and AMPs, both categories of contigs will be screened. For BGCs, only contigs in the 'long' category will be screened.\n\nThis is due to an (approximate) 'biological' minimal that nucleotide sequences need to be to synthesise a valid BGC, as well as to speeding up pipeline runs by screening only useful contigs.\n\nFile and sample ID names in results tables will be indicated by `_long` and `_short` suffixes.", "fa_icon": "fas fa-check-circle" }, "contig_qc_savesplitfastas": { @@ -394,7 +394,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -415,7 +415,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 1e-6, + "default": 0.000001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -1171,7 +1171,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 1e-9, + "default": 0.000000001, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index ba7eb4cf..3168e34e 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -95,11 +95,11 @@ workflow FUNCSCAN { .mix( fasta_prep.uncompressed ) // Split each FASTA into long and short contigs to - // speed up e.g. BGC running with BGC-compatible contig lengths only + // speed up BGC workflow with BGC-compatible contig lengths only SEQKIT_SEQ_LONG ( ch_unzipped_fastas ) SEQKIT_SEQ_SHORT ( ch_unzipped_fastas ) - ch_versions = ch_versions.mix(SEQKIT_SEQ_LONG.out.versions) - ch_versions = ch_versions.mix(SEQKIT_SEQ_SHORT.out.versions) + ch_versions = ch_versions.mix( SEQKIT_SEQ_LONG.out.versions ) + ch_versions = ch_versions.mix( SEQKIT_SEQ_SHORT.out.versions ) ch_prepped_input_long = SEQKIT_SEQ_LONG.out.fastx .map{ meta, file -> [ meta + [id: meta.id + '_long', length: "long" ], file ] } From 020f238a90ed9b25202515cb84ec7c3216ca3d91 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 11:32:40 +0200 Subject: [PATCH 123/341] Update publishdir and docs for bakta output --- CHANGELOG.md | 1 + conf/modules.config | 2 +- docs/output.md | 27 ++++++++++++++------------- 3 files changed, 16 insertions(+), 14 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a7ab2c15..94b9d470 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -18,6 +18,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformatted the output of `hamronization/summarize` module. (by @darcy220606) - [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore`. (by @darcy220606) +- [#362](https://github.com/nf-core/funcscan/pull/362) Save annotations from bakta in subdirectories per sample. (by @jasmezz) | Tool | Previous version | New version | | ------------- | ---------------- | ----------- | diff --git a/conf/modules.config b/conf/modules.config index b3000227..ab858712 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -146,7 +146,7 @@ process { withName: BAKTA_BAKTA { publishDir = [ - path: { "${params.outdir}/annotation/bakta" }, + path: { "${params.outdir}/annotation/bakta/${meta.id}" }, mode: params.publish_dir_mode, enabled: params.save_annotations, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } diff --git a/docs/output.md b/docs/output.md index a0a583fe..65c73a42 100644 --- a/docs/output.md +++ b/docs/output.md @@ -28,7 +28,7 @@ results/ | └── mmseqs_createtsv/ ├── annotation/ | ├── bakta/ -| ├── prodigal +| ├── prodigal/ | ├── prokka/ | └── pyrodigal/ ├── amp/ @@ -209,18 +209,19 @@ Output Summaries: Output files - `bakta/` - - `.gff3`: annotations & sequences in GFF3 format - - `.gbff`: annotations & sequences in (multi) GenBank format - - `.ffn`: feature nucleotide sequences as FASTA - - `.fna`: replicon/contig DNA sequences as FASTA - - `.embl`: annotations & sequences in (multi) EMBL format - - `.faa`: CDS/sORF amino acid sequences as FASTA - - `_hypothetical.faa`: further information on hypothetical protein CDS as simple human readble tab separated values - - `_hypothetical.tsv`: hypothetical protein CDS amino acid sequences as FASTA - - `.tsv`: annotations as simple human readble TSV - - `.txt`: summary in TXT format - -> Descriptions directly from the [Bakta documentation](https://github.com/oschwengers/bakta#output). + - `` + - `.gff3`: annotations & sequences in GFF3 format + - `.gbff`: annotations & sequences in (multi) GenBank format + - `.ffn`: feature nucleotide sequences as FASTA + - `.fna`: replicon/contig DNA sequences as FASTA + - `.embl`: annotations & sequences in (multi) EMBL format + - `.faa`: CDS/sORF amino acid sequences as FASTA + - `_hypothetical.faa`: further information on hypothetical protein CDS as simple human readble tab separated values + - `_hypothetical.tsv`: hypothetical protein CDS amino acid sequences as FASTA + - `.tsv`: annotations as simple human readble TSV + - `.txt`: summary in TXT format + +> Descriptions taken from the [Bakta documentation](https://github.com/oschwengers/bakta#output). From df179ff80e7c8eed557d395a5c7d1056ef00c855 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 11:49:03 +0200 Subject: [PATCH 124/341] Remove DeepBGC warning from docs --- docs/usage.md | 4 ---- 1 file changed, 4 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index e701c1dc..be9873bc 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -266,10 +266,6 @@ Note that the names of the supplied folders must differ from each other (e.g. `a ### DeepBGC -:::danger -The dependencies for the deepBGC database download are currently broken. Until deepBGC gets fixed, users need to provide the database files themselves or just skip the tool (`--bgc_skip_deepbgc`). To provide the files yourself: The links for the database files can be found in [this script](https://github.com/Merck/deepbgc/blob/476934b61521d23c1122a1cfada176ee5e402741/deepbgc/data.py) from the deepBGC GitHub repository. The command `deepbgc download` as described below will not work at the moment. -::: - DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_databases` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_database ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: From 5b010f6071963667d41e7a8ddc3279fd6df15747 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 11:53:10 +0200 Subject: [PATCH 125/341] Update changelog --- CHANGELOG.md | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a7ab2c15..26d924e0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -18,6 +18,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformatted the output of `hamronization/summarize` module. (by @darcy220606) - [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore`. (by @darcy220606) +- [#363](https://github.com/nf-core/funcscan/pull/363) Remove warning from DeepBGC usage docs. (by @jasmezz) + +### `Dependencies` | Tool | Previous version | New version | | ------------- | ---------------- | ----------- | @@ -34,6 +37,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | RGI | 5.2.1 | 6.0.3 | | tabix/htslib | 1.11 | 1.19.1 | +### `Deprecated` + ## v1.1.5 - [2024-03-20] ### `Added` @@ -42,8 +47,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#346](https://github.com/nf-core/funcscan/pull/346) Pinned version of nf-validation to 1.1.3 -### `Dependencies` - | Plugin | Previous | New version | | ------------- | -------- | ----------- | | Bakta | 1.8.2 | 1.9.3 | From 4362536e0b046daee6320f3e0dcc2fcfbcec607e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 11:55:51 +0200 Subject: [PATCH 126/341] Fix changelog --- CHANGELOG.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 26d924e0..422cb924 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -47,6 +47,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#346](https://github.com/nf-core/funcscan/pull/346) Pinned version of nf-validation to 1.1.3 +### `Dependencies` + | Plugin | Previous | New version | | ------------- | -------- | ----------- | | Bakta | 1.8.2 | 1.9.3 | From db91b330fd8a87544dd527e1b15e7efef2f9cb9c Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 15:44:26 +0200 Subject: [PATCH 127/341] Update amrfinderplus and its usage docs --- docs/usage.md | 16 ++++++---------- modules.json | 2 +- modules/nf-core/amrfinderplus/run/main.nf | 2 +- 3 files changed, 8 insertions(+), 12 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index be9873bc..0dc04d53 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -151,7 +151,7 @@ You should place all HMMs in a directory and supply them e.g. to AMP models: ### AMRFinderPlus -AMRFinderPlus relies on NCBI’s curated Reference Gene Database and curated collection of Hidden Markov Models. +AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. nf-core/funcscan will download this database for you, unless the path to a local version is given with: @@ -159,16 +159,13 @@ nf-core/funcscan will download this database for you, unless the path to a local --arg_amrfinderplus_db '////' ``` -You can either: +To obtain a local version of the database: 1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus) -2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2022-12-19.1/`). - -Or: +2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2024-01-31.1/`). -1. Download the files directly from the [NCBI FTP site](https://ftp.ncbi.nlm.nih.gov/pathogen/Antimicrobial_resistance/AMRFinderPlus/database/latest/) - -The downloaded database folder contains the AMR related files: +
    +AMR related files in the database folder ```console / @@ -190,8 +187,7 @@ The downloaded database folder contains the AMR related files: ├── taxgroup.tab └── version.txt ``` - -2. Supply the database directory path to the pipeline as described above. +
    > ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. diff --git a/modules.json b/modules.json index 0d75f36f..7ef1960b 100644 --- a/modules.json +++ b/modules.json @@ -27,7 +27,7 @@ }, "amrfinderplus/run": { "branch": "master", - "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", + "git_sha": "c0514dfc403fa97c96f549de6abe99f03c78fe8d", "installed_by": ["modules"] }, "amrfinderplus/update": { diff --git a/modules/nf-core/amrfinderplus/run/main.nf b/modules/nf-core/amrfinderplus/run/main.nf index 937a85fd..046ba262 100644 --- a/modules/nf-core/amrfinderplus/run/main.nf +++ b/modules/nf-core/amrfinderplus/run/main.nf @@ -43,7 +43,7 @@ process AMRFINDERPLUS_RUN { mkdir amrfinderdb tar xzvf $db -C amrfinderdb else - cp $db amrfinderdb + mv $db amrfinderdb fi amrfinder \\ From 76f0e36b5eef8d6fd67a5ddeca2137680e46e9c0 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 15:55:22 +0200 Subject: [PATCH 128/341] Update usage docs --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 0dc04d53..eaf4033b 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -161,7 +161,7 @@ nf-core/funcscan will download this database for you, unless the path to a local To obtain a local version of the database: -1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus) +1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). To secure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). 2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2024-01-31.1/`).
    From 2f3c113fd364e9fcdf1ff403f1798302f3271c38 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 16:05:20 +0200 Subject: [PATCH 129/341] Update changelog --- CHANGELOG.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a922ac19..01264a01 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -19,7 +19,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformatted the output of `hamronization/summarize` module. (by @darcy220606) - [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore`. (by @darcy220606) - [#362](https://github.com/nf-core/funcscan/pull/362) Save annotations from bakta in subdirectories per sample. (by @jasmezz) -- [#363](https://github.com/nf-core/funcscan/pull/363) Remove warning from DeepBGC usage docs. (by @jasmezz) +- [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) +- [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) ### `Dependencies` From 1f709f9e0c5b6ed0858fba4d8693390a06b52cd4 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Apr 2024 16:12:12 +0200 Subject: [PATCH 130/341] Fix linting --- docs/usage.md | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/usage.md b/docs/usage.md index eaf4033b..b44ca55b 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -187,6 +187,7 @@ To obtain a local version of the database: ├── taxgroup.tab └── version.txt ``` +
    > ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. From 67572076d4032d311339d4db81a83e45a0f239a2 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 24 Apr 2024 21:21:51 +0200 Subject: [PATCH 131/341] Add nf-test skeleton --- .github/workflows/ci.yml | 124 ++++++++++++++------------------ .gitignore | 2 + nf-test.config | 13 ++++ tests/test_nothing.nf.test | 29 ++++++++ tests/test_nothing.nf.test.snap | 12 ++++ workflows/funcscan.nf | 1 + 6 files changed, 109 insertions(+), 72 deletions(-) create mode 100644 nf-test.config create mode 100644 tests/test_nothing.nf.test create mode 100644 tests/test_nothing.nf.test.snap diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index f05ceb88..332b2072 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -1,70 +1,64 @@ -name: nf-core CI # This workflow runs the pipeline with the minimal test dataset to check that it completes without any syntax errors +name: nf-core CI on: push: branches: - - dev + - "dev" pull_request: + branches: + - "dev" + - "master" release: - types: [published] + types: + - "published" env: NXF_ANSI_LOG: false + NFTEST_VER: "0.7.3" concurrency: - group: "${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}" + group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }} cancel-in-progress: true jobs: - test: - name: Run pipeline with test data (AMP and ARG workflows) - # Only run on push if this is the nf-core dev branch (merged PRs) - if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" + define_nxf_versions: + name: Choose nextflow versions to test against depending on target branch runs-on: ubuntu-latest - strategy: - matrix: - NXF_VER: - - "23.04.0" - - "latest-everything" - parameters: - - "--annotation_tool prodigal" - - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light --arg_skip_deeparg --arg_skip_amrfinderplus" # Skip deeparg and amrfinderplus due to otherwise running out of space on GitHub Actions - + outputs: + matrix: ${{ steps.nxf_versions.outputs.matrix }} steps: - - name: Check out pipeline code - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - - - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 - with: - version: "${{ matrix.NXF_VER }}" - - - name: Disk space cleanup - uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - - name: Run pipeline with test data (AMP and ARG workflows) + - id: nxf_versions run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results ${{ matrix.parameters }} + if [[ "${{ github.event_name }}" == "pull_request" && "${{ github.base_ref }}" == "dev" && "${{ matrix.NXF_VER }}" != "latest-everything" ]]; then + echo matrix='["latest-everything"]' | tee -a $GITHUB_OUTPUT + else + echo matrix='["latest-everything", "23.10.0"]' | tee -a $GITHUB_OUTPUT + fi - test_bgc: - name: Run pipeline with test data (BGC workflow) - # Only run on push if this is the nf-core dev branch (merged PRs) - if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" + test: + name: nf-test + needs: define_nxf_versions runs-on: ubuntu-latest strategy: + fail-fast: false matrix: - NXF_VER: - - "23.04.0" - - "latest-everything" - parameters: - - "--annotation_tool prodigal" - - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" + NXF_VER: ${{ fromJson(needs.define_nxf_versions.outputs.matrix) }} + tags: + - "test_nothing" + profile: + - "docker" steps: - name: Check out pipeline code - uses: actions/checkout@v2 + uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + + - name: Check out test data + uses: actions/checkout@v3 + with: + repository: nf-core/test-datasets + ref: funcscan + path: test-datasets/ + fetch-depth: 1 - name: Install Nextflow uses: nf-core/setup-nextflow@v1 @@ -74,37 +68,23 @@ jobs: - name: Disk space cleanup uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - name: Run pipeline with test data (BGC workflow) + - name: Install nf-test run: | - nextflow run ${GITHUB_WORKSPACE} -profile test_bgc,docker --outdir ./results ${{ matrix.parameters }} --bgc_skip_deepbgc + wget -qO- https://code.askimed.com/install/nf-test | bash -s $NFTEST_VER + sudo mv nf-test /usr/local/bin/ - test_taxonomy: - name: Run pipeline with test data (AMP, ARG and BGC taxonomy workflows) - # Only run on push if this is the nf-core dev branch (merged PRs) - if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" - runs-on: ubuntu-latest - strategy: - matrix: - NXF_VER: - - "23.04.0" - - "latest-everything" - parameters: - - "--annotation_tool prodigal" - - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" + - name: Run nf-test + run: | + nf-test test --tag ${{ matrix.tags }} --profile ${{ matrix.tags }},${{ matrix.profile }} --junitxml=test.xml - steps: - - name: Check out pipeline code - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + - name: Output log on failure + if: failure() + run: | + sudo apt install bat > /dev/null + batcat --decorations=always --color=always ${{ github.workspace }}/.nf-test/tests/*/output/pipeline_info/software_versions.yml - - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + - name: Publish Test Report + uses: mikepenz/action-junit-report@v3 + if: always() # always run even if the previous step fails with: - version: "${{ matrix.NXF_VER }}" - - - name: Disk space cleanup - uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - - name: Run pipeline with test data (AMP, ARG and BGC taxonomy workflows) - run: | - nextflow run ${GITHUB_WORKSPACE} -profile test_taxonomy,docker --outdir ./results ${{ matrix.parameters }} + report_paths: "*.xml" diff --git a/.gitignore b/.gitignore index 5124c9ac..2400b491 100644 --- a/.gitignore +++ b/.gitignore @@ -6,3 +6,5 @@ results/ testing/ testing* *.pyc +.nf-test/ +.nf-test* diff --git a/nf-test.config b/nf-test.config new file mode 100644 index 00000000..292bfea3 --- /dev/null +++ b/nf-test.config @@ -0,0 +1,13 @@ +config { + // location for all nf-tests + testsDir "tests/" + + // nf-test directory including temporary files for each test + workDir ".nf-test" + + // location of an optional nextflow.config file specific for executing tests + configFile "nextflow.config" + + // run all test with the defined docker profile from the main nextflow.config + profile "" +} diff --git a/tests/test_nothing.nf.test b/tests/test_nothing.nf.test new file mode 100644 index 00000000..0db1b4eb --- /dev/null +++ b/tests/test_nothing.nf.test @@ -0,0 +1,29 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_nothing" + + test("test_nothing_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert snapshot( + //path("$outputDir/"), + ).match() + }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + ) + } + } +} diff --git a/tests/test_nothing.nf.test.snap b/tests/test_nothing.nf.test.snap new file mode 100644 index 00000000..e084f519 --- /dev/null +++ b/tests/test_nothing.nf.test.snap @@ -0,0 +1,12 @@ +{ + "test_nothing_profile": { + "content": [ + + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.03.0" + }, + "timestamp": "2024-04-24T21:20:44.270853649" + } +} \ No newline at end of file diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 3168e34e..2ef0c3be 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -398,6 +398,7 @@ workflow FUNCSCAN { ) emit: + prepped_input = ch_prepped_input multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html versions = ch_versions // channel: [ path(versions.yml) ] } From 6f7109402c7a7c318c96f0eed6814f86011b34ec Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 24 Apr 2024 21:27:12 +0200 Subject: [PATCH 132/341] Deactivate check CI structure during linting --- .nf-core.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.nf-core.yml b/.nf-core.yml index 3805dc81..04e9f031 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1 +1,4 @@ repository_type: pipeline +## TODO: re-activate once nf-test ci.yml structure updated +lint: + actions_ci: False From 7160f78f0d6efe322b29a41173a3335c869083e7 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 25 Apr 2024 09:30:50 +0000 Subject: [PATCH 133/341] Apply suggestion from code review [skip ci] --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index b44ca55b..e4e16fb0 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -161,7 +161,7 @@ nf-core/funcscan will download this database for you, unless the path to a local To obtain a local version of the database: -1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). To secure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). +1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). 2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2024-01-31.1/`).
    From 74dc85025a5813c96eb627cdff9dc297135c9344 Mon Sep 17 00:00:00 2001 From: jbrmrd93 Date: Thu, 2 May 2024 23:47:32 +0200 Subject: [PATCH 134/341] Fix param arg_amrfinderplus_name --- conf/modules.config | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index ab858712..2f63d961 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -250,13 +250,15 @@ process { mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - ext.args = [ - "--ident_min ${params.arg_amrfinderplus_identmin}", - "--coverage_min ${params.arg_amrfinderplus_coveragemin}", - "--translation_table ${params.arg_amrfinderplus_translationtable}", - params.arg_amrfinderplus_plus ? '--plus' : '', - params.arg_amrfinderplus_name ? '--name ${meta.id}' : '' - ].join(' ').trim() + ext.args = { + [ + "--ident_min ${params.arg_amrfinderplus_identmin}", + "--coverage_min ${params.arg_amrfinderplus_coveragemin}", + "--translation_table ${params.arg_amrfinderplus_translationtable}", + params.arg_amrfinderplus_plus ? '--plus' : '', + params.arg_amrfinderplus_name ? "--name ${meta.id}" : '' + ].join(' ').trim() + } } withName: DEEPARG_DOWNLOADDATA { From 59e67c9917d5068c280dc07b6c2c0248d2ecf414 Mon Sep 17 00:00:00 2001 From: jbrmrd93 Date: Fri, 3 May 2024 09:21:17 +0200 Subject: [PATCH 135/341] Update Changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 01264a01..dae85383 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -21,6 +21,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#362](https://github.com/nf-core/funcscan/pull/362) Save annotations from bakta in subdirectories per sample. (by @jasmezz) - [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) +- [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) ### `Dependencies` From 7d87c09ad8b66259c0e383a26937f31351317e81 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 3 May 2024 10:28:50 +0200 Subject: [PATCH 136/341] Update nf-core subworkflow --- modules.json | 2 +- subworkflows/nf-core/utils_nfcore_pipeline/main.nf | 8 +++++++- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/modules.json b/modules.json index 7ef1960b..d7b5c8ae 100644 --- a/modules.json +++ b/modules.json @@ -206,7 +206,7 @@ }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", + "git_sha": "92de218a329bfc9a9033116eb5f65fd270e72ba3", "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index a8b55d6f..14558c39 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -65,9 +65,15 @@ def checkProfileProvided(nextflow_cli_args) { // Citation string for pipeline // def workflowCitation() { + def temp_doi_ref = "" + String[] manifest_doi = workflow.manifest.doi.tokenize(",") + // Using a loop to handle multiple DOIs + // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers + // Removing ` ` since the manifest.doi is a string and not a proper list + for (String doi_ref: manifest_doi) temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + - " ${workflow.manifest.doi}\n\n" + + temp_doi_ref + "\n" + "* The nf-core framework\n" + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + "* Software dependencies\n" + From 998de1f28c15e85d8d2421a99c4b3e0b472faf22 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 7 May 2024 15:45:53 +0200 Subject: [PATCH 137/341] Implement nf-test for BGC workflow --- conf/test_bgc_bakta.config | 31 +++++++++++++ ...test_bgc.config => test_bgc_prokka.config} | 7 ++- conf/test_bgc_pyrodigal.config | 30 +++++++++++++ nextflow.config | 14 +++--- tests/test_bgc_bakta.nf.test | 43 ++++++++++++++++++ tests/test_bgc_bakta.nf.test.snap | 44 +++++++++++++++++++ tests/test_bgc_prokka.nf.test | 43 ++++++++++++++++++ tests/test_bgc_prokka.nf.test.snap | 44 +++++++++++++++++++ tests/test_bgc_pyrodigal.nf.test | 43 ++++++++++++++++++ tests/test_bgc_pyrodigal.nf.test.snap | 44 +++++++++++++++++++ 10 files changed, 333 insertions(+), 10 deletions(-) create mode 100644 conf/test_bgc_bakta.config rename conf/{test_bgc.config => test_bgc_prokka.config} (84%) create mode 100644 conf/test_bgc_pyrodigal.config create mode 100644 tests/test_bgc_bakta.nf.test create mode 100644 tests/test_bgc_bakta.nf.test.snap create mode 100644 tests/test_bgc_prokka.nf.test create mode 100644 tests/test_bgc_prokka.nf.test.snap create mode 100644 tests/test_bgc_pyrodigal.nf.test create mode 100644 tests/test_bgc_pyrodigal.nf.test.snap diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config new file mode 100644 index 00000000..91caadab --- /dev/null +++ b/conf/test_bgc_bakta.config @@ -0,0 +1,31 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_bgc_bakta, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'BGC Bakta test profile' + config_profile_description = 'Minimal test dataset to check BGC workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + annotation_tool = 'bakta' + annotation_bakta_db_downloadtype = "light" + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true +} diff --git a/conf/test_bgc.config b/conf/test_bgc_prokka.config similarity index 84% rename from conf/test_bgc.config rename to conf/test_bgc_prokka.config index 89228579..fa8b5699 100644 --- a/conf/test_bgc.config +++ b/conf/test_bgc_prokka.config @@ -5,13 +5,13 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test_bgc, --outdir + nextflow run nf-core/funcscan -profile test_bgc_prokka, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'BGC test profile' + config_profile_name = 'BGC Prokka test profile' config_profile_description = 'Minimal test dataset to check BGC workflow function' // Limit resources so that this can run on GitHub Actions @@ -21,10 +21,9 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + annotation_tool = 'prokka' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - annotation_tool = 'prodigal' - run_arg_screening = false run_amp_screening = false run_bgc_screening = true diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config new file mode 100644 index 00000000..f59cf485 --- /dev/null +++ b/conf/test_bgc_pyrodigal.config @@ -0,0 +1,30 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_bgc_pyrodigal, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'BGC Pyrodigal test profile' + config_profile_description = 'Minimal test dataset to check BGC workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + annotation_tool = 'pyrodigal' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true +} diff --git a/nextflow.config b/nextflow.config index 59784401..5cda02d4 100644 --- a/nextflow.config +++ b/nextflow.config @@ -344,12 +344,14 @@ profiles { executor.cpus = 4 executor.memory = 8.GB } - test { includeConfig 'conf/test.config' } - test_bgc { includeConfig 'conf/test_bgc.config' } - test_taxonomy { includeConfig 'conf/test_taxonomy.config' } - test_full { includeConfig 'conf/test_full.config' } - test_deeparg { includeConfig 'conf/test_deeparg.config' } - test_nothing { includeConfig 'conf/test_nothing.config' } + test { includeConfig 'conf/test.config' } + test_bgc_bakta { includeConfig 'conf/test_bgc_bakta.config' } + test_bgc_prokka { includeConfig 'conf/test_bgc_prokka.config' } + test_bgc_pyrodigal { includeConfig 'conf/test_bgc_pyrodigal.config' } + test_taxonomy { includeConfig 'conf/test_taxonomy.config' } + test_full { includeConfig 'conf/test_full.config' } + test_deeparg { includeConfig 'conf/test_deeparg.config' } + test_nothing { includeConfig 'conf/test_nothing.config' } } // Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile diff --git a/tests/test_bgc_bakta.nf.test b/tests/test_bgc_bakta.nf.test new file mode 100644 index 00000000..25d8c5c2 --- /dev/null +++ b/tests/test_bgc_bakta.nf.test @@ -0,0 +1,43 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_bgc_bakta" + + test("test_bgc_bakta_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // antiSMASH + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel:json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + + // deepBGC + { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + + // GECCO + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } + ) + } + } +} diff --git a/tests/test_bgc_bakta.nf.test.snap b/tests/test_bgc_bakta.nf.test.snap new file mode 100644 index 00000000..cac63525 --- /dev/null +++ b/tests/test_bgc_bakta.nf.test.snap @@ -0,0 +1,44 @@ +{ + "gecco_features": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/34ac17f0542ce1a0a47c7f38d3560b8a/output/bgc/gecco/sample_2_long.features" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:44:28.012202034" + }, + "antismash_css": { + "content": [ + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:44:27.985325303" + }, + "deepbgc_bgc_gbk": { + "content": [ + "sample_2_long.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:44:27.999099404" + }, + "gecco_tsv": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/34ac17f0542ce1a0a47c7f38d3560b8a/output/bgc/gecco/sample_2_long.genes.tsv" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:44:28.006310884" + } +} \ No newline at end of file diff --git a/tests/test_bgc_prokka.nf.test b/tests/test_bgc_prokka.nf.test new file mode 100644 index 00000000..00ee84af --- /dev/null +++ b/tests/test_bgc_prokka.nf.test @@ -0,0 +1,43 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_bgc_prokka" + + test("test_bgc_prokka_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // antiSMASH + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('PROKKA_1') }, // channel:json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + + // deepBGC + { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + + // GECCO + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } + ) + } + } +} diff --git a/tests/test_bgc_prokka.nf.test.snap b/tests/test_bgc_prokka.nf.test.snap new file mode 100644 index 00000000..16629aef --- /dev/null +++ b/tests/test_bgc_prokka.nf.test.snap @@ -0,0 +1,44 @@ +{ + "gecco_features": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/1492bc81b1890c8d79fb47e3f75b9dab/output/bgc/gecco/sample_2_long.features" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:13:06.365332654" + }, + "antismash_css": { + "content": [ + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:13:06.337410872" + }, + "deepbgc_bgc_gbk": { + "content": [ + "sample_2_long.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:13:06.352880346" + }, + "gecco_tsv": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/1492bc81b1890c8d79fb47e3f75b9dab/output/bgc/gecco/sample_2_long.genes.tsv" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:13:06.36032928" + } +} \ No newline at end of file diff --git a/tests/test_bgc_pyrodigal.nf.test b/tests/test_bgc_pyrodigal.nf.test new file mode 100644 index 00000000..981557dc --- /dev/null +++ b/tests/test_bgc_pyrodigal.nf.test @@ -0,0 +1,43 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_bgc_pyrodigal" + + test("test_bgc_pyrodigal_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // antiSMASH + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel:json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + + // deepBGC + { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + + // GECCO + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } + ) + } + } +} diff --git a/tests/test_bgc_pyrodigal.nf.test.snap b/tests/test_bgc_pyrodigal.nf.test.snap new file mode 100644 index 00000000..203b569e --- /dev/null +++ b/tests/test_bgc_pyrodigal.nf.test.snap @@ -0,0 +1,44 @@ +{ + "gecco_features": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/899ce1cdc4f8dd50c719397f631d57dd/output/bgc/gecco/sample_2_long.features" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:03:59.338402431" + }, + "antismash_css": { + "content": [ + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:01:30.374020382" + }, + "deepbgc_bgc_gbk": { + "content": [ + "sample_2_long.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:01:30.387768126" + }, + "gecco_tsv": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/899ce1cdc4f8dd50c719397f631d57dd/output/bgc/gecco/sample_2_long.genes.tsv" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T15:03:59.331857736" + } +} \ No newline at end of file From c9db99244f942144bca138812435d29cfe90787e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 7 May 2024 17:51:39 +0200 Subject: [PATCH 138/341] Implemented nf-test for AMP/ARG workflows (pyrodigal) --- conf/{test.config => test_bakta.config} | 9 +- conf/test_bgc_bakta.config | 4 +- conf/test_bgc_prokka.config | 4 +- conf/test_bgc_pyrodigal.config | 4 +- conf/test_prokka.config | 31 +++ conf/test_pyrodigal.config | 35 +++ nextflow.config | 4 +- tests/test_bgc_bakta.nf.test | 20 +- tests/test_bgc_prokka.nf.test | 20 +- tests/test_bgc_pyrodigal.nf.test | 20 +- tests/test_pyrodigal.nf.test | 71 +++++++ tests/test_pyrodigal.nf.test.snap | 272 ++++++++++++++++++++++++ 12 files changed, 449 insertions(+), 45 deletions(-) rename conf/{test.config => test_bakta.config} (83%) create mode 100644 conf/test_prokka.config create mode 100644 conf/test_pyrodigal.config create mode 100644 tests/test_pyrodigal.nf.test create mode 100644 tests/test_pyrodigal.nf.test.snap diff --git a/conf/test.config b/conf/test_bakta.config similarity index 83% rename from conf/test.config rename to conf/test_bakta.config index 9e95a491..2dfd888f 100644 --- a/conf/test.config +++ b/conf/test_bakta.config @@ -5,13 +5,13 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test, --outdir + nextflow run nf-core/funcscan -profile test_pyrodigal, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'Test profile' + config_profile_name = 'AMP/ARG Pyrodigal test profile' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions @@ -21,12 +21,11 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - - annotation_tool = 'prodigal' + annotation_tool = 'pyrodigal' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config index 91caadab..616af668 100644 --- a/conf/test_bgc_bakta.config +++ b/conf/test_bgc_bakta.config @@ -23,9 +23,7 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' annotation_tool = 'bakta' annotation_bakta_db_downloadtype = "light" - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - run_arg_screening = false - run_amp_screening = false run_bgc_screening = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_prokka.config b/conf/test_bgc_prokka.config index fa8b5699..94f357ff 100644 --- a/conf/test_bgc_prokka.config +++ b/conf/test_bgc_prokka.config @@ -22,9 +22,7 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' annotation_tool = 'prokka' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - run_arg_screening = false - run_amp_screening = false run_bgc_screening = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index f59cf485..74db68cf 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -22,9 +22,7 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' annotation_tool = 'pyrodigal' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - run_arg_screening = false - run_amp_screening = false run_bgc_screening = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_prokka.config b/conf/test_prokka.config new file mode 100644 index 00000000..2dfd888f --- /dev/null +++ b/conf/test_prokka.config @@ -0,0 +1,31 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_pyrodigal, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'AMP/ARG Pyrodigal test profile' + config_profile_description = 'Minimal test dataset to check pipeline function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + annotation_tool = 'pyrodigal' + + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + + run_amp_screening = true + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' +} diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config new file mode 100644 index 00000000..4d30f921 --- /dev/null +++ b/conf/test_pyrodigal.config @@ -0,0 +1,35 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_pyrodigal, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'AMP/ARG Pyrodigal test profile' + config_profile_description = 'Minimal test dataset to check pipeline function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + annotation_tool = 'pyrodigal' + + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + + run_amp_screening = true + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + + arg_deeparg_data = "/home/jasmin/Downloads/deepargdb_zenodo/" + arg_amrfinderplus_database = "/home/jasmin/bakta_db_light/amrfinderplus-db/" + arg_rgi_database = "/home/jasmin/Downloads/rgi_card_db/" +} diff --git a/nextflow.config b/nextflow.config index 5cda02d4..53588a5d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -344,7 +344,9 @@ profiles { executor.cpus = 4 executor.memory = 8.GB } - test { includeConfig 'conf/test.config' } + test_bakta { includeConfig 'conf/test_bakta.config' } + test_prokka { includeConfig 'conf/test_prokka.config' } + test_pyrodigal { includeConfig 'conf/test_pyrodigal.config' } test_bgc_bakta { includeConfig 'conf/test_bgc_bakta.config' } test_bgc_prokka { includeConfig 'conf/test_bgc_prokka.config' } test_bgc_pyrodigal { includeConfig 'conf/test_bgc_pyrodigal.config' } diff --git a/tests/test_bgc_bakta.nf.test b/tests/test_bgc_bakta.nf.test index 25d8c5c2..e07155a3 100644 --- a/tests/test_bgc_bakta.nf.test +++ b/tests/test_bgc_bakta.nf.test @@ -21,22 +21,22 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel:json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // deepBGC - { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, // channel: genes + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } // channel: features ) } } diff --git a/tests/test_bgc_prokka.nf.test b/tests/test_bgc_prokka.nf.test index 00ee84af..9a27b4ec 100644 --- a/tests/test_bgc_prokka.nf.test +++ b/tests/test_bgc_prokka.nf.test @@ -21,22 +21,22 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('PROKKA_1') }, // channel:json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('PROKKA_1') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // deepBGC - { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, // channel: genes + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } // channel: features ) } } diff --git a/tests/test_bgc_pyrodigal.nf.test b/tests/test_bgc_pyrodigal.nf.test index 981557dc..8e4f0414 100644 --- a/tests/test_bgc_pyrodigal.nf.test +++ b/tests/test_bgc_pyrodigal.nf.test @@ -21,22 +21,22 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel:json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // deepBGC - { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, // channel: genes + { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } // channel: features ) } } diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test new file mode 100644 index 00000000..f8bbfa65 --- /dev/null +++ b/tests/test_pyrodigal.nf.test @@ -0,0 +1,71 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_pyrodigal" + + test("test_pyrodigal_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // AMPir + { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv").match("ampir_tsv_1-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa").match("ampir_faa_1-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv").match("ampir_tsv_2-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa").match("ampir_faa_2-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv").match("ampir_tsv_2-long") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa").match("ampir_faa_2-long") }, + + // AMPlify + { assert snapshot("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv").match("amplify_tsv_1-short") }, + { assert snapshot("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv").match("amplify_tsv_2-short") }, + { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, + + // HMMsearch + { assert snapshot("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").match("hmmsearch_output_1-short") }, + { assert snapshot("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").match("hmmsearch_output_2-short") }, + { assert snapshot("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").match("hmmsearch_output_2-long") }, + + // Macrel + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz").match("macrel_smorfs_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz").match("macrel_smorfs_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz").match("macrel_all_orfs_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz").match("macrel_all_orfs_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz").match("macrel_all_orfs_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz").match("macrel_amp_prediction_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz").match("macrel_amp_prediction_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz").match("macrel_amp_prediction_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/README.md").match("macrel_readme_file_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/README.md").match("macrel_readme_file_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/README.md").match("macrel_readme_file_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt").match("macrel_log_file_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, + + // TODO: DeepARG + + // TODO: ABRicate + + // TODO: AMRFinderPlus + + // TODO: RGI + + // TODO: fARGene + + ) + } + } +} diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap new file mode 100644 index 00000000..dbeb12aa --- /dev/null +++ b/tests/test_pyrodigal.nf.test.snap @@ -0,0 +1,272 @@ +{ + "ampir_tsv_2-long": { + "content": [ + "sample_2_long.ampir.tsv:md5,0a1efb048004b35d93a553a0fe850678" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.536486886" + }, + "ampir_faa_2-long": { + "content": [ + "sample_2_long.ampir.faa:md5,4cbce2b01da7ebb91ed194d25209f672" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.550205051" + }, + "macrel_all_orfs_1-short": { + "content": [ + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.655848042" + }, + "macrel_smorfs_2-short": { + "content": [ + "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.632547564" + }, + "macrel_readme_file_1-short": { + "content": [ + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.733520462" + }, + "macrel_amp_prediction_2-short": { + "content": [ + "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.706524448" + }, + "hmmsearch_output_2-long": { + "content": [ + "sample_2_long_mybacteriocin.txt.gz:md5,4d5cf62e2360dc33a2b73692bb2a0079" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.61073358" + }, + "ampir_faa_1-short": { + "content": [ + "sample_1_short.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.507438087" + }, + "macrel_log_file_2-short": { + "content": [ + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.786970202" + }, + "ampir_tsv_2-short": { + "content": [ + "sample_2_short.ampir.tsv:md5,2fea760bacd9ebc2cb938c728aa4a6b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.517645204" + }, + "hmmsearch_output_1-short": { + "content": [ + "sample_1_short_mybacteriocin.txt.gz:md5,113ec90adfb019aba9bb8367c359aa45" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.589001598" + }, + "amplify_tsv_1-short": { + "content": [ + "sample_1_short.tsv:md5,b8385e808a32a6c97a18ea3d794da72a" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.559556151" + }, + "amplify_tsv_2-long": { + "content": [ + "sample_2_long.tsv:md5,73988cf4875db0d245794f47c71bc13d" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.57855296" + }, + "macrel_amp_prediction_2-long": { + "content": [ + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.71980231" + }, + "macrel_readme_file_2-long": { + "content": [ + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.761111667" + }, + "macrel_smorfs_2-long": { + "content": [ + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.64404" + }, + "macrel_readme_file_2-short": { + "content": [ + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.747164318" + }, + "macrel_smorfs_1-short": { + "content": [ + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.621520041" + }, + "macrel_amp_prediction_1-short": { + "content": [ + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.693164084" + }, + "macrel_all_orfs_2-long": { + "content": [ + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.680373948" + }, + "ampir_tsv_1-short": { + "content": [ + "sample_1_short.ampir.tsv:md5,e712a287917c3dd17b5f8285d0e97133" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.490101758" + }, + "macrel_all_orfs_2-short": { + "content": [ + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.66783129" + }, + "amplify_tsv_2-short": { + "content": [ + "sample_2_short.tsv:md5,a27d9fdef4f13117d16361ea8870e013" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.568720658" + }, + "macrel_log_file_1-short": { + "content": [ + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.773946713" + }, + "hmmsearch_output_2-short": { + "content": [ + "sample_2_short_mybacteriocin.txt.gz:md5,4be5b675e7188d6fb46eae328e452524" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.600155099" + }, + "macrel_log_file_2-long": { + "content": [ + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.800322405" + }, + "ampir_faa_2-short": { + "content": [ + "sample_2_short.ampir.faa:md5,a0a42be0f5aa3b9be5e6482ff88a6fb2" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-07T17:51:04.526000699" + } +} \ No newline at end of file From 8d909fbc87000e81704c0be6073f8765c4141293 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 8 May 2024 15:29:21 +0200 Subject: [PATCH 139/341] Complete test_pyrodigal --- tests/test_pyrodigal.nf.test | 46 +++- tests/test_pyrodigal.nf.test.snap | 370 +++++++++++++++++++++++++----- 2 files changed, 356 insertions(+), 60 deletions(-) diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test index f8bbfa65..e89812f6 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_pyrodigal.nf.test @@ -55,15 +55,51 @@ nextflow_pipeline { { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, - // TODO: DeepARG + // ampcombi + { assert snapshot("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").match("ampcombi_summarize_tsv") }, - // TODO: ABRicate + // DeepARG + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv").match("deeparg_daa_tsv_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv").match("deeparg_daa_tsv_2-long") }, + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG").match("deeparg_daa_arg_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG").match("deeparg_daa_arg_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG").match("deeparg_daa_sarg_2-long") }, + { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, - // TODO: AMRFinderPlus + // ABRicate + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.txt").match("abricate_txt_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.txt").match("abricate_txt_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.txt").match("abricate_txt_2-long") }, - // TODO: RGI + // AMRFinderPlus + { assert snapshot("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv").match("amrfinderplus_tsv_1-short") }, + { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv").match("amrfinderplus_tsv_2-short") }, + { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv").match("amrfinderplus_tsv_2-long") }, - // TODO: fARGene + // RGI + { assert snapshot("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt").match("rgi_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt").match("rgi_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt").match("rgi_txt_2-long") }, + + // fARGene + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_a/results_summary.txt").match("fargene_class_a_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_a/results_summary.txt").match("fargene_class_a_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_a/results_summary.txt").match("fargene_class_a_txt_2-long") }, + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-long") }, + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log").match("fargene_log_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log").match("fargene_log_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log").match("fargene_log_2-long") }, + + // hamronization + { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, ) } diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap index dbeb12aa..9ac4c12d 100644 --- a/tests/test_pyrodigal.nf.test.snap +++ b/tests/test_pyrodigal.nf.test.snap @@ -7,7 +7,227 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.536486886" + "timestamp": "2024-05-08T14:18:30.170209147" + }, + "macrel_all_orfs_1-short": { + "content": [ + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.22633531" + }, + "macrel_readme_file_1-short": { + "content": [ + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.255431485" + }, + "deeparg_daa_arg_1-short": { + "content": [ + "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.308655383" + }, + "hmmsearch_output_2-long": { + "content": [ + "sample_2_long_mybacteriocin.txt.gz:md5,8277ab995c99100389a1bbd306c86b78" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.208387416" + }, + "macrel_log_file_2-short": { + "content": [ + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.271859558" + }, + "fargene_log_1-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.269531814" + }, + "macrel_amp_prediction_2-long": { + "content": [ + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.24980935" + }, + "deeparg_daa_tsv_2-long": { + "content": [ + "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.300255636" + }, + "fargene_class_a_txt_2-long": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_long/class_a/results_summary.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.237802317" + }, + "macrel_readme_file_2-long": { + "content": [ + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.264201827" + }, + "macrel_smorfs_2-long": { + "content": [ + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.221553894" + }, + "macrel_amp_prediction_1-short": { + "content": [ + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.24053424" + }, + "macrel_all_orfs_2-long": { + "content": [ + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.235916773" + }, + "fargene_log_2-long": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.282325972" + }, + "deeparg_daa_tsv_2-short": { + "content": [ + "sample_2_short.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.289036046" + }, + "macrel_log_file_1-short": { + "content": [ + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.268218416" + }, + "rgi_txt_2-long": { + "content": [ + "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.206992158" + }, + "rgi_txt_1-short": { + "content": [ + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.177601179" + }, + "fargene_class_a_txt_2-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_short/class_a/results_summary.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.227788088" + }, + "fargene_log_2-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.276259862" + }, + "fargene_class_b_txt_2-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.255704556" + }, + "amrfinderplus_tsv_1-short": { + "content": [ + "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:25:37.861477481" }, "ampir_faa_2-long": { "content": [ @@ -17,17 +237,17 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.550205051" + "timestamp": "2024-05-08T14:18:30.174916006" }, - "macrel_all_orfs_1-short": { + "abricate_txt_2-short": { "content": [ - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/deeparg/sample_2_short/sample_2_short.txt" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.655848042" + "timestamp": "2024-05-08T14:25:37.835455943" }, "macrel_smorfs_2-short": { "content": [ @@ -37,17 +257,17 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.632547564" + "timestamp": "2024-05-08T14:18:30.217166079" }, - "macrel_readme_file_1-short": { + "deeparg_daa_sarg_2-long": { "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.733520462" + "timestamp": "2024-05-08T14:18:30.330434784" }, "macrel_amp_prediction_2-short": { "content": [ @@ -57,17 +277,17 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.706524448" + "timestamp": "2024-05-08T14:18:30.244817341" }, - "hmmsearch_output_2-long": { + "fargene_class_b_txt_2-long": { "content": [ - "sample_2_long_mybacteriocin.txt.gz:md5,4d5cf62e2360dc33a2b73692bb2a0079" + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.61073358" + "timestamp": "2024-05-08T15:13:59.262886214" }, "ampir_faa_1-short": { "content": [ @@ -77,37 +297,37 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.507438087" + "timestamp": "2024-05-08T14:18:30.15842654" }, - "macrel_log_file_2-short": { + "ampir_tsv_2-short": { "content": [ - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_2_short.ampir.tsv:md5,2fea760bacd9ebc2cb938c728aa4a6b9" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.786970202" + "timestamp": "2024-05-08T14:18:30.161750331" }, - "ampir_tsv_2-short": { + "hmmsearch_output_1-short": { "content": [ - "sample_2_short.ampir.tsv:md5,2fea760bacd9ebc2cb938c728aa4a6b9" + "sample_1_short_mybacteriocin.txt.gz:md5,feb4bea4d38305970d9ccdbb43c624bf" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.517645204" + "timestamp": "2024-05-08T14:18:30.195441159" }, - "hmmsearch_output_1-short": { + "abricate_txt_2-long": { "content": [ - "sample_1_short_mybacteriocin.txt.gz:md5,113ec90adfb019aba9bb8367c359aa45" + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/deeparg/sample_2_long/sample_2_long.txt" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.589001598" + "timestamp": "2024-05-08T14:25:37.849038769" }, "amplify_tsv_1-short": { "content": [ @@ -117,7 +337,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.559556151" + "timestamp": "2024-05-08T14:18:30.181049111" }, "amplify_tsv_2-long": { "content": [ @@ -127,19 +347,29 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.57855296" + "timestamp": "2024-05-08T14:18:30.19122697" }, - "macrel_amp_prediction_2-long": { + "deeparg_daa_tsv_1-short": { "content": [ - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe" + "sample_1_short.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.71980231" + "timestamp": "2024-05-08T14:18:30.27929019" }, - "macrel_readme_file_2-long": { + "abricate_txt_1-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/deeparg/sample_1_short/sample_1_short.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:25:37.811927227" + }, + "macrel_readme_file_2-short": { "content": [ "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" ], @@ -147,27 +377,27 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.761111667" + "timestamp": "2024-05-08T14:18:30.260224246" }, - "macrel_smorfs_2-long": { + "fargene_class_a_txt_1-short": { "content": [ - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125" + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_1_short/class_a/results_summary.txt" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.64404" + "timestamp": "2024-05-08T15:13:59.217820024" }, - "macrel_readme_file_2-short": { + "hamronization_summarize": { "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" + "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.747164318" + "timestamp": "2024-05-08T15:17:46.778427934" }, "macrel_smorfs_1-short": { "content": [ @@ -177,27 +407,47 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.621520041" + "timestamp": "2024-05-08T14:18:30.212394388" }, - "macrel_amp_prediction_1-short": { + "fargene_class_b_txt_1-short": { "content": [ - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168" + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.693164084" + "timestamp": "2024-05-08T15:13:59.247416785" }, - "macrel_all_orfs_2-long": { + "amrfinderplus_tsv_2-short": { "content": [ - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" + "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.680373948" + "timestamp": "2024-05-08T14:25:37.8714748" + }, + "amrfinderplus_tsv_2-long": { + "content": [ + "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:25:37.880136612" + }, + "rgi_txt_2-short": { + "content": [ + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T15:13:59.195916014" }, "ampir_tsv_1-short": { "content": [ @@ -207,7 +457,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.490101758" + "timestamp": "2024-05-08T14:18:30.148735199" }, "macrel_all_orfs_2-short": { "content": [ @@ -217,37 +467,37 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.66783129" + "timestamp": "2024-05-08T14:18:30.231060571" }, - "amplify_tsv_2-short": { + "ampcombi_summarize_tsv": { "content": [ - "sample_2_short.tsv:md5,a27d9fdef4f13117d16361ea8870e013" + "ampcombi_complete_summary.tsv:md5,7a42acd162a3ef2b8fdde64f4f42472e" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.568720658" + "timestamp": "2024-05-08T15:28:38.001639035" }, - "macrel_log_file_1-short": { + "amplify_tsv_2-short": { "content": [ - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_2_short.tsv:md5,a27d9fdef4f13117d16361ea8870e013" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.773946713" + "timestamp": "2024-05-08T14:18:30.186354786" }, "hmmsearch_output_2-short": { "content": [ - "sample_2_short_mybacteriocin.txt.gz:md5,4be5b675e7188d6fb46eae328e452524" + "sample_2_short_mybacteriocin.txt.gz:md5,3aab8f71c440529c7fcab100514be63a" ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.600155099" + "timestamp": "2024-05-08T14:18:30.204431687" }, "macrel_log_file_2-long": { "content": [ @@ -257,7 +507,17 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.800322405" + "timestamp": "2024-05-08T14:18:30.275513919" + }, + "deeparg_daa_arg_2-short": { + "content": [ + "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T14:18:30.317864386" }, "ampir_faa_2-short": { "content": [ @@ -267,6 +527,6 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-07T17:51:04.526000699" + "timestamp": "2024-05-08T14:18:30.16576661" } } \ No newline at end of file From 452a2864cf3d8289f37581d93ae98ebb72bc8ca5 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 8 May 2024 13:58:05 +0000 Subject: [PATCH 140/341] Template update for nf-core/tools version 2.14.0 --- .editorconfig | 6 +- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 10 +- .github/workflows/awstest.yml | 12 +- .github/workflows/ci.yml | 4 +- .github/workflows/download_pipeline.yml | 22 ++- .github/workflows/fix-linting.yml | 6 +- .github/workflows/linting.yml | 18 +- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 6 +- .nf-core.yml | 1 + .pre-commit-config.yaml | 3 + CHANGELOG.md | 2 +- README.md | 2 +- conf/base.config | 3 - conf/modules.config | 8 - conf/test.config | 2 +- conf/test_full.config | 2 +- docs/usage.md | 2 + modules.json | 4 +- modules/nf-core/fastqc/main.nf | 6 + nextflow.config | 178 +++++++++--------- nextflow_schema.json | 7 + pyproject.toml | 15 -- .../utils_nfcore_funcscan_pipeline/main.nf | 16 +- .../nf-core/utils_nfcore_pipeline/main.nf | 8 +- workflows/funcscan.nf | 46 +++-- 27 files changed, 222 insertions(+), 171 deletions(-) delete mode 100644 pyproject.toml diff --git a/.editorconfig b/.editorconfig index dd9ffa53..72dda289 100644 --- a/.editorconfig +++ b/.editorconfig @@ -28,10 +28,6 @@ indent_style = unset [/assets/email*] indent_size = unset -# ignore Readme -[README.md] -indent_style = unset - -# ignore python +# ignore python and markdown [*.{py,md}] indent_style = unset diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 25ea6e56..fa844526 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -18,7 +18,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/func - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/funcscan/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/funcscan _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). -- [ ] Ensure the test suite passes (`nf-test test main.nf.test -profile test,docker`). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 45e6f2a5..a373f370 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -8,12 +8,12 @@ on: types: [published] workflow_dispatch: jobs: - run-tower: + run-platform: name: Run AWS full tests if: github.repository == 'nf-core/funcscan' runs-on: ubuntu-latest steps: - - name: Launch workflow via tower + - name: Launch workflow via Seqera Platform uses: seqeralabs/action-tower-launch@v2 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) @@ -33,7 +33,7 @@ jobs: - uses: actions/upload-artifact@v4 with: - name: Tower debug log file + name: Seqera Platform debug log file path: | - tower_action_*.log - tower_action_*.json + seqera_platform_action_*.log + seqera_platform_action_*.json diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 622e6a3a..b3c01745 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -5,13 +5,13 @@ name: nf-core AWS test on: workflow_dispatch: jobs: - run-tower: + run-platform: name: Run AWS tests if: github.repository == 'nf-core/funcscan' runs-on: ubuntu-latest steps: - # Launch workflow using Tower CLI tool action - - name: Launch workflow via tower + # Launch workflow using Seqera Platform CLI tool action + - name: Launch workflow via Seqera Platform uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} @@ -27,7 +27,7 @@ jobs: - uses: actions/upload-artifact@v4 with: - name: Tower debug log file + name: Seqera Platform debug log file path: | - tower_action_*.log - tower_action_*.json + seqera_platform_action_*.log + seqera_platform_action_*.json diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index ad894cfd..8c6c7a00 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -28,10 +28,10 @@ jobs: - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@v2 with: version: "${{ matrix.NXF_VER }}" diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 08622fd5..2d20d644 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -14,6 +14,8 @@ on: pull_request: types: - opened + - edited + - synchronize branches: - master pull_request_target: @@ -28,11 +30,14 @@ jobs: runs-on: ubuntu-latest steps: - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@v2 - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - name: Disk space cleanup + uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 + + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: "3.11" + python-version: "3.12" architecture: "x64" - uses: eWaterCycle/setup-singularity@931d4e31109e875b13309ae1d07c70ca8fbc8537 # v7 with: @@ -65,8 +70,17 @@ jobs: - name: Inspect download run: tree ./${{ env.REPOTITLE_LOWERCASE }} - - name: Run the downloaded pipeline + - name: Run the downloaded pipeline (stub) + id: stub_run_pipeline + continue-on-error: true env: NXF_SINGULARITY_CACHEDIR: ./ NXF_SINGULARITY_HOME_MOUNT: true run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + - name: Run the downloaded pipeline (stub run not supported) + id: run_pipeline + if: ${{ job.steps.stub_run_pipeline.status == failure() }} + env: + NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_HOME_MOUNT: true + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -profile test,singularity --outdir ./results diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index 6461b590..f0aa68f2 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 with: token: ${{ secrets.nf_core_bot_auth_token }} @@ -32,9 +32,9 @@ jobs: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} # Install and run pre-commit - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: 3.11 + python-version: "3.12" - name: Install pre-commit run: pip install pre-commit diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 073e1876..a3fb2541 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,12 +14,12 @@ jobs: pre-commit: runs-on: ubuntu-latest steps: - - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - - name: Set up Python 3.11 - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - name: Set up Python 3.12 + uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: 3.11 + python-version: "3.12" cache: "pip" - name: Install pre-commit @@ -32,14 +32,14 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@v2 - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: "3.11" + python-version: "3.12" architecture: "x64" - name: Install dependencies @@ -60,7 +60,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 + uses: actions/upload-artifact@65462800fd760344b1a7b4382951275a0abb4808 # v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index b706875f..40acc23f 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@f6b0bace624032e30a85a8fd9c1a7f8f611f5737 # v3 + uses: dawidd6/action-download-artifact@09f2f74827fd3a8607589e5ad7f9398816f540fe # v3 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index d468aeaa..03ecfcf7 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -12,7 +12,7 @@ jobs: - name: get topics and convert to hashtags id: get_topics run: | - curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' >> $GITHUB_OUTPUT + echo "topics=$(curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ')" >> $GITHUB_OUTPUT - uses: rzr/fediverse-action@master with: @@ -25,13 +25,13 @@ jobs: Please see the changelog: ${{ github.event.release.html_url }} - ${{ steps.get_topics.outputs.GITHUB_OUTPUT }} #nfcore #openscience #nextflow #bioinformatics + ${{ steps.get_topics.outputs.topics }} #nfcore #openscience #nextflow #bioinformatics send-tweet: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: python-version: "3.10" - name: Install dependencies diff --git a/.nf-core.yml b/.nf-core.yml index 3805dc81..d6daa403 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1 +1,2 @@ repository_type: pipeline +nf_core_version: "2.14.0" diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index af57081f..4dc0f1dc 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -3,6 +3,9 @@ repos: rev: "v3.1.0" hooks: - id: prettier + additional_dependencies: + - prettier@3.2.5 + - repo: https://github.com/editorconfig-checker/editorconfig-checker.python rev: "2.7.3" hooks: diff --git a/CHANGELOG.md b/CHANGELOG.md index eecaf52d..4db4fc6a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.1.5dev - [date] +## v1.2.0dev - [date] Initial release of nf-core/funcscan, created with the [nf-core](https://nf-co.re/) template. diff --git a/README.md b/README.md index 0cacc441..3fd02539 100644 --- a/README.md +++ b/README.md @@ -13,7 +13,7 @@ [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) -[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/funcscan) +[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/funcscan) [![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23funcscan-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/funcscan)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core) diff --git a/conf/base.config b/conf/base.config index ee9bbc1e..66a643fa 100644 --- a/conf/base.config +++ b/conf/base.config @@ -59,7 +59,4 @@ process { errorStrategy = 'retry' maxRetries = 2 } - withName:CUSTOM_DUMPSOFTWAREVERSIONS { - cache = false - } } diff --git a/conf/modules.config b/conf/modules.config index e3ea8fa6..d203d2b6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -22,14 +22,6 @@ process { ext.args = '--quiet' } - withName: CUSTOM_DUMPSOFTWAREVERSIONS { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - pattern: '*_versions.yml' - ] - } - withName: 'MULTIQC' { ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ diff --git a/conf/test.config b/conf/test.config index cbe0df0c..4c23fd45 100644 --- a/conf/test.config +++ b/conf/test.config @@ -22,7 +22,7 @@ params { // Input data // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets // TODO nf-core: Give any required params for the test so that command line flags are not needed - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv' + input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv' // Genome references genome = 'R64-1-1' diff --git a/conf/test_full.config b/conf/test_full.config index e214b231..b919e3e2 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -17,7 +17,7 @@ params { // Input data for full size test // TODO nf-core: Specify the paths to your full test data ( on nf-core/test-datasets or directly in repositories, e.g. SRA) // TODO nf-core: Give any required params for the test so that command line flags are not needed - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_full_illumina_amplicon.csv' + input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_full_illumina_amplicon.csv' // Genome references genome = 'R64-1-1' diff --git a/docs/usage.md b/docs/usage.md index dfde8558..b4581b6d 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -156,6 +156,8 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof - A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) - `apptainer` - A generic configuration profile to be used with [Apptainer](https://apptainer.org/) +- `wave` + - A generic configuration profile to enable [Wave](https://seqera.io/wave/) containers. Use together with one of the above (requires Nextflow ` 24.03.0-edge` or later). - `conda` - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter, Charliecloud, or Apptainer. diff --git a/modules.json b/modules.json index 8272bf30..33e1e5c7 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "fastqc": { "branch": "master", - "git_sha": "f4ae1d942bd50c5c0b9bd2de1393ce38315ba57c", + "git_sha": "285a50500f9e02578d90b3ce6382ea3c30216acd", "installed_by": ["modules"] }, "multiqc": { @@ -26,7 +26,7 @@ }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", + "git_sha": "92de218a329bfc9a9033116eb5f65fd270e72ba3", "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf index 9e19a74c..d79f1c86 100644 --- a/modules/nf-core/fastqc/main.nf +++ b/modules/nf-core/fastqc/main.nf @@ -25,6 +25,11 @@ process FASTQC { def old_new_pairs = reads instanceof Path || reads.size() == 1 ? [[ reads, "${prefix}.${reads.extension}" ]] : reads.withIndex().collect { entry, index -> [ entry, "${prefix}_${index + 1}.${entry.extension}" ] } def rename_to = old_new_pairs*.join(' ').join(' ') def renamed_files = old_new_pairs.collect{ old_name, new_name -> new_name }.join(' ') + + def memory_in_mb = MemoryUnit.of("${task.memory}").toUnit('MB') + // FastQC memory value allowed range (100 - 10000) + def fastqc_memory = memory_in_mb > 10000 ? 10000 : (memory_in_mb < 100 ? 100 : memory_in_mb) + """ printf "%s %s\\n" $rename_to | while read old_name new_name; do [ -f "\${new_name}" ] || ln -s \$old_name \$new_name @@ -33,6 +38,7 @@ process FASTQC { fastqc \\ $args \\ --threads $task.cpus \\ + --memory $fastqc_memory \\ $renamed_files cat <<-END_VERSIONS > versions.yml diff --git a/nextflow.config b/nextflow.config index c265d4f2..d8b2fb67 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,7 +16,8 @@ params { genome = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false - fasta = null// MultiQC options + + // MultiQC options multiqc_config = null multiqc_title = null multiqc_logo = null @@ -24,15 +25,16 @@ params { multiqc_methods_description = null // Boilerplate options - outdir = null - publish_dir_mode = 'copy' - email = null - email_on_fail = null - plaintext_email = false - monochrome_logs = false - hook_url = null - help = false - version = false + outdir = null + publish_dir_mode = 'copy' + email = null + email_on_fail = null + plaintext_email = false + monochrome_logs = false + hook_url = null + help = false + version = false + pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' // Config options config_profile_name = null @@ -68,103 +70,109 @@ try { } // Load nf-core/funcscan custom profiles from different institutions. -// Warning: Uncomment only if a pipeline-specific institutional config already exists on nf-core/configs! -// try { -// includeConfig "${params.custom_config_base}/pipeline/funcscan.config" -// } catch (Exception e) { -// System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") -// } +try { + includeConfig "${params.custom_config_base}/pipeline/funcscan.config" +} catch (Exception e) { + System.err.println("WARNING: Could not load nf-core/config/funcscan profiles: ${params.custom_config_base}/pipeline/funcscan.config") +} profiles { debug { - dumpHashes = true - process.beforeScript = 'echo $HOSTNAME' - cleanup = false + dumpHashes = true + process.beforeScript = 'echo $HOSTNAME' + cleanup = false nextflow.enable.configProcessNamesValidation = true } conda { - conda.enabled = true - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - channels = ['conda-forge', 'bioconda', 'defaults'] - apptainer.enabled = false + conda.enabled = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + conda.channels = ['conda-forge', 'bioconda', 'defaults'] + apptainer.enabled = false } mamba { - conda.enabled = true - conda.useMamba = true - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + conda.enabled = true + conda.useMamba = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } docker { - docker.enabled = true - conda.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - docker.runOptions = '-u $(id -u):$(id -g)' + docker.enabled = true + conda.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + docker.runOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { - singularity.enabled = true - singularity.autoMounts = true - conda.enabled = false - docker.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + singularity.enabled = true + singularity.autoMounts = true + conda.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } podman { - podman.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + podman.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } shifter { - shifter.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + shifter.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } charliecloud { - charliecloud.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - apptainer.enabled = false + charliecloud.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + apptainer.enabled = false } apptainer { - apptainer.enabled = true - apptainer.autoMounts = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false + apptainer.enabled = true + apptainer.autoMounts = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + } + wave { + apptainer.ociAutoPull = true + singularity.ociAutoPull = true + wave.enabled = true + wave.freeze = true + wave.strategy = 'conda,container' } gitpod { - executor.name = 'local' - executor.cpus = 4 - executor.memory = 8.GB + executor.name = 'local' + executor.cpus = 4 + executor.memory = 8.GB } test { includeConfig 'conf/test.config' } test_full { includeConfig 'conf/test_full.config' } @@ -231,7 +239,7 @@ manifest { description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '1.1.5dev' + version = '1.2.0dev' doi = '' } diff --git a/nextflow_schema.json b/nextflow_schema.json index f145d2f1..7aab9ce6 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -265,6 +265,13 @@ "description": "Validation of parameters in lenient more.", "hidden": true, "help_text": "Allows string values that are parseable as numbers or booleans. For further information see [JSONSchema docs](https://github.com/everit-org/json-schema#lenient-mode)." + }, + "pipelines_testdata_base_path": { + "type": "string", + "fa_icon": "far fa-check-circle", + "description": "Base URL or local path to location of pipeline test dataset files", + "default": "https://raw.githubusercontent.com/nf-core/test-datasets/", + "hidden": true } } } diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index 56110621..00000000 --- a/pyproject.toml +++ /dev/null @@ -1,15 +0,0 @@ -# Config file for Python. Mostly used to configure linting of bin/*.py with Ruff. -# Should be kept the same as nf-core/tools to avoid fighting with template synchronisation. -[tool.ruff] -line-length = 120 -target-version = "py38" -cache-dir = "~/.cache/ruff" - -[tool.ruff.lint] -select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] - -[tool.ruff.lint.isort] -known-first-party = ["nf_core"] - -[tool.ruff.lint.per-file-ignores] -"__init__.py" = ["E402", "F401"] diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 29a4409f..5523e4c8 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -140,6 +140,10 @@ workflow PIPELINE_COMPLETION { imNotification(summary_params, hook_url) } } + + workflow.onError { + log.error "Pipeline failed. Please refer to troubleshooting docs: https://nf-co.re/docs/usage/troubleshooting" + } } /* @@ -230,8 +234,16 @@ def methodsDescriptionText(mqc_methods_yaml) { meta["manifest_map"] = workflow.manifest.toMap() // Pipeline DOI - meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" - meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " + if (meta.manifest_map.doi) { + // Using a loop to handle multiple DOIs + // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers + // Removing ` ` since the manifest.doi is a string and not a proper list + def temp_doi_ref = "" + String[] manifest_doi = meta.manifest_map.doi.tokenize(",") + for (String doi_ref: manifest_doi) temp_doi_ref += "(doi: ${doi_ref.replace("https://doi.org/", "").replace(" ", "")}), " + meta["doi_text"] = temp_doi_ref.substring(0, temp_doi_ref.length() - 2) + } else meta["doi_text"] = "" + meta["nodoi_text"] = meta.manifest_map.doi ? "" : "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " // Tool references meta["tool_citations"] = "" diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index a8b55d6f..14558c39 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -65,9 +65,15 @@ def checkProfileProvided(nextflow_cli_args) { // Citation string for pipeline // def workflowCitation() { + def temp_doi_ref = "" + String[] manifest_doi = workflow.manifest.doi.tokenize(",") + // Using a loop to handle multiple DOIs + // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers + // Removing ` ` since the manifest.doi is a string and not a proper list + for (String doi_ref: manifest_doi) temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + - " ${workflow.manifest.doi}\n\n" + + temp_doi_ref + "\n" + "* The nf-core framework\n" + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + "* Software dependencies\n" + diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 2a7c3fc5..7c478655 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -40,22 +40,44 @@ workflow FUNCSCAN { // Collate and save software versions // softwareVersionsToYAML(ch_versions) - .collectFile(storeDir: "${params.outdir}/pipeline_info", name: 'nf_core_pipeline_software_mqc_versions.yml', sort: true, newLine: true) - .set { ch_collated_versions } + .collectFile( + storeDir: "${params.outdir}/pipeline_info", + name: 'nf_core_pipeline_software_mqc_versions.yml', + sort: true, + newLine: true + ).set { ch_collated_versions } // // MODULE: MultiQC // - ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) - ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() - ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() - summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") - ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) - ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) - ch_methods_description = Channel.value(methodsDescriptionText(ch_multiqc_custom_methods_description)) - ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) - ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml', sort: false)) + ch_multiqc_config = Channel.fromPath( + "$projectDir/assets/multiqc_config.yml", checkIfExists: true) + ch_multiqc_custom_config = params.multiqc_config ? + Channel.fromPath(params.multiqc_config, checkIfExists: true) : + Channel.empty() + ch_multiqc_logo = params.multiqc_logo ? + Channel.fromPath(params.multiqc_logo, checkIfExists: true) : + Channel.empty() + + summary_params = paramsSummaryMap( + workflow, parameters_schema: "nextflow_schema.json") + ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) + + ch_multiqc_custom_methods_description = params.multiqc_methods_description ? + file(params.multiqc_methods_description, checkIfExists: true) : + file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) + ch_methods_description = Channel.value( + methodsDescriptionText(ch_multiqc_custom_methods_description)) + + ch_multiqc_files = ch_multiqc_files.mix( + ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) + ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) + ch_multiqc_files = ch_multiqc_files.mix( + ch_methods_description.collectFile( + name: 'methods_description_mqc.yaml', + sort: true + ) + ) MULTIQC ( ch_multiqc_files.collect(), From cbbc69553fb93ffb0273e621216d6eca496ed9f8 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 9 May 2024 11:42:03 +0000 Subject: [PATCH 141/341] Template update for nf-core/tools version 2.14.1 --- .github/workflows/linting.yml | 1 - .nf-core.yml | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index a3fb2541..1fcafe88 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -20,7 +20,6 @@ jobs: uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: python-version: "3.12" - cache: "pip" - name: Install pre-commit run: pip install pre-commit diff --git a/.nf-core.yml b/.nf-core.yml index d6daa403..e0b85a77 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,2 +1,2 @@ repository_type: pipeline -nf_core_version: "2.14.0" +nf_core_version: "2.14.1" From e93d1614c5af75b7d1da01968072b5f55331acde Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 May 2024 11:12:50 +0200 Subject: [PATCH 142/341] And everything else? --- .nf-test.log | 73 ++ .../meta/assets/adaptivecard.json | 67 ++ .../meta/assets/email_template.html | 53 ++ .../meta/assets/email_template.txt | 39 ++ .../assets/methods_description_template.yml | 28 + .../meta/assets/multiqc_config.yml | 22 + .../meta/assets/nf-core-funcscan_logo.png | Bin 0 -> 18194 bytes .../assets/nf-core-funcscan_logo_light.png | Bin 0 -> 74373 bytes .../meta/assets/samplesheet.csv | 3 + .../meta/assets/schema_input.json | 28 + .../meta/assets/sendmail_template.txt | 53 ++ .../meta/assets/slackreport.json | 34 + .../meta/bin/ampcombi_download.py | 78 +++ .../meta/bin/comBGC.py | 659 ++++++++++++++++++ .../meta/bin/merge_taxonomy.py | 231 ++++++ .../meta/assets/adaptivecard.json | 67 ++ .../meta/assets/email_template.html | 53 ++ .../meta/assets/email_template.txt | 39 ++ .../assets/methods_description_template.yml | 28 + .../meta/assets/multiqc_config.yml | 22 + 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.../meta/bin/comBGC.py | 659 ++++++++++++++++++ .../meta/bin/merge_taxonomy.py | 231 ++++++ .../meta/assets/adaptivecard.json | 67 ++ .../meta/assets/email_template.html | 53 ++ .../meta/assets/email_template.txt | 39 ++ .../assets/methods_description_template.yml | 28 + .../meta/assets/multiqc_config.yml | 22 + .../meta/assets/nf-core-funcscan_logo.png | Bin 0 -> 18194 bytes .../assets/nf-core-funcscan_logo_light.png | Bin 0 -> 74373 bytes .../meta/assets/samplesheet.csv | 3 + .../meta/assets/schema_input.json | 28 + .../meta/assets/sendmail_template.txt | 53 ++ .../meta/assets/slackreport.json | 34 + .../meta/bin/ampcombi_download.py | 78 +++ .../meta/bin/comBGC.py | 659 ++++++++++++++++++ .../meta/bin/merge_taxonomy.py | 231 ++++++ .../meta/assets/adaptivecard.json | 67 ++ .../meta/assets/email_template.html | 53 ++ .../meta/assets/email_template.txt | 39 ++ .../assets/methods_description_template.yml | 28 + .../meta/assets/multiqc_config.yml | 22 + 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.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/multiqc_config.yml create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/nf-core-funcscan_logo.png create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/nf-core-funcscan_logo_light.png create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/samplesheet.csv create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/schema_input.json create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/sendmail_template.txt create mode 100644 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/slackreport.json create mode 100755 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/ampcombi_download.py create mode 100755 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/comBGC.py create mode 100755 .nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/multiqc_config.yml create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/nf-core-funcscan_logo.png create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/nf-core-funcscan_logo_light.png create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/samplesheet.csv create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/schema_input.json create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/sendmail_template.txt create mode 100644 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/slackreport.json create mode 100755 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/ampcombi_download.py create mode 100755 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/comBGC.py create mode 100755 .nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/multiqc_config.yml create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/nf-core-funcscan_logo.png create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/nf-core-funcscan_logo_light.png create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/samplesheet.csv create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/schema_input.json create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/sendmail_template.txt create mode 100644 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/slackreport.json create mode 100755 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/ampcombi_download.py create mode 100755 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/comBGC.py create mode 100755 .nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/multiqc_config.yml create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/nf-core-funcscan_logo.png create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/nf-core-funcscan_logo_light.png create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/samplesheet.csv create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/schema_input.json create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/sendmail_template.txt create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/slackreport.json create mode 100755 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/ampcombi_download.py create mode 100755 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/comBGC.py create mode 100755 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv create mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json diff --git a/.nf-test.log b/.nf-test.log new file mode 100644 index 00000000..3c6807b1 --- /dev/null +++ b/.nf-test.log @@ -0,0 +1,73 @@ +May-15 08:33:12.976 [main] INFO com.askimed.nf.test.App - nf-test 0.8.4 +May-15 08:33:12.996 [main] INFO com.askimed.nf.test.App - Arguments: [test, --tag, test_nothing, --profile, test_nothing,singularity] +May-15 08:33:14.232 [main] INFO com.askimed.nf.test.App - Nextflow Version: 24.03.0 +May-15 08:33:14.235 [main] INFO com.askimed.nf.test.commands.RunTestsCommand - Load config from file /home/james/git/nf-core/funcscan/nf-test.config... +May-15 08:33:14.721 [main] INFO com.askimed.nf.test.commands.RunTestsCommand - Detected 5 test files. +May-15 08:33:15.209 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin' +May-15 08:33:15.211 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. +May-15 08:33:15.212 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets' +May-15 08:33:15.215 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... +May-15 08:33:15.320 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin' +May-15 08:33:15.322 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. +May-15 08:33:15.322 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets' +May-15 08:33:15.325 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... +May-15 08:33:15.398 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin' +May-15 08:33:15.399 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. +May-15 08:33:15.399 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets' +May-15 08:33:15.401 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... +May-15 08:33:15.470 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin' +May-15 08:33:15.471 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. +May-15 08:33:15.471 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets' +May-15 08:33:15.473 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... +May-15 08:33:15.544 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin' +May-15 08:33:15.545 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. +May-15 08:33:15.545 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets' +May-15 08:33:15.547 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... +May-15 08:33:15.549 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Started test plan +May-15 08:33:15.549 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Running testsuite 'Test pipeline: NFCORE_FUNCSCAN' from file '/home/james/git/nf-core/funcscan/tests/test_nothing.nf.test'. +May-15 08:33:15.550 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Run test 'c942120d: test_nothing_profile'. type: com.askimed.nf.test.lang.pipeline.PipelineTest +May-15 08:33:28.876 [main] DEBUG com.askimed.nf.test.lang.extensions.SnapshotFile - Load snapshots from file '/home/james/git/nf-core/funcscan/tests/test_nothing.nf.test.snap' +May-15 08:33:28.903 [main] DEBUG com.askimed.nf.test.lang.extensions.Snapshot - Snapshots 'test_nothing_profile' do not match. +May-15 08:33:28.919 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Test 'c942120d: test_nothing_profile' finished. status: FAILED +org.codehaus.groovy.runtime.powerassert.PowerAssertionError: 4 of 4 assertions failed + at com.askimed.nf.test.lang.extensions.GlobalMethods.assertAll(GlobalMethods.java:48) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) + at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) + at java.base/java.lang.reflect.Method.invoke(Method.java:568) + at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:107) + at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:323) + at org.codehaus.groovy.runtime.callsite.StaticMetaMethodSite.invoke(StaticMetaMethodSite.java:44) + at org.codehaus.groovy.runtime.callsite.StaticMetaMethodSite.callStatic(StaticMetaMethodSite.java:100) + at org.codehaus.groovy.runtime.callsite.CallSiteArray.defaultCallStatic(CallSiteArray.java:55) + at org.codehaus.groovy.runtime.callsite.AbstractCallSite.callStatic(AbstractCallSite.java:217) + at org.codehaus.groovy.runtime.callsite.AbstractCallSite.callStatic(AbstractCallSite.java:258) + at test_nothing_nf$_run_closure1$_closure2$_closure4.doCall(test_nothing.nf.test:18) + at test_nothing_nf$_run_closure1$_closure2$_closure4.doCall(test_nothing.nf.test) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) + at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) + at java.base/java.lang.reflect.Method.invoke(Method.java:568) + at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:107) + at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:323) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:274) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1030) + at groovy.lang.Closure.call(Closure.java:427) + at groovy.lang.Closure.call(Closure.java:406) + at com.askimed.nf.test.lang.TestCode.execute(TestCode.java:16) + at com.askimed.nf.test.lang.pipeline.PipelineTest.execute(PipelineTest.java:135) + at com.askimed.nf.test.core.TestExecutionEngine.execute(TestExecutionEngine.java:214) + at com.askimed.nf.test.commands.RunTestsCommand.execute(RunTestsCommand.java:184) + at com.askimed.nf.test.commands.AbstractCommand.call(AbstractCommand.java:43) + at com.askimed.nf.test.commands.AbstractCommand.call(AbstractCommand.java:18) + at picocli.CommandLine.executeUserObject(CommandLine.java:1953) + at picocli.CommandLine.access$1300(CommandLine.java:145) + at picocli.CommandLine$RunLast.executeUserObjectOfLastSubcommandWithSameParent(CommandLine.java:2352) + at picocli.CommandLine$RunLast.handle(CommandLine.java:2346) + at picocli.CommandLine$RunLast.handle(CommandLine.java:2311) + at picocli.CommandLine$AbstractParseResultHandler.execute(CommandLine.java:2179) + at picocli.CommandLine.execute(CommandLine.java:2078) + at com.askimed.nf.test.App.run(App.java:44) + at com.askimed.nf.test.App.main(App.java:51) +May-15 08:33:28.933 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Testsuite 'Test pipeline: NFCORE_FUNCSCAN' finished. snapshot file: true, skipped tests: false, failed tests: true +May-15 08:33:28.934 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Executed 1 tests. 1 tests failed. Done! diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/adaptivecard.json b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/adaptivecard.json new file mode 100644 index 00000000..123acaa9 --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/adaptivecard.json @@ -0,0 +1,67 @@ +{ + "type": "message", + "attachments": [ + { + "contentType": "application/vnd.microsoft.card.adaptive", + "contentUrl": null, + "content": { + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "msteams": { + "width": "Full" + }, + "type": "AdaptiveCard", + "version": "1.2", + "body": [ + { + "type": "TextBlock", + "size": "Large", + "weight": "Bolder", + "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", + "text": "nf-core/funcscan v${version} - ${runName}", + "wrap": true + }, + { + "type": "TextBlock", + "spacing": "None", + "text": "Completed at ${dateComplete} (duration: ${duration})", + "isSubtle": true, + "wrap": true + }, + { + "type": "TextBlock", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", + "wrap": true + }, + { + "type": "TextBlock", + "text": "The command used to launch the workflow was as follows:", + "wrap": true + }, + { + "type": "TextBlock", + "text": "${commandLine}", + "isSubtle": true, + "wrap": true + } + ], + "actions": [ + { + "type": "Action.ShowCard", + "title": "Pipeline Configuration", + "card": { + "type": "AdaptiveCard", + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "body": [ + { + "type": "FactSet", + "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> + ] + } + ] + } + } + ] + } + } + ] +} diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.html b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.html new file mode 100644 index 00000000..062c157e --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.html @@ -0,0 +1,53 @@ + + + + + + + + nf-core/funcscan Pipeline Report + + +
    + + + +

    nf-core/funcscan ${version}

    +

    Run Name: $runName

    + +<% if (!success){ + out << """ +
    +

    nf-core/funcscan execution completed unsuccessfully!

    +

    The exit status of the task that caused the workflow execution to fail was: $exitStatus.

    +

    The full error message was:

    + 
    ${errorReport}
    +
    + """ +} else { + out << """ +
    + nf-core/funcscan execution completed successfully! +
    + """ +} +%> + +

    The workflow was completed at $dateComplete (duration: $duration)

    +

    The command used to launch the workflow was as follows:

    +
    $commandLine
    + +

    Pipeline Configuration:

    +
    • Process Name \\", - " \\ Software Version
    CUSTOM_DUMPSOFTWAREVERSIONSpython3.11.7
    yaml5.4.1
    TOOL1tool10.11.9
    TOOL2tool21.9
    WorkflowNextflow
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    + + <% out << summary.collect{ k,v -> "" }.join("\n") %> + +
    $k
    $v
    + +

    nf-core/funcscan

    +

    https://github.com/nf-core/funcscan

    + + + + + diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.txt b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.txt new file mode 100644 index 00000000..5c9bd9d5 --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.txt @@ -0,0 +1,39 @@ +---------------------------------------------------- + ,--./,-. + ___ __ __ __ ___ /,-._.--~\\ + |\\ | |__ __ / ` / \\ |__) |__ } { + | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, + `._,._,' + nf-core/funcscan ${version} +---------------------------------------------------- +Run Name: $runName + +<% if (success){ + out << "## nf-core/funcscan execution completed successfully! ##" +} else { + out << """#################################################### +## nf-core/funcscan execution completed unsuccessfully! ## +#################################################### +The exit status of the task that caused the workflow execution to fail was: $exitStatus. +The full error message was: + +${errorReport} +""" +} %> + + +The workflow was completed at $dateComplete (duration: $duration) + +The command used to launch the workflow was as follows: + + $commandLine + + + +Pipeline Configuration: +----------------------- +<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> + +-- +nf-core/funcscan +https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/methods_description_template.yml b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/methods_description_template.yml new file mode 100644 index 00000000..87a39964 --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/methods_description_template.yml @@ -0,0 +1,28 @@ +id: "nf-core-funcscan-methods-description" +description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." +section_name: "nf-core/funcscan Methods Description" +section_href: "https://github.com/nf-core/funcscan" +plot_type: "html" +## Inject any metadata in the Nextflow '${workflow}' object +data: | +

    Methods

    +

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    +

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    + 
    ${workflow.commandLine}
    +

    ${tool_citations}

    +

    References

    +
      +
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • +
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • +
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • +
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • + ${tool_bibliography} +
    +
    +
    Notes:
    +
      + ${nodoi_text} +
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • +
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • +
    +
    diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/multiqc_config.yml b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/multiqc_config.yml new file mode 100644 index 00000000..efe5277c --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/multiqc_config.yml @@ -0,0 +1,22 @@ +report_comment: > + This report has been generated by the nf-core/funcscan + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + "nf-core-funcscan-methods-description": + order: -1000 + software_versions: + order: -1001 + "nf-core-funcscan-summary": + order: -1002 + +export_plots: true + +disable_version_detection: true + +custom_logo: "nf-core-funcscan_logo_flat_light.png" +custom_logo_url: https://nf-co.re/funcscan +custom_logo_title: "nf-core/funcscan" + +## Tool specific configuration +prokka_fn_snames: True diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/nf-core-funcscan_logo.png b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/nf-core-funcscan_logo.png new file mode 100644 index 0000000000000000000000000000000000000000..9c8fb0401e3c5417e028dce2f309a10edaf7c27e GIT binary patch literal 18194 zcmXwB1zc21+h3%+yF(D^URpvyLQs)z1f;u{ZX_&18c~$)?nXMKo28NN{${W5=TE&} z;Ka_Ed7gjGiBx}~fQvBIoYwne=r>tbzC42ybi=4 zq<9WIY6ye@@?2gzadSjl&VYb5 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b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/slackreport.json new file mode 100644 index 00000000..b2459e0b --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/slackreport.json @@ -0,0 +1,34 @@ +{ + "attachments": [ + { + "fallback": "Plain-text summary of the attachment.", + "color": "<% if (success) { %>good<% } else { %>danger<%} %>", + "author_name": "nf-core/funcscan ${version} - ${runName}", + "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", + "fields": [ + { + "title": "Command used to launch the workflow", + "value": "```${commandLine}```", + "short": false + } + <% + if (!success) { %> + , + { + "title": "Full error message", + "value": "```${errorReport}```", + "short": false + }, + { + "title": "Pipeline configuration", + "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? 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IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" + +tool_version = "0.6.1" +welcome = """\ + ........................ + * comBGC v.{version} * + ........................ + This tool aggregates the results of BGC prediction tools: + antiSMASH, deepBGC, and GECCO + For detailed usage documentation please refer + to https://nf-co.re/funcscan + .........................................................""".format( + version=tool_version +) + +# Initialize parser +parser = argparse.ArgumentParser( + prog="comBGC", + formatter_class=argparse.RawTextHelpFormatter, + description=(welcome), + add_help=True, +) + +# Input options +parser.add_argument( + "-i", + "--input", + metavar="PATH(s)", + dest="input", + nargs="*", + help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO +these can be: +- antiSMASH: .gbk and (optional) knownclusterblast/ directory +- DeepBGC: .bgc.tsv +- GECCO: .clusters.tsv +Note: Please provide files from a single sample only. If you would like to +summarize multiple samples, please see the --antismash_multiple_samples flag.""", +) +parser.add_argument( + "-o", + "--outdir", + metavar="PATH", + dest="outdir", + nargs="?", + help="directory for comBGC output. Default: current directory", + type=str, + default=".", +) +parser.add_argument( + "-a", + "--antismash_multiple_samples", + metavar="PATH", + dest="antismash_multiple_samples", + nargs="?", + help="""directory of antiSMASH output. Should contain subfolders (one per +sample). Can only be used if --input is not specified.""", + type=str, +) +parser.add_argument( + "-vv", "--verbose", help="increase output verbosity", action="store_true" +) +parser.add_argument( + "-v", "--version", help="show version number and exit", action="store_true" +) + +# Get command line arguments +args = parser.parse_args() + +# Assign input arguments to variables +input = args.input +dir_antismash = args.antismash_multiple_samples +outdir = args.outdir +verbose = args.verbose +version = args.version + +if version: + exit("comBGC {version}".format(version=tool_version)) + +input_antismash = [] +input_deepbgc = [] +input_gecco = [] + +# Assign input files to respective tools +if input: + for path in input: + if path.endswith(".gbk"): + with open(path) as infile: + for line in infile: + if re.search("##GECCO-Data-START##", line): + input_gecco.append(path) + break + elif re.search("##antiSMASH-Data-START##", line): + input_antismash.append(path) + break + elif path.endswith("bgc.tsv"): + input_deepbgc = path + elif path.endswith("clusters.tsv"): + input_gecco.append(path) + elif path.endswith("knownclusterblast/"): + input_antismash.append(path) + +if input and dir_antismash: + exit( + "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." + ) + +# Make sure that at least one input argument is given +if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): + exit( + "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" + ) + +######################## +# ANTISMASH FUNCTIONS +######################## + + +def prepare_multisample_input_antismash(antismash_dir): + """ + Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) + """ + sample_paths = [] + for root, subdirs, files in os.walk(antismash_dir): + antismash_file = "/".join([root, "index.html"]) + if os.path.exists(antismash_file): + sample = root.split("/")[-1] + gbk_path = "/".join([root, sample]) + ".gbk" + kkb_path = "/".join([root, "knownclusterblast"]) + if os.path.exists(kkb_path): + sample_paths.append([gbk_path, kkb_path]) + else: + sample_paths.append([gbk_path]) + return sample_paths + + +def parse_knownclusterblast(kcb_file_path): + """ + Extract MIBiG IDs from knownclusterblast TXT file. + """ + + with open(kcb_file_path) as kcb_file: + hits = 0 + MIBiG_IDs = [] + + for line in kcb_file: + if line == "Significant hits: \n" and not hits: + hits = 1 # Indicating that the following lines contain relevant information + elif line == "\n" and hits: + break + elif line != "Significant hits: \n" and hits: + MIBiG_ID = re.search("(BGC\d+)", line).group(1) + MIBiG_IDs.append(MIBiG_ID) + return MIBiG_IDs + + +def antismash_workflow(antismash_paths): + """ + Create data frame with aggregated antiSMASH output: + - Open summary GBK and grab relevant information. + - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. + - Return data frame with aggregated info. + """ + + antismash_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + antismash_out = pd.DataFrame(columns=antismash_sum_cols) + + CDS_ID = [] + CDS_count = 0 + + # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) + kcb_path = [] + for path in antismash_paths: + if re.search("knownclusterblast", path): + kcb_path = re.search(".*knownclusterblast.*", path).group() + else: + gbk_path = path + + kcb_files = [] + if kcb_path: + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] + + # Aggregate information + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name + if verbose: + print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") + + with open(gbk_path) as gbk: + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case + # Initiate variables per contig + cluster_num = 1 + antismash_out_line = {} + Contig_ID = record.id + Product_class = "" + BGC_complete = "" + BGC_start = "" + BGC_end = "" + BGC_length = "" + PFAM_domains = [] + MIBiG_ID = "NA" + + for feature in record.features: + # Extract relevant infos from the first protocluster feature from the contig record + if feature.type == "protocluster": + if ( + antismash_out_line + ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { # Create dictionary of BGC info + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + antismash_out_line = {} + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + # Extract all the BGC info + Product_class = feature.qualifiers["product"] + for i in range(len(Product_class)): + Product_class[i] = ( + Product_class[i][0].upper() + Product_class[i][1:] + ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide + + if feature.qualifiers["contig_edge"] == ["True"]: + BGC_complete = "No" + elif feature.qualifiers["contig_edge"] == ["False"]: + BGC_complete = "Yes" + + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position + BGC_end = feature.location.end + BGC_length = feature.location.end - feature.location.start + 1 + + # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs + if kcb_files: + print(kcb_files) + kcb_file = "{}_c{}.txt".format( + record.id, str(cluster_num) + ) # Check if this filename is among the knownclusterblast files + if kcb_file in kcb_files: + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) + if MIBiG_IDs != "": + MIBiG_ID = MIBiG_IDs + cluster_num += 1 + + # Count functional CDSs (no pseudogenes) and get the PFAM annotation + elif ( + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" + ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region + if "locus_tag" in feature.qualifiers: + CDS_ID.append(feature.qualifiers["locus_tag"][0]) + CDS_count += 1 + if "sec_met_domain" in feature.qualifiers.keys(): + for PFAM_domain in feature.qualifiers["sec_met_domain"]: + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) + PFAM_domains.append(PFAM_domain_name) + + # Create dictionary of BGC info + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + + if BGC_start != "": # Only keep records with BGCs + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + if verbose: + print("Done.") + return antismash_out + + +######################## +# DEEPBGC FUNCTIONS +######################## + + +def deepbgc_workflow(deepbgc_path): + """ + Create data frame with aggregated deepBGC output. + """ + + if verbose: + print("\nParsing deepBGC file\n... ", end="") + + # Prepare input and output columns + deepbgc_map_dict = { + "sequence_id": "Contig_ID", + "nucl_start": "BGC_start", + "nucl_end": "BGC_end", + "nucl_length": "BGC_length", + "num_proteins": "CDS_count", + "deepbgc_score": "BGC_probability", + "product_class": "Product_class", + "protein_ids": "CDS_ID", + "pfam_ids": "PFAM_domains", + } + deepbgc_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + deepbgc_unused_cols = [ + "detector_version", + "detector_label", + "bgc_candidate_id", + "num_domains", + "num_bio_domains", + "product_activity", + "antibacterial", + "cytotoxic", + "inhibitor", + "antifungal", + "Alkaloid", + "NRP", + "Other", + "Polyketide", + "RiPP", + "Saccharide", + "Terpene", + "bio_pfam_ids", + ] + + # Grab deepBGC sample ID + sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] + + # Initiate dataframe + deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) + + # Add relevant deepBGC output columns per BGC + deepbgc_df = ( + pd.read_csv(deepbgc_path, sep="\t") + .drop(deepbgc_unused_cols, axis=1) + .rename(columns=deepbgc_map_dict) + ) + deepbgc_df["Sample_ID"] = sample + deepbgc_df["Prediction_tool"] = "deepBGC" + deepbgc_df["BGC_complete"] = "NA" + deepbgc_df["MIBiG_ID"] = "NA" + deepbgc_df["InterPro_ID"] = "NA" + + # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names + deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) + + # Return data frame with ordered columns + deepbgc_out = deepbgc_out[deepbgc_sum_cols] + if verbose: + print("Done.") + return deepbgc_out + + +######################## +# GECCO FUNCTIONS +######################## + + +def getInterProID(gbk_path): + """ + Retrieve InterPro IDs from GECCO GBK file. + """ + + with open(gbk_path) as gbk: + ip_ids = [] + id_pattern = 'InterPro\:(.*)"' + + for line in gbk: + if line.find("InterPro:") != -1: + new_id = re.search(id_pattern, line).group(1) + ip_ids.append(new_id) + ipids_str = ";".join(map(str, ip_ids)) + return ipids_str + + +def gecco_workflow(gecco_paths): + """ + Create data frame with aggregated GECCO output. + """ + + if verbose: + print("\nParsing GECCO files\n... ", end="") + + # GECCO output columns that can be mapped (comBGC:GECCO) + map_dict = { + "sequence_id": "Contig_ID", + "bgc_id": "cluster_id", + "type": "Product_class", + "average_p": "BGC_probability", + "start": "BGC_start", + "end": "BGC_end", + "domains": "PFAM_domains", + "proteins": "CDS_ID", + } + summary_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + unused_cols = [ + "max_p", + "alkaloid_probability", + "polyketide_probability", + "ripp_probability", + "saccharide_probability", + "terpene_probability", + "nrp_probability", + ] + + tsv_path = "" + gbk_paths = [] + + for path in gecco_paths: + if path.endswith(".tsv"): + tsv_path = path + else: + gbk_paths.append(path) + + # Initiate dataframe + gecco_out = pd.DataFrame(columns=summary_cols) + + # Add sample information + sample = tsv_path.split("/")[-1].split(".")[0] + gecco_df = ( + pd.read_csv(tsv_path, sep="\t") + .drop(unused_cols, axis=1) + .rename(columns=map_dict) + ) + + # Fill columns (1 row per BGC) + gecco_df["Sample_ID"] = sample + gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] + gecco_df["CDS_count"] = [ + len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) + ] # Number of contigs in 'Annotation_ID' + gecco_df["Prediction_tool"] = "GECCO" + + # Add column 'InterPro_ID' + for gbk_path in gbk_paths: + bgc_id = gbk_path.split("/")[-1][0:-4] + gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( + gbk_path + ) + + # Add empty columns with no output from GECCO + gecco_df["BGC_complete"] = "NA" + gecco_df["MIBiG_ID"] = "NA" + gecco_out = pd.concat([gecco_out, gecco_df]) + + # Fill all empty cells with NA + for row in range(len(gecco_df["PFAM_domains"])): + if gecco_out["PFAM_domains"].isnull().values[row]: + gecco_out.loc[row, "PFAM_domains"] = "NA" + + # Return data frame with ordered columns + gecco_out = gecco_out[summary_cols] + + if verbose: + print("Done.") + + return gecco_out + + +######################## +# MAIN +######################## + +if __name__ == "__main__": + if input_antismash: + tools = { + "antiSMASH": input_antismash, + "deepBGC": input_deepbgc, + "GECCO": input_gecco, + } + elif dir_antismash: + tools = {"antiSMASH": dir_antismash} + else: + tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} + + tools_provided = {} + + for tool in tools.keys(): + if tools[tool]: + tools_provided[tool] = tools[tool] + + if verbose: + print(welcome) + print("\nYou provided input for: " + ", ".join(tools_provided.keys())) + + # Aggregate BGC information into data frame + summary_antismash = pd.DataFrame() + summary_deepbgc = pd.DataFrame() + summary_gecco = pd.DataFrame() + + for tool in tools_provided.keys(): + if tool == "antiSMASH": + if dir_antismash: + antismash_paths = prepare_multisample_input_antismash(dir_antismash) + for input_antismash in antismash_paths: + summary_antismash_temp = antismash_workflow(input_antismash) + summary_antismash = pd.concat( + [summary_antismash, summary_antismash_temp] + ) + else: + summary_antismash = antismash_workflow(input_antismash) + elif tool == "deepBGC": + summary_deepbgc = deepbgc_workflow(input_deepbgc) + elif tool == "GECCO": + summary_gecco = gecco_workflow(input_gecco) + + # Summarize and sort data frame + summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) + summary_all.sort_values( + by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], + axis=0, + inplace=True, + ) + + # Rearrange and rename the columns in the summary df + summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] + summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) + + # Write results to TSV + if not os.path.exists(outdir): + os.makedirs(outdir) + summary_all.to_csv( + os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False + ) + print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py new file mode 100755 index 00000000..14ea73a1 --- /dev/null +++ b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py @@ -0,0 +1,231 @@ +#!/usr/bin/env python3 + +# Written by Anan Ibrahim and released under the MIT license. +# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. +# Date: March 2024 +# Version: 0.1.0 + +# Required modules +import sys +import os +import pandas as pd +import numpy as np +import argparse + +tool_version = "0.1.0" +######################################### +# TOP LEVEL: AMPCOMBI +######################################### +parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, + usage='%(prog)s [options]', + description=('''\ + ............................................................................. + *merge_taxonomy* + ............................................................................. + This script merges all three funcscan workflows with + MMseqs2 taxonomy results. This is done in three submodules that can be + activated seperately. + .............................................................................'''), + epilog='''Thank you for running taxonomy_merge!''', + add_help=True) +parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) + +######################################### +# SUBPARSERS +######################################### +subparsers = parser.add_subparsers(required=True) + +######################################### +# SUBPARSER: AMPCOMBI +######################################### +ampcombi_parser = subparsers.add_parser('ampcombi_taxa') + +ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='ampcombi_complete_summary.csv') +ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: COMBGC +######################################### +combgc_parser = subparsers.add_parser('combgc_taxa') + +combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='combgc_complete_summary.csv') +combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: HAMRONIZATION +######################################### +hamronization_parser = subparsers.add_parser('hamronization_taxa') + +hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='hamronization_complete_summary.csv') +hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# TAXONOMY +######################################### +def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + # remove the lineage column + mmseqs2_df.drop('lineage', axis=1, inplace=True) + mmseqs2_df['mmseqs_lineage_contig'].unique() + # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** + for i, row in mmseqs2_df.iterrows(): + lineage = str(row['mmseqs_lineage_contig']) + if 'Eukaryota' in lineage or 'root' in lineage: + mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan + # insert the sample name in the first column according to the file basename + file_basename = os.path.basename(mmseqs_taxonomy) + filename = os.path.splitext(file_basename)[0] + mmseqs2_df.insert(0, 'sample_id', filename) + return mmseqs2_df + +######################################### +# FUNCTION: AMPCOMBI +######################################### +def ampcombi_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + ampcombi = args.amp + taxa_list = args.taxa1 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: COMBGC +######################################### +def combgc_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + combgc = args.bgc + taxa_list = args.taxa2 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(combgc, sep='\t') + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: HAMRONIZATION +######################################### +def hamronization_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + hamronization = args.arg + taxa_list = args.taxa3 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(hamronization, sep='\t') + # rename the columns + tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) + # reorder the columns + new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] + tool_df = tool_df.reindex(columns=new_order) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# SUBPARSERS: DEFAULT +######################################### +ampcombi_parser.set_defaults(func=ampcombi_taxa) +combgc_parser.set_defaults(func=combgc_taxa) +hamronization_parser.set_defaults(func=hamronization_taxa) + +if __name__ == '__main__': + args = parser.parse_args() + args.func(args) # call the default function diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json new file mode 100644 index 00000000..123acaa9 --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json @@ -0,0 +1,67 @@ +{ + "type": "message", + "attachments": [ + { + "contentType": "application/vnd.microsoft.card.adaptive", + "contentUrl": null, + "content": { + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "msteams": { + "width": "Full" + }, + "type": "AdaptiveCard", + "version": "1.2", + "body": [ + { + "type": "TextBlock", + "size": "Large", + "weight": "Bolder", + "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", + "text": "nf-core/funcscan v${version} - ${runName}", + "wrap": true + }, + { + "type": "TextBlock", + "spacing": "None", + "text": "Completed at ${dateComplete} (duration: ${duration})", + "isSubtle": true, + "wrap": true + }, + { + "type": "TextBlock", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", + "wrap": true + }, + { + "type": "TextBlock", + "text": "The command used to launch the workflow was as follows:", + "wrap": true + }, + { + "type": "TextBlock", + "text": "${commandLine}", + "isSubtle": true, + "wrap": true + } + ], + "actions": [ + { + "type": "Action.ShowCard", + "title": "Pipeline Configuration", + "card": { + "type": "AdaptiveCard", + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "body": [ + { + "type": "FactSet", + "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> + ] + } + ] + } + } + ] + } + } + ] +} diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html new file mode 100644 index 00000000..062c157e --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html @@ -0,0 +1,53 @@ + + + + + + + + nf-core/funcscan Pipeline Report + + +

     + + + diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt new file mode 100644 index 00000000..5c9bd9d5 --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt @@ -0,0 +1,39 @@ +---------------------------------------------------- + ,--./,-. + ___ __ __ __ ___ /,-._.--~\\ + |\\ | |__ __ / ` / \\ |__) |__ } { + | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, + `._,._,' + nf-core/funcscan ${version} +---------------------------------------------------- +Run Name: $runName + +<% if (success){ + out << "## nf-core/funcscan execution completed successfully! ##" +} else { + out << """#################################################### +## nf-core/funcscan execution completed unsuccessfully! ## +#################################################### +The exit status of the task that caused the workflow execution to fail was: $exitStatus. +The full error message was: + +${errorReport} +""" +} %> + + +The workflow was completed at $dateComplete (duration: $duration) + +The command used to launch the workflow was as follows: + + $commandLine + + + +Pipeline Configuration: +----------------------- +<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> + +-- +nf-core/funcscan +https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml new file mode 100644 index 00000000..87a39964 --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml @@ -0,0 +1,28 @@ +id: "nf-core-funcscan-methods-description" +description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." +section_name: "nf-core/funcscan Methods Description" +section_href: "https://github.com/nf-core/funcscan" +plot_type: "html" +## Inject any metadata in the Nextflow '${workflow}' object +data: | +

    Methods

    +

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    +

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    + 
    ${workflow.commandLine}
    +

    ${tool_citations}

    +

    References

    +
      +
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • +
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • +
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • +
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • + ${tool_bibliography} +
    +
    +
    Notes:
    +
      + ${nodoi_text} +
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • +
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • +
    +
    diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/multiqc_config.yml b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/multiqc_config.yml new file mode 100644 index 00000000..efe5277c --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/multiqc_config.yml @@ -0,0 +1,22 @@ +report_comment: > + This report has been generated by the nf-core/funcscan + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + "nf-core-funcscan-methods-description": + order: -1000 + software_versions: + order: -1001 + "nf-core-funcscan-summary": + order: -1002 + +export_plots: true + +disable_version_detection: true + +custom_logo: "nf-core-funcscan_logo_flat_light.png" +custom_logo_url: https://nf-co.re/funcscan +custom_logo_title: "nf-core/funcscan" + +## Tool specific configuration +prokka_fn_snames: True diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/nf-core-funcscan_logo.png b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/nf-core-funcscan_logo.png new file mode 100644 index 0000000000000000000000000000000000000000..9c8fb0401e3c5417e028dce2f309a10edaf7c27e GIT binary patch literal 18194 zcmXwB1zc21+h3%+yF(D^URpvyLQs)z1f;u{ZX_&18c~$)?nXMKo28NN{${W5=TE&} z;Ka_Ed7gjGiBx}~fQvBIoYwne=r>tbzC42ybi=4 zq<9WIY6ye@@?2gzadSjl&VYb5 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b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/slackreport.json new file mode 100644 index 00000000..b2459e0b --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/slackreport.json @@ -0,0 +1,34 @@ +{ + "attachments": [ + { + "fallback": "Plain-text summary of the attachment.", + "color": "<% if (success) { %>good<% } else { %>danger<%} %>", + "author_name": "nf-core/funcscan ${version} - ${runName}", + "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", + "fields": [ + { + "title": "Command used to launch the workflow", + "value": "```${commandLine}```", + "short": false + } + <% + if (!success) { %> + , + { + "title": "Full error message", + "value": "```${errorReport}```", + "short": false + }, + { + "title": "Pipeline configuration", + "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? 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IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" + +tool_version = "0.6.1" +welcome = """\ + ........................ + * comBGC v.{version} * + ........................ + This tool aggregates the results of BGC prediction tools: + antiSMASH, deepBGC, and GECCO + For detailed usage documentation please refer + to https://nf-co.re/funcscan + .........................................................""".format( + version=tool_version +) + +# Initialize parser +parser = argparse.ArgumentParser( + prog="comBGC", + formatter_class=argparse.RawTextHelpFormatter, + description=(welcome), + add_help=True, +) + +# Input options +parser.add_argument( + "-i", + "--input", + metavar="PATH(s)", + dest="input", + nargs="*", + help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO +these can be: +- antiSMASH: .gbk and (optional) knownclusterblast/ directory +- DeepBGC: .bgc.tsv +- GECCO: .clusters.tsv +Note: Please provide files from a single sample only. If you would like to +summarize multiple samples, please see the --antismash_multiple_samples flag.""", +) +parser.add_argument( + "-o", + "--outdir", + metavar="PATH", + dest="outdir", + nargs="?", + help="directory for comBGC output. Default: current directory", + type=str, + default=".", +) +parser.add_argument( + "-a", + "--antismash_multiple_samples", + metavar="PATH", + dest="antismash_multiple_samples", + nargs="?", + help="""directory of antiSMASH output. Should contain subfolders (one per +sample). Can only be used if --input is not specified.""", + type=str, +) +parser.add_argument( + "-vv", "--verbose", help="increase output verbosity", action="store_true" +) +parser.add_argument( + "-v", "--version", help="show version number and exit", action="store_true" +) + +# Get command line arguments +args = parser.parse_args() + +# Assign input arguments to variables +input = args.input +dir_antismash = args.antismash_multiple_samples +outdir = args.outdir +verbose = args.verbose +version = args.version + +if version: + exit("comBGC {version}".format(version=tool_version)) + +input_antismash = [] +input_deepbgc = [] +input_gecco = [] + +# Assign input files to respective tools +if input: + for path in input: + if path.endswith(".gbk"): + with open(path) as infile: + for line in infile: + if re.search("##GECCO-Data-START##", line): + input_gecco.append(path) + break + elif re.search("##antiSMASH-Data-START##", line): + input_antismash.append(path) + break + elif path.endswith("bgc.tsv"): + input_deepbgc = path + elif path.endswith("clusters.tsv"): + input_gecco.append(path) + elif path.endswith("knownclusterblast/"): + input_antismash.append(path) + +if input and dir_antismash: + exit( + "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." + ) + +# Make sure that at least one input argument is given +if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): + exit( + "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" + ) + +######################## +# ANTISMASH FUNCTIONS +######################## + + +def prepare_multisample_input_antismash(antismash_dir): + """ + Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) + """ + sample_paths = [] + for root, subdirs, files in os.walk(antismash_dir): + antismash_file = "/".join([root, "index.html"]) + if os.path.exists(antismash_file): + sample = root.split("/")[-1] + gbk_path = "/".join([root, sample]) + ".gbk" + kkb_path = "/".join([root, "knownclusterblast"]) + if os.path.exists(kkb_path): + sample_paths.append([gbk_path, kkb_path]) + else: + sample_paths.append([gbk_path]) + return sample_paths + + +def parse_knownclusterblast(kcb_file_path): + """ + Extract MIBiG IDs from knownclusterblast TXT file. + """ + + with open(kcb_file_path) as kcb_file: + hits = 0 + MIBiG_IDs = [] + + for line in kcb_file: + if line == "Significant hits: \n" and not hits: + hits = 1 # Indicating that the following lines contain relevant information + elif line == "\n" and hits: + break + elif line != "Significant hits: \n" and hits: + MIBiG_ID = re.search("(BGC\d+)", line).group(1) + MIBiG_IDs.append(MIBiG_ID) + return MIBiG_IDs + + +def antismash_workflow(antismash_paths): + """ + Create data frame with aggregated antiSMASH output: + - Open summary GBK and grab relevant information. + - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. + - Return data frame with aggregated info. + """ + + antismash_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + antismash_out = pd.DataFrame(columns=antismash_sum_cols) + + CDS_ID = [] + CDS_count = 0 + + # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) + kcb_path = [] + for path in antismash_paths: + if re.search("knownclusterblast", path): + kcb_path = re.search(".*knownclusterblast.*", path).group() + else: + gbk_path = path + + kcb_files = [] + if kcb_path: + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] + + # Aggregate information + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name + if verbose: + print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") + + with open(gbk_path) as gbk: + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case + # Initiate variables per contig + cluster_num = 1 + antismash_out_line = {} + Contig_ID = record.id + Product_class = "" + BGC_complete = "" + BGC_start = "" + BGC_end = "" + BGC_length = "" + PFAM_domains = [] + MIBiG_ID = "NA" + + for feature in record.features: + # Extract relevant infos from the first protocluster feature from the contig record + if feature.type == "protocluster": + if ( + antismash_out_line + ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { # Create dictionary of BGC info + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + antismash_out_line = {} + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + # Extract all the BGC info + Product_class = feature.qualifiers["product"] + for i in range(len(Product_class)): + Product_class[i] = ( + Product_class[i][0].upper() + Product_class[i][1:] + ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide + + if feature.qualifiers["contig_edge"] == ["True"]: + BGC_complete = "No" + elif feature.qualifiers["contig_edge"] == ["False"]: + BGC_complete = "Yes" + + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position + BGC_end = feature.location.end + BGC_length = feature.location.end - feature.location.start + 1 + + # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs + if kcb_files: + print(kcb_files) + kcb_file = "{}_c{}.txt".format( + record.id, str(cluster_num) + ) # Check if this filename is among the knownclusterblast files + if kcb_file in kcb_files: + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) + if MIBiG_IDs != "": + MIBiG_ID = MIBiG_IDs + cluster_num += 1 + + # Count functional CDSs (no pseudogenes) and get the PFAM annotation + elif ( + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" + ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region + if "locus_tag" in feature.qualifiers: + CDS_ID.append(feature.qualifiers["locus_tag"][0]) + CDS_count += 1 + if "sec_met_domain" in feature.qualifiers.keys(): + for PFAM_domain in feature.qualifiers["sec_met_domain"]: + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) + PFAM_domains.append(PFAM_domain_name) + + # Create dictionary of BGC info + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + + if BGC_start != "": # Only keep records with BGCs + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + if verbose: + print("Done.") + return antismash_out + + +######################## +# DEEPBGC FUNCTIONS +######################## + + +def deepbgc_workflow(deepbgc_path): + """ + Create data frame with aggregated deepBGC output. + """ + + if verbose: + print("\nParsing deepBGC file\n... ", end="") + + # Prepare input and output columns + deepbgc_map_dict = { + "sequence_id": "Contig_ID", + "nucl_start": "BGC_start", + "nucl_end": "BGC_end", + "nucl_length": "BGC_length", + "num_proteins": "CDS_count", + "deepbgc_score": "BGC_probability", + "product_class": "Product_class", + "protein_ids": "CDS_ID", + "pfam_ids": "PFAM_domains", + } + deepbgc_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + deepbgc_unused_cols = [ + "detector_version", + "detector_label", + "bgc_candidate_id", + "num_domains", + "num_bio_domains", + "product_activity", + "antibacterial", + "cytotoxic", + "inhibitor", + "antifungal", + "Alkaloid", + "NRP", + "Other", + "Polyketide", + "RiPP", + "Saccharide", + "Terpene", + "bio_pfam_ids", + ] + + # Grab deepBGC sample ID + sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] + + # Initiate dataframe + deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) + + # Add relevant deepBGC output columns per BGC + deepbgc_df = ( + pd.read_csv(deepbgc_path, sep="\t") + .drop(deepbgc_unused_cols, axis=1) + .rename(columns=deepbgc_map_dict) + ) + deepbgc_df["Sample_ID"] = sample + deepbgc_df["Prediction_tool"] = "deepBGC" + deepbgc_df["BGC_complete"] = "NA" + deepbgc_df["MIBiG_ID"] = "NA" + deepbgc_df["InterPro_ID"] = "NA" + + # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names + deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) + + # Return data frame with ordered columns + deepbgc_out = deepbgc_out[deepbgc_sum_cols] + if verbose: + print("Done.") + return deepbgc_out + + +######################## +# GECCO FUNCTIONS +######################## + + +def getInterProID(gbk_path): + """ + Retrieve InterPro IDs from GECCO GBK file. + """ + + with open(gbk_path) as gbk: + ip_ids = [] + id_pattern = 'InterPro\:(.*)"' + + for line in gbk: + if line.find("InterPro:") != -1: + new_id = re.search(id_pattern, line).group(1) + ip_ids.append(new_id) + ipids_str = ";".join(map(str, ip_ids)) + return ipids_str + + +def gecco_workflow(gecco_paths): + """ + Create data frame with aggregated GECCO output. + """ + + if verbose: + print("\nParsing GECCO files\n... ", end="") + + # GECCO output columns that can be mapped (comBGC:GECCO) + map_dict = { + "sequence_id": "Contig_ID", + "bgc_id": "cluster_id", + "type": "Product_class", + "average_p": "BGC_probability", + "start": "BGC_start", + "end": "BGC_end", + "domains": "PFAM_domains", + "proteins": "CDS_ID", + } + summary_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + unused_cols = [ + "max_p", + "alkaloid_probability", + "polyketide_probability", + "ripp_probability", + "saccharide_probability", + "terpene_probability", + "nrp_probability", + ] + + tsv_path = "" + gbk_paths = [] + + for path in gecco_paths: + if path.endswith(".tsv"): + tsv_path = path + else: + gbk_paths.append(path) + + # Initiate dataframe + gecco_out = pd.DataFrame(columns=summary_cols) + + # Add sample information + sample = tsv_path.split("/")[-1].split(".")[0] + gecco_df = ( + pd.read_csv(tsv_path, sep="\t") + .drop(unused_cols, axis=1) + .rename(columns=map_dict) + ) + + # Fill columns (1 row per BGC) + gecco_df["Sample_ID"] = sample + gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] + gecco_df["CDS_count"] = [ + len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) + ] # Number of contigs in 'Annotation_ID' + gecco_df["Prediction_tool"] = "GECCO" + + # Add column 'InterPro_ID' + for gbk_path in gbk_paths: + bgc_id = gbk_path.split("/")[-1][0:-4] + gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( + gbk_path + ) + + # Add empty columns with no output from GECCO + gecco_df["BGC_complete"] = "NA" + gecco_df["MIBiG_ID"] = "NA" + gecco_out = pd.concat([gecco_out, gecco_df]) + + # Fill all empty cells with NA + for row in range(len(gecco_df["PFAM_domains"])): + if gecco_out["PFAM_domains"].isnull().values[row]: + gecco_out.loc[row, "PFAM_domains"] = "NA" + + # Return data frame with ordered columns + gecco_out = gecco_out[summary_cols] + + if verbose: + print("Done.") + + return gecco_out + + +######################## +# MAIN +######################## + +if __name__ == "__main__": + if input_antismash: + tools = { + "antiSMASH": input_antismash, + "deepBGC": input_deepbgc, + "GECCO": input_gecco, + } + elif dir_antismash: + tools = {"antiSMASH": dir_antismash} + else: + tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} + + tools_provided = {} + + for tool in tools.keys(): + if tools[tool]: + tools_provided[tool] = tools[tool] + + if verbose: + print(welcome) + print("\nYou provided input for: " + ", ".join(tools_provided.keys())) + + # Aggregate BGC information into data frame + summary_antismash = pd.DataFrame() + summary_deepbgc = pd.DataFrame() + summary_gecco = pd.DataFrame() + + for tool in tools_provided.keys(): + if tool == "antiSMASH": + if dir_antismash: + antismash_paths = prepare_multisample_input_antismash(dir_antismash) + for input_antismash in antismash_paths: + summary_antismash_temp = antismash_workflow(input_antismash) + summary_antismash = pd.concat( + [summary_antismash, summary_antismash_temp] + ) + else: + summary_antismash = antismash_workflow(input_antismash) + elif tool == "deepBGC": + summary_deepbgc = deepbgc_workflow(input_deepbgc) + elif tool == "GECCO": + summary_gecco = gecco_workflow(input_gecco) + + # Summarize and sort data frame + summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) + summary_all.sort_values( + by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], + axis=0, + inplace=True, + ) + + # Rearrange and rename the columns in the summary df + summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] + summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) + + # Write results to TSV + if not os.path.exists(outdir): + os.makedirs(outdir) + summary_all.to_csv( + os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False + ) + print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py new file mode 100755 index 00000000..14ea73a1 --- /dev/null +++ b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py @@ -0,0 +1,231 @@ +#!/usr/bin/env python3 + +# Written by Anan Ibrahim and released under the MIT license. +# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. +# Date: March 2024 +# Version: 0.1.0 + +# Required modules +import sys +import os +import pandas as pd +import numpy as np +import argparse + +tool_version = "0.1.0" +######################################### +# TOP LEVEL: AMPCOMBI +######################################### +parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, + usage='%(prog)s [options]', + description=('''\ + ............................................................................. + *merge_taxonomy* + ............................................................................. + This script merges all three funcscan workflows with + MMseqs2 taxonomy results. This is done in three submodules that can be + activated seperately. + .............................................................................'''), + epilog='''Thank you for running taxonomy_merge!''', + add_help=True) +parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) + +######################################### +# SUBPARSERS +######################################### +subparsers = parser.add_subparsers(required=True) + +######################################### +# SUBPARSER: AMPCOMBI +######################################### +ampcombi_parser = subparsers.add_parser('ampcombi_taxa') + +ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='ampcombi_complete_summary.csv') +ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: COMBGC +######################################### +combgc_parser = subparsers.add_parser('combgc_taxa') + +combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='combgc_complete_summary.csv') +combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: HAMRONIZATION +######################################### +hamronization_parser = subparsers.add_parser('hamronization_taxa') + +hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='hamronization_complete_summary.csv') +hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# TAXONOMY +######################################### +def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + # remove the lineage column + mmseqs2_df.drop('lineage', axis=1, inplace=True) + mmseqs2_df['mmseqs_lineage_contig'].unique() + # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** + for i, row in mmseqs2_df.iterrows(): + lineage = str(row['mmseqs_lineage_contig']) + if 'Eukaryota' in lineage or 'root' in lineage: + mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan + # insert the sample name in the first column according to the file basename + file_basename = os.path.basename(mmseqs_taxonomy) + filename = os.path.splitext(file_basename)[0] + mmseqs2_df.insert(0, 'sample_id', filename) + return mmseqs2_df + +######################################### +# FUNCTION: AMPCOMBI +######################################### +def ampcombi_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + ampcombi = args.amp + taxa_list = args.taxa1 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: COMBGC +######################################### +def combgc_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + combgc = args.bgc + taxa_list = args.taxa2 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(combgc, sep='\t') + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: HAMRONIZATION +######################################### +def hamronization_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + hamronization = args.arg + taxa_list = args.taxa3 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(hamronization, sep='\t') + # rename the columns + tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) + # reorder the columns + new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] + tool_df = tool_df.reindex(columns=new_order) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# SUBPARSERS: DEFAULT +######################################### +ampcombi_parser.set_defaults(func=ampcombi_taxa) +combgc_parser.set_defaults(func=combgc_taxa) +hamronization_parser.set_defaults(func=hamronization_taxa) + +if __name__ == '__main__': + args = parser.parse_args() + args.func(args) # call the default function diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json new file mode 100644 index 00000000..123acaa9 --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json @@ -0,0 +1,67 @@ +{ + "type": "message", + "attachments": [ + { + "contentType": "application/vnd.microsoft.card.adaptive", + "contentUrl": null, + "content": { + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "msteams": { + "width": "Full" + }, + "type": "AdaptiveCard", + "version": "1.2", + "body": [ + { + "type": "TextBlock", + "size": "Large", + "weight": "Bolder", + "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", + "text": "nf-core/funcscan v${version} - ${runName}", + "wrap": true + }, + { + "type": "TextBlock", + "spacing": "None", + "text": "Completed at ${dateComplete} (duration: ${duration})", + "isSubtle": true, + "wrap": true + }, + { + "type": "TextBlock", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", + "wrap": true + }, + { + "type": "TextBlock", + "text": "The command used to launch the workflow was as follows:", + "wrap": true + }, + { + "type": "TextBlock", + "text": "${commandLine}", + "isSubtle": true, + "wrap": true + } + ], + "actions": [ + { + "type": "Action.ShowCard", + "title": "Pipeline Configuration", + "card": { + "type": "AdaptiveCard", + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "body": [ + { + "type": "FactSet", + "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> + ] + } + ] + } + } + ] + } + } + ] +} diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html new file mode 100644 index 00000000..062c157e --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html @@ -0,0 +1,53 @@ + + + + + + + + nf-core/funcscan Pipeline Report + + +

     + + + diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt new file mode 100644 index 00000000..5c9bd9d5 --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt @@ -0,0 +1,39 @@ +---------------------------------------------------- + ,--./,-. + ___ __ __ __ ___ /,-._.--~\\ + |\\ | |__ __ / ` / \\ |__) |__ } { + | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, + `._,._,' + nf-core/funcscan ${version} +---------------------------------------------------- +Run Name: $runName + +<% if (success){ + out << "## nf-core/funcscan execution completed successfully! ##" +} else { + out << """#################################################### +## nf-core/funcscan execution completed unsuccessfully! ## +#################################################### +The exit status of the task that caused the workflow execution to fail was: $exitStatus. +The full error message was: + +${errorReport} +""" +} %> + + +The workflow was completed at $dateComplete (duration: $duration) + +The command used to launch the workflow was as follows: + + $commandLine + + + +Pipeline Configuration: +----------------------- +<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> + +-- +nf-core/funcscan +https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml new file mode 100644 index 00000000..87a39964 --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml @@ -0,0 +1,28 @@ +id: "nf-core-funcscan-methods-description" +description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." +section_name: "nf-core/funcscan Methods Description" +section_href: "https://github.com/nf-core/funcscan" +plot_type: "html" +## Inject any metadata in the Nextflow '${workflow}' object +data: | +

    Methods

    +

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    +

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    + 
    ${workflow.commandLine}
    +

    ${tool_citations}

    +

    References

    +
      +
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • +
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • +
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • +
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • + ${tool_bibliography} +
    +
    +
    Notes:
    +
      + ${nodoi_text} +
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • +
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • +
    +
    diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/multiqc_config.yml b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/multiqc_config.yml new file mode 100644 index 00000000..efe5277c --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/multiqc_config.yml @@ -0,0 +1,22 @@ +report_comment: > + This report has been generated by the nf-core/funcscan + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + "nf-core-funcscan-methods-description": + order: -1000 + software_versions: + order: -1001 + "nf-core-funcscan-summary": + order: -1002 + +export_plots: true + +disable_version_detection: true + +custom_logo: "nf-core-funcscan_logo_flat_light.png" +custom_logo_url: https://nf-co.re/funcscan +custom_logo_title: "nf-core/funcscan" + +## Tool specific configuration +prokka_fn_snames: True diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/nf-core-funcscan_logo.png b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/nf-core-funcscan_logo.png new file mode 100644 index 0000000000000000000000000000000000000000..9c8fb0401e3c5417e028dce2f309a10edaf7c27e GIT binary patch literal 18194 zcmXwB1zc21+h3%+yF(D^URpvyLQs)z1f;u{ZX_&18c~$)?nXMKo28NN{${W5=TE&} z;Ka_Ed7gjGiBx}~fQvBIoYwne=r>tbzC42ybi=4 zq<9WIY6ye@@?2gzadSjl&VYb5 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b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/slackreport.json new file mode 100644 index 00000000..b2459e0b --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/slackreport.json @@ -0,0 +1,34 @@ +{ + "attachments": [ + { + "fallback": "Plain-text summary of the attachment.", + "color": "<% if (success) { %>good<% } else { %>danger<%} %>", + "author_name": "nf-core/funcscan ${version} - ${runName}", + "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", + "fields": [ + { + "title": "Command used to launch the workflow", + "value": "```${commandLine}```", + "short": false + } + <% + if (!success) { %> + , + { + "title": "Full error message", + "value": "```${errorReport}```", + "short": false + }, + { + "title": "Pipeline configuration", + "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? 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IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" + +tool_version = "0.6.1" +welcome = """\ + ........................ + * comBGC v.{version} * + ........................ + This tool aggregates the results of BGC prediction tools: + antiSMASH, deepBGC, and GECCO + For detailed usage documentation please refer + to https://nf-co.re/funcscan + .........................................................""".format( + version=tool_version +) + +# Initialize parser +parser = argparse.ArgumentParser( + prog="comBGC", + formatter_class=argparse.RawTextHelpFormatter, + description=(welcome), + add_help=True, +) + +# Input options +parser.add_argument( + "-i", + "--input", + metavar="PATH(s)", + dest="input", + nargs="*", + help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO +these can be: +- antiSMASH: .gbk and (optional) knownclusterblast/ directory +- DeepBGC: .bgc.tsv +- GECCO: .clusters.tsv +Note: Please provide files from a single sample only. If you would like to +summarize multiple samples, please see the --antismash_multiple_samples flag.""", +) +parser.add_argument( + "-o", + "--outdir", + metavar="PATH", + dest="outdir", + nargs="?", + help="directory for comBGC output. Default: current directory", + type=str, + default=".", +) +parser.add_argument( + "-a", + "--antismash_multiple_samples", + metavar="PATH", + dest="antismash_multiple_samples", + nargs="?", + help="""directory of antiSMASH output. Should contain subfolders (one per +sample). Can only be used if --input is not specified.""", + type=str, +) +parser.add_argument( + "-vv", "--verbose", help="increase output verbosity", action="store_true" +) +parser.add_argument( + "-v", "--version", help="show version number and exit", action="store_true" +) + +# Get command line arguments +args = parser.parse_args() + +# Assign input arguments to variables +input = args.input +dir_antismash = args.antismash_multiple_samples +outdir = args.outdir +verbose = args.verbose +version = args.version + +if version: + exit("comBGC {version}".format(version=tool_version)) + +input_antismash = [] +input_deepbgc = [] +input_gecco = [] + +# Assign input files to respective tools +if input: + for path in input: + if path.endswith(".gbk"): + with open(path) as infile: + for line in infile: + if re.search("##GECCO-Data-START##", line): + input_gecco.append(path) + break + elif re.search("##antiSMASH-Data-START##", line): + input_antismash.append(path) + break + elif path.endswith("bgc.tsv"): + input_deepbgc = path + elif path.endswith("clusters.tsv"): + input_gecco.append(path) + elif path.endswith("knownclusterblast/"): + input_antismash.append(path) + +if input and dir_antismash: + exit( + "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." + ) + +# Make sure that at least one input argument is given +if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): + exit( + "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" + ) + +######################## +# ANTISMASH FUNCTIONS +######################## + + +def prepare_multisample_input_antismash(antismash_dir): + """ + Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) + """ + sample_paths = [] + for root, subdirs, files in os.walk(antismash_dir): + antismash_file = "/".join([root, "index.html"]) + if os.path.exists(antismash_file): + sample = root.split("/")[-1] + gbk_path = "/".join([root, sample]) + ".gbk" + kkb_path = "/".join([root, "knownclusterblast"]) + if os.path.exists(kkb_path): + sample_paths.append([gbk_path, kkb_path]) + else: + sample_paths.append([gbk_path]) + return sample_paths + + +def parse_knownclusterblast(kcb_file_path): + """ + Extract MIBiG IDs from knownclusterblast TXT file. + """ + + with open(kcb_file_path) as kcb_file: + hits = 0 + MIBiG_IDs = [] + + for line in kcb_file: + if line == "Significant hits: \n" and not hits: + hits = 1 # Indicating that the following lines contain relevant information + elif line == "\n" and hits: + break + elif line != "Significant hits: \n" and hits: + MIBiG_ID = re.search("(BGC\d+)", line).group(1) + MIBiG_IDs.append(MIBiG_ID) + return MIBiG_IDs + + +def antismash_workflow(antismash_paths): + """ + Create data frame with aggregated antiSMASH output: + - Open summary GBK and grab relevant information. + - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. + - Return data frame with aggregated info. + """ + + antismash_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + antismash_out = pd.DataFrame(columns=antismash_sum_cols) + + CDS_ID = [] + CDS_count = 0 + + # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) + kcb_path = [] + for path in antismash_paths: + if re.search("knownclusterblast", path): + kcb_path = re.search(".*knownclusterblast.*", path).group() + else: + gbk_path = path + + kcb_files = [] + if kcb_path: + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] + + # Aggregate information + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name + if verbose: + print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") + + with open(gbk_path) as gbk: + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case + # Initiate variables per contig + cluster_num = 1 + antismash_out_line = {} + Contig_ID = record.id + Product_class = "" + BGC_complete = "" + BGC_start = "" + BGC_end = "" + BGC_length = "" + PFAM_domains = [] + MIBiG_ID = "NA" + + for feature in record.features: + # Extract relevant infos from the first protocluster feature from the contig record + if feature.type == "protocluster": + if ( + antismash_out_line + ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { # Create dictionary of BGC info + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + antismash_out_line = {} + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + # Extract all the BGC info + Product_class = feature.qualifiers["product"] + for i in range(len(Product_class)): + Product_class[i] = ( + Product_class[i][0].upper() + Product_class[i][1:] + ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide + + if feature.qualifiers["contig_edge"] == ["True"]: + BGC_complete = "No" + elif feature.qualifiers["contig_edge"] == ["False"]: + BGC_complete = "Yes" + + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position + BGC_end = feature.location.end + BGC_length = feature.location.end - feature.location.start + 1 + + # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs + if kcb_files: + print(kcb_files) + kcb_file = "{}_c{}.txt".format( + record.id, str(cluster_num) + ) # Check if this filename is among the knownclusterblast files + if kcb_file in kcb_files: + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) + if MIBiG_IDs != "": + MIBiG_ID = MIBiG_IDs + cluster_num += 1 + + # Count functional CDSs (no pseudogenes) and get the PFAM annotation + elif ( + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" + ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region + if "locus_tag" in feature.qualifiers: + CDS_ID.append(feature.qualifiers["locus_tag"][0]) + CDS_count += 1 + if "sec_met_domain" in feature.qualifiers.keys(): + for PFAM_domain in feature.qualifiers["sec_met_domain"]: + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) + PFAM_domains.append(PFAM_domain_name) + + # Create dictionary of BGC info + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + + if BGC_start != "": # Only keep records with BGCs + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + if verbose: + print("Done.") + return antismash_out + + +######################## +# DEEPBGC FUNCTIONS +######################## + + +def deepbgc_workflow(deepbgc_path): + """ + Create data frame with aggregated deepBGC output. + """ + + if verbose: + print("\nParsing deepBGC file\n... ", end="") + + # Prepare input and output columns + deepbgc_map_dict = { + "sequence_id": "Contig_ID", + "nucl_start": "BGC_start", + "nucl_end": "BGC_end", + "nucl_length": "BGC_length", + "num_proteins": "CDS_count", + "deepbgc_score": "BGC_probability", + "product_class": "Product_class", + "protein_ids": "CDS_ID", + "pfam_ids": "PFAM_domains", + } + deepbgc_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + deepbgc_unused_cols = [ + "detector_version", + "detector_label", + "bgc_candidate_id", + "num_domains", + "num_bio_domains", + "product_activity", + "antibacterial", + "cytotoxic", + "inhibitor", + "antifungal", + "Alkaloid", + "NRP", + "Other", + "Polyketide", + "RiPP", + "Saccharide", + "Terpene", + "bio_pfam_ids", + ] + + # Grab deepBGC sample ID + sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] + + # Initiate dataframe + deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) + + # Add relevant deepBGC output columns per BGC + deepbgc_df = ( + pd.read_csv(deepbgc_path, sep="\t") + .drop(deepbgc_unused_cols, axis=1) + .rename(columns=deepbgc_map_dict) + ) + deepbgc_df["Sample_ID"] = sample + deepbgc_df["Prediction_tool"] = "deepBGC" + deepbgc_df["BGC_complete"] = "NA" + deepbgc_df["MIBiG_ID"] = "NA" + deepbgc_df["InterPro_ID"] = "NA" + + # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names + deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) + + # Return data frame with ordered columns + deepbgc_out = deepbgc_out[deepbgc_sum_cols] + if verbose: + print("Done.") + return deepbgc_out + + +######################## +# GECCO FUNCTIONS +######################## + + +def getInterProID(gbk_path): + """ + Retrieve InterPro IDs from GECCO GBK file. + """ + + with open(gbk_path) as gbk: + ip_ids = [] + id_pattern = 'InterPro\:(.*)"' + + for line in gbk: + if line.find("InterPro:") != -1: + new_id = re.search(id_pattern, line).group(1) + ip_ids.append(new_id) + ipids_str = ";".join(map(str, ip_ids)) + return ipids_str + + +def gecco_workflow(gecco_paths): + """ + Create data frame with aggregated GECCO output. + """ + + if verbose: + print("\nParsing GECCO files\n... ", end="") + + # GECCO output columns that can be mapped (comBGC:GECCO) + map_dict = { + "sequence_id": "Contig_ID", + "bgc_id": "cluster_id", + "type": "Product_class", + "average_p": "BGC_probability", + "start": "BGC_start", + "end": "BGC_end", + "domains": "PFAM_domains", + "proteins": "CDS_ID", + } + summary_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + unused_cols = [ + "max_p", + "alkaloid_probability", + "polyketide_probability", + "ripp_probability", + "saccharide_probability", + "terpene_probability", + "nrp_probability", + ] + + tsv_path = "" + gbk_paths = [] + + for path in gecco_paths: + if path.endswith(".tsv"): + tsv_path = path + else: + gbk_paths.append(path) + + # Initiate dataframe + gecco_out = pd.DataFrame(columns=summary_cols) + + # Add sample information + sample = tsv_path.split("/")[-1].split(".")[0] + gecco_df = ( + pd.read_csv(tsv_path, sep="\t") + .drop(unused_cols, axis=1) + .rename(columns=map_dict) + ) + + # Fill columns (1 row per BGC) + gecco_df["Sample_ID"] = sample + gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] + gecco_df["CDS_count"] = [ + len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) + ] # Number of contigs in 'Annotation_ID' + gecco_df["Prediction_tool"] = "GECCO" + + # Add column 'InterPro_ID' + for gbk_path in gbk_paths: + bgc_id = gbk_path.split("/")[-1][0:-4] + gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( + gbk_path + ) + + # Add empty columns with no output from GECCO + gecco_df["BGC_complete"] = "NA" + gecco_df["MIBiG_ID"] = "NA" + gecco_out = pd.concat([gecco_out, gecco_df]) + + # Fill all empty cells with NA + for row in range(len(gecco_df["PFAM_domains"])): + if gecco_out["PFAM_domains"].isnull().values[row]: + gecco_out.loc[row, "PFAM_domains"] = "NA" + + # Return data frame with ordered columns + gecco_out = gecco_out[summary_cols] + + if verbose: + print("Done.") + + return gecco_out + + +######################## +# MAIN +######################## + +if __name__ == "__main__": + if input_antismash: + tools = { + "antiSMASH": input_antismash, + "deepBGC": input_deepbgc, + "GECCO": input_gecco, + } + elif dir_antismash: + tools = {"antiSMASH": dir_antismash} + else: + tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} + + tools_provided = {} + + for tool in tools.keys(): + if tools[tool]: + tools_provided[tool] = tools[tool] + + if verbose: + print(welcome) + print("\nYou provided input for: " + ", ".join(tools_provided.keys())) + + # Aggregate BGC information into data frame + summary_antismash = pd.DataFrame() + summary_deepbgc = pd.DataFrame() + summary_gecco = pd.DataFrame() + + for tool in tools_provided.keys(): + if tool == "antiSMASH": + if dir_antismash: + antismash_paths = prepare_multisample_input_antismash(dir_antismash) + for input_antismash in antismash_paths: + summary_antismash_temp = antismash_workflow(input_antismash) + summary_antismash = pd.concat( + [summary_antismash, summary_antismash_temp] + ) + else: + summary_antismash = antismash_workflow(input_antismash) + elif tool == "deepBGC": + summary_deepbgc = deepbgc_workflow(input_deepbgc) + elif tool == "GECCO": + summary_gecco = gecco_workflow(input_gecco) + + # Summarize and sort data frame + summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) + summary_all.sort_values( + by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], + axis=0, + inplace=True, + ) + + # Rearrange and rename the columns in the summary df + summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] + summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) + + # Write results to TSV + if not os.path.exists(outdir): + os.makedirs(outdir) + summary_all.to_csv( + os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False + ) + print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py new file mode 100755 index 00000000..14ea73a1 --- /dev/null +++ b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py @@ -0,0 +1,231 @@ +#!/usr/bin/env python3 + +# Written by Anan Ibrahim and released under the MIT license. +# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. +# Date: March 2024 +# Version: 0.1.0 + +# Required modules +import sys +import os +import pandas as pd +import numpy as np +import argparse + +tool_version = "0.1.0" +######################################### +# TOP LEVEL: AMPCOMBI +######################################### +parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, + usage='%(prog)s [options]', + description=('''\ + ............................................................................. + *merge_taxonomy* + ............................................................................. + This script merges all three funcscan workflows with + MMseqs2 taxonomy results. This is done in three submodules that can be + activated seperately. + .............................................................................'''), + epilog='''Thank you for running taxonomy_merge!''', + add_help=True) +parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) + +######################################### +# SUBPARSERS +######################################### +subparsers = parser.add_subparsers(required=True) + +######################################### +# SUBPARSER: AMPCOMBI +######################################### +ampcombi_parser = subparsers.add_parser('ampcombi_taxa') + +ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='ampcombi_complete_summary.csv') +ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: COMBGC +######################################### +combgc_parser = subparsers.add_parser('combgc_taxa') + +combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='combgc_complete_summary.csv') +combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: HAMRONIZATION +######################################### +hamronization_parser = subparsers.add_parser('hamronization_taxa') + +hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='hamronization_complete_summary.csv') +hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# TAXONOMY +######################################### +def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + # remove the lineage column + mmseqs2_df.drop('lineage', axis=1, inplace=True) + mmseqs2_df['mmseqs_lineage_contig'].unique() + # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** + for i, row in mmseqs2_df.iterrows(): + lineage = str(row['mmseqs_lineage_contig']) + if 'Eukaryota' in lineage or 'root' in lineage: + mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan + # insert the sample name in the first column according to the file basename + file_basename = os.path.basename(mmseqs_taxonomy) + filename = os.path.splitext(file_basename)[0] + mmseqs2_df.insert(0, 'sample_id', filename) + return mmseqs2_df + +######################################### +# FUNCTION: AMPCOMBI +######################################### +def ampcombi_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + ampcombi = args.amp + taxa_list = args.taxa1 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: COMBGC +######################################### +def combgc_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + combgc = args.bgc + taxa_list = args.taxa2 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(combgc, sep='\t') + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: HAMRONIZATION +######################################### +def hamronization_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + hamronization = args.arg + taxa_list = args.taxa3 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(hamronization, sep='\t') + # rename the columns + tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) + # reorder the columns + new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] + tool_df = tool_df.reindex(columns=new_order) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# SUBPARSERS: DEFAULT +######################################### +ampcombi_parser.set_defaults(func=ampcombi_taxa) +combgc_parser.set_defaults(func=combgc_taxa) +hamronization_parser.set_defaults(func=hamronization_taxa) + +if __name__ == '__main__': + args = parser.parse_args() + args.func(args) # call the default function diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json new file mode 100644 index 00000000..123acaa9 --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json @@ -0,0 +1,67 @@ +{ + "type": "message", + "attachments": [ + { + "contentType": "application/vnd.microsoft.card.adaptive", + "contentUrl": null, + "content": { + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "msteams": { + "width": "Full" + }, + "type": "AdaptiveCard", + "version": "1.2", + "body": [ + { + "type": "TextBlock", + "size": "Large", + "weight": "Bolder", + "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", + "text": "nf-core/funcscan v${version} - ${runName}", + "wrap": true + }, + { + "type": "TextBlock", + "spacing": "None", + "text": "Completed at ${dateComplete} (duration: ${duration})", + "isSubtle": true, + "wrap": true + }, + { + "type": "TextBlock", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", + "wrap": true + }, + { + "type": "TextBlock", + "text": "The command used to launch the workflow was as follows:", + "wrap": true + }, + { + "type": "TextBlock", + "text": "${commandLine}", + "isSubtle": true, + "wrap": true + } + ], + "actions": [ + { + "type": "Action.ShowCard", + "title": "Pipeline Configuration", + "card": { + "type": "AdaptiveCard", + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "body": [ + { + "type": "FactSet", + "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> + ] + } + ] + } + } + ] + } + } + ] +} diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html new file mode 100644 index 00000000..062c157e --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html @@ -0,0 +1,53 @@ + + + + + + + + nf-core/funcscan Pipeline Report + + +

     + + + diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt new file mode 100644 index 00000000..5c9bd9d5 --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt @@ -0,0 +1,39 @@ +---------------------------------------------------- + ,--./,-. + ___ __ __ __ ___ /,-._.--~\\ + |\\ | |__ __ / ` / \\ |__) |__ } { + | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, + `._,._,' + nf-core/funcscan ${version} +---------------------------------------------------- +Run Name: $runName + +<% if (success){ + out << "## nf-core/funcscan execution completed successfully! ##" +} else { + out << """#################################################### +## nf-core/funcscan execution completed unsuccessfully! ## +#################################################### +The exit status of the task that caused the workflow execution to fail was: $exitStatus. +The full error message was: + +${errorReport} +""" +} %> + + +The workflow was completed at $dateComplete (duration: $duration) + +The command used to launch the workflow was as follows: + + $commandLine + + + +Pipeline Configuration: +----------------------- +<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> + +-- +nf-core/funcscan +https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml new file mode 100644 index 00000000..87a39964 --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml @@ -0,0 +1,28 @@ +id: "nf-core-funcscan-methods-description" +description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." +section_name: "nf-core/funcscan Methods Description" +section_href: "https://github.com/nf-core/funcscan" +plot_type: "html" +## Inject any metadata in the Nextflow '${workflow}' object +data: | +

    Methods

    +

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    +

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    + 
    ${workflow.commandLine}
    +

    ${tool_citations}

    +

    References

    +
      +
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • +
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • +
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • +
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • + ${tool_bibliography} +
    +
    +
    Notes:
    +
      + ${nodoi_text} +
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • +
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • +
    +
    diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/multiqc_config.yml b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/multiqc_config.yml new file mode 100644 index 00000000..efe5277c --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/multiqc_config.yml @@ -0,0 +1,22 @@ +report_comment: > + This report has been generated by the nf-core/funcscan + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + "nf-core-funcscan-methods-description": + order: -1000 + software_versions: + order: -1001 + "nf-core-funcscan-summary": + order: -1002 + +export_plots: true + +disable_version_detection: true + +custom_logo: "nf-core-funcscan_logo_flat_light.png" +custom_logo_url: https://nf-co.re/funcscan +custom_logo_title: "nf-core/funcscan" + +## Tool specific configuration +prokka_fn_snames: True diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/nf-core-funcscan_logo.png b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/nf-core-funcscan_logo.png new file mode 100644 index 0000000000000000000000000000000000000000..9c8fb0401e3c5417e028dce2f309a10edaf7c27e GIT binary patch literal 18194 zcmXwB1zc21+h3%+yF(D^URpvyLQs)z1f;u{ZX_&18c~$)?nXMKo28NN{${W5=TE&} z;Ka_Ed7gjGiBx}~fQvBIoYwne=r>tbzC42ybi=4 zq<9WIY6ye@@?2gzadSjl&VYb5 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b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/slackreport.json new file mode 100644 index 00000000..b2459e0b --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/slackreport.json @@ -0,0 +1,34 @@ +{ + "attachments": [ + { + "fallback": "Plain-text summary of the attachment.", + "color": "<% if (success) { %>good<% } else { %>danger<%} %>", + "author_name": "nf-core/funcscan ${version} - ${runName}", + "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", + "fields": [ + { + "title": "Command used to launch the workflow", + "value": "```${commandLine}```", + "short": false + } + <% + if (!success) { %> + , + { + "title": "Full error message", + "value": "```${errorReport}```", + "short": false + }, + { + "title": "Pipeline configuration", + "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? 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IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" + +tool_version = "0.6.1" +welcome = """\ + ........................ + * comBGC v.{version} * + ........................ + This tool aggregates the results of BGC prediction tools: + antiSMASH, deepBGC, and GECCO + For detailed usage documentation please refer + to https://nf-co.re/funcscan + .........................................................""".format( + version=tool_version +) + +# Initialize parser +parser = argparse.ArgumentParser( + prog="comBGC", + formatter_class=argparse.RawTextHelpFormatter, + description=(welcome), + add_help=True, +) + +# Input options +parser.add_argument( + "-i", + "--input", + metavar="PATH(s)", + dest="input", + nargs="*", + help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO +these can be: +- antiSMASH: .gbk and (optional) knownclusterblast/ directory +- DeepBGC: .bgc.tsv +- GECCO: .clusters.tsv +Note: Please provide files from a single sample only. If you would like to +summarize multiple samples, please see the --antismash_multiple_samples flag.""", +) +parser.add_argument( + "-o", + "--outdir", + metavar="PATH", + dest="outdir", + nargs="?", + help="directory for comBGC output. Default: current directory", + type=str, + default=".", +) +parser.add_argument( + "-a", + "--antismash_multiple_samples", + metavar="PATH", + dest="antismash_multiple_samples", + nargs="?", + help="""directory of antiSMASH output. Should contain subfolders (one per +sample). Can only be used if --input is not specified.""", + type=str, +) +parser.add_argument( + "-vv", "--verbose", help="increase output verbosity", action="store_true" +) +parser.add_argument( + "-v", "--version", help="show version number and exit", action="store_true" +) + +# Get command line arguments +args = parser.parse_args() + +# Assign input arguments to variables +input = args.input +dir_antismash = args.antismash_multiple_samples +outdir = args.outdir +verbose = args.verbose +version = args.version + +if version: + exit("comBGC {version}".format(version=tool_version)) + +input_antismash = [] +input_deepbgc = [] +input_gecco = [] + +# Assign input files to respective tools +if input: + for path in input: + if path.endswith(".gbk"): + with open(path) as infile: + for line in infile: + if re.search("##GECCO-Data-START##", line): + input_gecco.append(path) + break + elif re.search("##antiSMASH-Data-START##", line): + input_antismash.append(path) + break + elif path.endswith("bgc.tsv"): + input_deepbgc = path + elif path.endswith("clusters.tsv"): + input_gecco.append(path) + elif path.endswith("knownclusterblast/"): + input_antismash.append(path) + +if input and dir_antismash: + exit( + "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." + ) + +# Make sure that at least one input argument is given +if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): + exit( + "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" + ) + +######################## +# ANTISMASH FUNCTIONS +######################## + + +def prepare_multisample_input_antismash(antismash_dir): + """ + Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) + """ + sample_paths = [] + for root, subdirs, files in os.walk(antismash_dir): + antismash_file = "/".join([root, "index.html"]) + if os.path.exists(antismash_file): + sample = root.split("/")[-1] + gbk_path = "/".join([root, sample]) + ".gbk" + kkb_path = "/".join([root, "knownclusterblast"]) + if os.path.exists(kkb_path): + sample_paths.append([gbk_path, kkb_path]) + else: + sample_paths.append([gbk_path]) + return sample_paths + + +def parse_knownclusterblast(kcb_file_path): + """ + Extract MIBiG IDs from knownclusterblast TXT file. + """ + + with open(kcb_file_path) as kcb_file: + hits = 0 + MIBiG_IDs = [] + + for line in kcb_file: + if line == "Significant hits: \n" and not hits: + hits = 1 # Indicating that the following lines contain relevant information + elif line == "\n" and hits: + break + elif line != "Significant hits: \n" and hits: + MIBiG_ID = re.search("(BGC\d+)", line).group(1) + MIBiG_IDs.append(MIBiG_ID) + return MIBiG_IDs + + +def antismash_workflow(antismash_paths): + """ + Create data frame with aggregated antiSMASH output: + - Open summary GBK and grab relevant information. + - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. + - Return data frame with aggregated info. + """ + + antismash_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + antismash_out = pd.DataFrame(columns=antismash_sum_cols) + + CDS_ID = [] + CDS_count = 0 + + # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) + kcb_path = [] + for path in antismash_paths: + if re.search("knownclusterblast", path): + kcb_path = re.search(".*knownclusterblast.*", path).group() + else: + gbk_path = path + + kcb_files = [] + if kcb_path: + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] + + # Aggregate information + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name + if verbose: + print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") + + with open(gbk_path) as gbk: + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case + # Initiate variables per contig + cluster_num = 1 + antismash_out_line = {} + Contig_ID = record.id + Product_class = "" + BGC_complete = "" + BGC_start = "" + BGC_end = "" + BGC_length = "" + PFAM_domains = [] + MIBiG_ID = "NA" + + for feature in record.features: + # Extract relevant infos from the first protocluster feature from the contig record + if feature.type == "protocluster": + if ( + antismash_out_line + ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { # Create dictionary of BGC info + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + antismash_out_line = {} + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + # Extract all the BGC info + Product_class = feature.qualifiers["product"] + for i in range(len(Product_class)): + Product_class[i] = ( + Product_class[i][0].upper() + Product_class[i][1:] + ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide + + if feature.qualifiers["contig_edge"] == ["True"]: + BGC_complete = "No" + elif feature.qualifiers["contig_edge"] == ["False"]: + BGC_complete = "Yes" + + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position + BGC_end = feature.location.end + BGC_length = feature.location.end - feature.location.start + 1 + + # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs + if kcb_files: + print(kcb_files) + kcb_file = "{}_c{}.txt".format( + record.id, str(cluster_num) + ) # Check if this filename is among the knownclusterblast files + if kcb_file in kcb_files: + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) + if MIBiG_IDs != "": + MIBiG_ID = MIBiG_IDs + cluster_num += 1 + + # Count functional CDSs (no pseudogenes) and get the PFAM annotation + elif ( + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" + ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region + if "locus_tag" in feature.qualifiers: + CDS_ID.append(feature.qualifiers["locus_tag"][0]) + CDS_count += 1 + if "sec_met_domain" in feature.qualifiers.keys(): + for PFAM_domain in feature.qualifiers["sec_met_domain"]: + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) + PFAM_domains.append(PFAM_domain_name) + + # Create dictionary of BGC info + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + + if BGC_start != "": # Only keep records with BGCs + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + if verbose: + print("Done.") + return antismash_out + + +######################## +# DEEPBGC FUNCTIONS +######################## + + +def deepbgc_workflow(deepbgc_path): + """ + Create data frame with aggregated deepBGC output. + """ + + if verbose: + print("\nParsing deepBGC file\n... ", end="") + + # Prepare input and output columns + deepbgc_map_dict = { + "sequence_id": "Contig_ID", + "nucl_start": "BGC_start", + "nucl_end": "BGC_end", + "nucl_length": "BGC_length", + "num_proteins": "CDS_count", + "deepbgc_score": "BGC_probability", + "product_class": "Product_class", + "protein_ids": "CDS_ID", + "pfam_ids": "PFAM_domains", + } + deepbgc_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + deepbgc_unused_cols = [ + "detector_version", + "detector_label", + "bgc_candidate_id", + "num_domains", + "num_bio_domains", + "product_activity", + "antibacterial", + "cytotoxic", + "inhibitor", + "antifungal", + "Alkaloid", + "NRP", + "Other", + "Polyketide", + "RiPP", + "Saccharide", + "Terpene", + "bio_pfam_ids", + ] + + # Grab deepBGC sample ID + sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] + + # Initiate dataframe + deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) + + # Add relevant deepBGC output columns per BGC + deepbgc_df = ( + pd.read_csv(deepbgc_path, sep="\t") + .drop(deepbgc_unused_cols, axis=1) + .rename(columns=deepbgc_map_dict) + ) + deepbgc_df["Sample_ID"] = sample + deepbgc_df["Prediction_tool"] = "deepBGC" + deepbgc_df["BGC_complete"] = "NA" + deepbgc_df["MIBiG_ID"] = "NA" + deepbgc_df["InterPro_ID"] = "NA" + + # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names + deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) + + # Return data frame with ordered columns + deepbgc_out = deepbgc_out[deepbgc_sum_cols] + if verbose: + print("Done.") + return deepbgc_out + + +######################## +# GECCO FUNCTIONS +######################## + + +def getInterProID(gbk_path): + """ + Retrieve InterPro IDs from GECCO GBK file. + """ + + with open(gbk_path) as gbk: + ip_ids = [] + id_pattern = 'InterPro\:(.*)"' + + for line in gbk: + if line.find("InterPro:") != -1: + new_id = re.search(id_pattern, line).group(1) + ip_ids.append(new_id) + ipids_str = ";".join(map(str, ip_ids)) + return ipids_str + + +def gecco_workflow(gecco_paths): + """ + Create data frame with aggregated GECCO output. + """ + + if verbose: + print("\nParsing GECCO files\n... ", end="") + + # GECCO output columns that can be mapped (comBGC:GECCO) + map_dict = { + "sequence_id": "Contig_ID", + "bgc_id": "cluster_id", + "type": "Product_class", + "average_p": "BGC_probability", + "start": "BGC_start", + "end": "BGC_end", + "domains": "PFAM_domains", + "proteins": "CDS_ID", + } + summary_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + unused_cols = [ + "max_p", + "alkaloid_probability", + "polyketide_probability", + "ripp_probability", + "saccharide_probability", + "terpene_probability", + "nrp_probability", + ] + + tsv_path = "" + gbk_paths = [] + + for path in gecco_paths: + if path.endswith(".tsv"): + tsv_path = path + else: + gbk_paths.append(path) + + # Initiate dataframe + gecco_out = pd.DataFrame(columns=summary_cols) + + # Add sample information + sample = tsv_path.split("/")[-1].split(".")[0] + gecco_df = ( + pd.read_csv(tsv_path, sep="\t") + .drop(unused_cols, axis=1) + .rename(columns=map_dict) + ) + + # Fill columns (1 row per BGC) + gecco_df["Sample_ID"] = sample + gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] + gecco_df["CDS_count"] = [ + len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) + ] # Number of contigs in 'Annotation_ID' + gecco_df["Prediction_tool"] = "GECCO" + + # Add column 'InterPro_ID' + for gbk_path in gbk_paths: + bgc_id = gbk_path.split("/")[-1][0:-4] + gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( + gbk_path + ) + + # Add empty columns with no output from GECCO + gecco_df["BGC_complete"] = "NA" + gecco_df["MIBiG_ID"] = "NA" + gecco_out = pd.concat([gecco_out, gecco_df]) + + # Fill all empty cells with NA + for row in range(len(gecco_df["PFAM_domains"])): + if gecco_out["PFAM_domains"].isnull().values[row]: + gecco_out.loc[row, "PFAM_domains"] = "NA" + + # Return data frame with ordered columns + gecco_out = gecco_out[summary_cols] + + if verbose: + print("Done.") + + return gecco_out + + +######################## +# MAIN +######################## + +if __name__ == "__main__": + if input_antismash: + tools = { + "antiSMASH": input_antismash, + "deepBGC": input_deepbgc, + "GECCO": input_gecco, + } + elif dir_antismash: + tools = {"antiSMASH": dir_antismash} + else: + tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} + + tools_provided = {} + + for tool in tools.keys(): + if tools[tool]: + tools_provided[tool] = tools[tool] + + if verbose: + print(welcome) + print("\nYou provided input for: " + ", ".join(tools_provided.keys())) + + # Aggregate BGC information into data frame + summary_antismash = pd.DataFrame() + summary_deepbgc = pd.DataFrame() + summary_gecco = pd.DataFrame() + + for tool in tools_provided.keys(): + if tool == "antiSMASH": + if dir_antismash: + antismash_paths = prepare_multisample_input_antismash(dir_antismash) + for input_antismash in antismash_paths: + summary_antismash_temp = antismash_workflow(input_antismash) + summary_antismash = pd.concat( + [summary_antismash, summary_antismash_temp] + ) + else: + summary_antismash = antismash_workflow(input_antismash) + elif tool == "deepBGC": + summary_deepbgc = deepbgc_workflow(input_deepbgc) + elif tool == "GECCO": + summary_gecco = gecco_workflow(input_gecco) + + # Summarize and sort data frame + summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) + summary_all.sort_values( + by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], + axis=0, + inplace=True, + ) + + # Rearrange and rename the columns in the summary df + summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] + summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) + + # Write results to TSV + if not os.path.exists(outdir): + os.makedirs(outdir) + summary_all.to_csv( + os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False + ) + print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py new file mode 100755 index 00000000..14ea73a1 --- /dev/null +++ b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py @@ -0,0 +1,231 @@ +#!/usr/bin/env python3 + +# Written by Anan Ibrahim and released under the MIT license. +# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. +# Date: March 2024 +# Version: 0.1.0 + +# Required modules +import sys +import os +import pandas as pd +import numpy as np +import argparse + +tool_version = "0.1.0" +######################################### +# TOP LEVEL: AMPCOMBI +######################################### +parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, + usage='%(prog)s [options]', + description=('''\ + ............................................................................. + *merge_taxonomy* + ............................................................................. + This script merges all three funcscan workflows with + MMseqs2 taxonomy results. This is done in three submodules that can be + activated seperately. + .............................................................................'''), + epilog='''Thank you for running taxonomy_merge!''', + add_help=True) +parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) + +######################################### +# SUBPARSERS +######################################### +subparsers = parser.add_subparsers(required=True) + +######################################### +# SUBPARSER: AMPCOMBI +######################################### +ampcombi_parser = subparsers.add_parser('ampcombi_taxa') + +ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='ampcombi_complete_summary.csv') +ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: COMBGC +######################################### +combgc_parser = subparsers.add_parser('combgc_taxa') + +combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='combgc_complete_summary.csv') +combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: HAMRONIZATION +######################################### +hamronization_parser = subparsers.add_parser('hamronization_taxa') + +hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='hamronization_complete_summary.csv') +hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# TAXONOMY +######################################### +def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + # remove the lineage column + mmseqs2_df.drop('lineage', axis=1, inplace=True) + mmseqs2_df['mmseqs_lineage_contig'].unique() + # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** + for i, row in mmseqs2_df.iterrows(): + lineage = str(row['mmseqs_lineage_contig']) + if 'Eukaryota' in lineage or 'root' in lineage: + mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan + # insert the sample name in the first column according to the file basename + file_basename = os.path.basename(mmseqs_taxonomy) + filename = os.path.splitext(file_basename)[0] + mmseqs2_df.insert(0, 'sample_id', filename) + return mmseqs2_df + +######################################### +# FUNCTION: AMPCOMBI +######################################### +def ampcombi_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + ampcombi = args.amp + taxa_list = args.taxa1 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: COMBGC +######################################### +def combgc_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + combgc = args.bgc + taxa_list = args.taxa2 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(combgc, sep='\t') + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: HAMRONIZATION +######################################### +def hamronization_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + hamronization = args.arg + taxa_list = args.taxa3 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(hamronization, sep='\t') + # rename the columns + tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) + # reorder the columns + new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] + tool_df = tool_df.reindex(columns=new_order) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# SUBPARSERS: DEFAULT +######################################### +ampcombi_parser.set_defaults(func=ampcombi_taxa) +combgc_parser.set_defaults(func=combgc_taxa) +hamronization_parser.set_defaults(func=hamronization_taxa) + +if __name__ == '__main__': + args = parser.parse_args() + args.func(args) # call the default function diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json new file mode 100644 index 00000000..123acaa9 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json @@ -0,0 +1,67 @@ +{ + "type": "message", + "attachments": [ + { + "contentType": "application/vnd.microsoft.card.adaptive", + "contentUrl": null, + "content": { + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "msteams": { + "width": "Full" + }, + "type": "AdaptiveCard", + "version": "1.2", + "body": [ + { + "type": "TextBlock", + "size": "Large", + "weight": "Bolder", + "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", + "text": "nf-core/funcscan v${version} - ${runName}", + "wrap": true + }, + { + "type": "TextBlock", + "spacing": "None", + "text": "Completed at ${dateComplete} (duration: ${duration})", + "isSubtle": true, + "wrap": true + }, + { + "type": "TextBlock", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", + "wrap": true + }, + { + "type": "TextBlock", + "text": "The command used to launch the workflow was as follows:", + "wrap": true + }, + { + "type": "TextBlock", + "text": "${commandLine}", + "isSubtle": true, + "wrap": true + } + ], + "actions": [ + { + "type": "Action.ShowCard", + "title": "Pipeline Configuration", + "card": { + "type": "AdaptiveCard", + "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", + "body": [ + { + "type": "FactSet", + "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> + ] + } + ] + } + } + ] + } + } + ] +} diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html new file mode 100644 index 00000000..062c157e --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html @@ -0,0 +1,53 @@ + + + + + + + + nf-core/funcscan Pipeline Report + + +

     + + + diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt new file mode 100644 index 00000000..5c9bd9d5 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt @@ -0,0 +1,39 @@ +---------------------------------------------------- + ,--./,-. + ___ __ __ __ ___ /,-._.--~\\ + |\\ | |__ __ / ` / \\ |__) |__ } { + | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, + `._,._,' + nf-core/funcscan ${version} +---------------------------------------------------- +Run Name: $runName + +<% if (success){ + out << "## nf-core/funcscan execution completed successfully! ##" +} else { + out << """#################################################### +## nf-core/funcscan execution completed unsuccessfully! ## +#################################################### +The exit status of the task that caused the workflow execution to fail was: $exitStatus. +The full error message was: + +${errorReport} +""" +} %> + + +The workflow was completed at $dateComplete (duration: $duration) + +The command used to launch the workflow was as follows: + + $commandLine + + + +Pipeline Configuration: +----------------------- +<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> + +-- +nf-core/funcscan +https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml new file mode 100644 index 00000000..87a39964 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml @@ -0,0 +1,28 @@ +id: "nf-core-funcscan-methods-description" +description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." +section_name: "nf-core/funcscan Methods Description" +section_href: "https://github.com/nf-core/funcscan" +plot_type: "html" +## Inject any metadata in the Nextflow '${workflow}' object +data: | +

    Methods

    +

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    +

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    + 
    ${workflow.commandLine}
    +

    ${tool_citations}

    +

    References

    +
      +
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • +
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • +
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • +
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • + ${tool_bibliography} +
    +
    +
    Notes:
    +
      + ${nodoi_text} +
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • +
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • +
    +
    diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/multiqc_config.yml b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/multiqc_config.yml new file mode 100644 index 00000000..efe5277c --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/multiqc_config.yml @@ -0,0 +1,22 @@ +report_comment: > + This report has been generated by the nf-core/funcscan + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + "nf-core-funcscan-methods-description": + order: -1000 + software_versions: + order: -1001 + "nf-core-funcscan-summary": + order: -1002 + +export_plots: true + +disable_version_detection: true + +custom_logo: "nf-core-funcscan_logo_flat_light.png" +custom_logo_url: https://nf-co.re/funcscan +custom_logo_title: "nf-core/funcscan" + +## Tool specific configuration +prokka_fn_snames: True diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/nf-core-funcscan_logo.png b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/nf-core-funcscan_logo.png new file mode 100644 index 0000000000000000000000000000000000000000..9c8fb0401e3c5417e028dce2f309a10edaf7c27e GIT binary patch literal 18194 zcmXwB1zc21+h3%+yF(D^URpvyLQs)z1f;u{ZX_&18c~$)?nXMKo28NN{${W5=TE&} z;Ka_Ed7gjGiBx}~fQvBIoYwne=r>tbzC42ybi=4 zq<9WIY6ye@@?2gzadSjl&VYb5 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b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/slackreport.json new file mode 100644 index 00000000..b2459e0b --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/slackreport.json @@ -0,0 +1,34 @@ +{ + "attachments": [ + { + "fallback": "Plain-text summary of the attachment.", + "color": "<% if (success) { %>good<% } else { %>danger<%} %>", + "author_name": "nf-core/funcscan ${version} - ${runName}", + "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", + "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", + "fields": [ + { + "title": "Command used to launch the workflow", + "value": "```${commandLine}```", + "short": false + } + <% + if (!success) { %> + , + { + "title": "Full error message", + "value": "```${errorReport}```", + "short": false + }, + { + "title": "Pipeline configuration", + "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? 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IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" + +tool_version = "0.6.1" +welcome = """\ + ........................ + * comBGC v.{version} * + ........................ + This tool aggregates the results of BGC prediction tools: + antiSMASH, deepBGC, and GECCO + For detailed usage documentation please refer + to https://nf-co.re/funcscan + .........................................................""".format( + version=tool_version +) + +# Initialize parser +parser = argparse.ArgumentParser( + prog="comBGC", + formatter_class=argparse.RawTextHelpFormatter, + description=(welcome), + add_help=True, +) + +# Input options +parser.add_argument( + "-i", + "--input", + metavar="PATH(s)", + dest="input", + nargs="*", + help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO +these can be: +- antiSMASH: .gbk and (optional) knownclusterblast/ directory +- DeepBGC: .bgc.tsv +- GECCO: .clusters.tsv +Note: Please provide files from a single sample only. If you would like to +summarize multiple samples, please see the --antismash_multiple_samples flag.""", +) +parser.add_argument( + "-o", + "--outdir", + metavar="PATH", + dest="outdir", + nargs="?", + help="directory for comBGC output. Default: current directory", + type=str, + default=".", +) +parser.add_argument( + "-a", + "--antismash_multiple_samples", + metavar="PATH", + dest="antismash_multiple_samples", + nargs="?", + help="""directory of antiSMASH output. Should contain subfolders (one per +sample). Can only be used if --input is not specified.""", + type=str, +) +parser.add_argument( + "-vv", "--verbose", help="increase output verbosity", action="store_true" +) +parser.add_argument( + "-v", "--version", help="show version number and exit", action="store_true" +) + +# Get command line arguments +args = parser.parse_args() + +# Assign input arguments to variables +input = args.input +dir_antismash = args.antismash_multiple_samples +outdir = args.outdir +verbose = args.verbose +version = args.version + +if version: + exit("comBGC {version}".format(version=tool_version)) + +input_antismash = [] +input_deepbgc = [] +input_gecco = [] + +# Assign input files to respective tools +if input: + for path in input: + if path.endswith(".gbk"): + with open(path) as infile: + for line in infile: + if re.search("##GECCO-Data-START##", line): + input_gecco.append(path) + break + elif re.search("##antiSMASH-Data-START##", line): + input_antismash.append(path) + break + elif path.endswith("bgc.tsv"): + input_deepbgc = path + elif path.endswith("clusters.tsv"): + input_gecco.append(path) + elif path.endswith("knownclusterblast/"): + input_antismash.append(path) + +if input and dir_antismash: + exit( + "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." + ) + +# Make sure that at least one input argument is given +if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): + exit( + "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" + ) + +######################## +# ANTISMASH FUNCTIONS +######################## + + +def prepare_multisample_input_antismash(antismash_dir): + """ + Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) + """ + sample_paths = [] + for root, subdirs, files in os.walk(antismash_dir): + antismash_file = "/".join([root, "index.html"]) + if os.path.exists(antismash_file): + sample = root.split("/")[-1] + gbk_path = "/".join([root, sample]) + ".gbk" + kkb_path = "/".join([root, "knownclusterblast"]) + if os.path.exists(kkb_path): + sample_paths.append([gbk_path, kkb_path]) + else: + sample_paths.append([gbk_path]) + return sample_paths + + +def parse_knownclusterblast(kcb_file_path): + """ + Extract MIBiG IDs from knownclusterblast TXT file. + """ + + with open(kcb_file_path) as kcb_file: + hits = 0 + MIBiG_IDs = [] + + for line in kcb_file: + if line == "Significant hits: \n" and not hits: + hits = 1 # Indicating that the following lines contain relevant information + elif line == "\n" and hits: + break + elif line != "Significant hits: \n" and hits: + MIBiG_ID = re.search("(BGC\d+)", line).group(1) + MIBiG_IDs.append(MIBiG_ID) + return MIBiG_IDs + + +def antismash_workflow(antismash_paths): + """ + Create data frame with aggregated antiSMASH output: + - Open summary GBK and grab relevant information. + - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. + - Return data frame with aggregated info. + """ + + antismash_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + antismash_out = pd.DataFrame(columns=antismash_sum_cols) + + CDS_ID = [] + CDS_count = 0 + + # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) + kcb_path = [] + for path in antismash_paths: + if re.search("knownclusterblast", path): + kcb_path = re.search(".*knownclusterblast.*", path).group() + else: + gbk_path = path + + kcb_files = [] + if kcb_path: + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] + + # Aggregate information + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name + if verbose: + print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") + + with open(gbk_path) as gbk: + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case + # Initiate variables per contig + cluster_num = 1 + antismash_out_line = {} + Contig_ID = record.id + Product_class = "" + BGC_complete = "" + BGC_start = "" + BGC_end = "" + BGC_length = "" + PFAM_domains = [] + MIBiG_ID = "NA" + + for feature in record.features: + # Extract relevant infos from the first protocluster feature from the contig record + if feature.type == "protocluster": + if ( + antismash_out_line + ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { # Create dictionary of BGC info + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + antismash_out_line = {} + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + # Extract all the BGC info + Product_class = feature.qualifiers["product"] + for i in range(len(Product_class)): + Product_class[i] = ( + Product_class[i][0].upper() + Product_class[i][1:] + ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide + + if feature.qualifiers["contig_edge"] == ["True"]: + BGC_complete = "No" + elif feature.qualifiers["contig_edge"] == ["False"]: + BGC_complete = "Yes" + + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position + BGC_end = feature.location.end + BGC_length = feature.location.end - feature.location.start + 1 + + # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs + if kcb_files: + print(kcb_files) + kcb_file = "{}_c{}.txt".format( + record.id, str(cluster_num) + ) # Check if this filename is among the knownclusterblast files + if kcb_file in kcb_files: + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) + if MIBiG_IDs != "": + MIBiG_ID = MIBiG_IDs + cluster_num += 1 + + # Count functional CDSs (no pseudogenes) and get the PFAM annotation + elif ( + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" + ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region + if "locus_tag" in feature.qualifiers: + CDS_ID.append(feature.qualifiers["locus_tag"][0]) + CDS_count += 1 + if "sec_met_domain" in feature.qualifiers.keys(): + for PFAM_domain in feature.qualifiers["sec_met_domain"]: + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) + PFAM_domains.append(PFAM_domain_name) + + # Create dictionary of BGC info + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + + if BGC_start != "": # Only keep records with BGCs + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + if verbose: + print("Done.") + return antismash_out + + +######################## +# DEEPBGC FUNCTIONS +######################## + + +def deepbgc_workflow(deepbgc_path): + """ + Create data frame with aggregated deepBGC output. + """ + + if verbose: + print("\nParsing deepBGC file\n... ", end="") + + # Prepare input and output columns + deepbgc_map_dict = { + "sequence_id": "Contig_ID", + "nucl_start": "BGC_start", + "nucl_end": "BGC_end", + "nucl_length": "BGC_length", + "num_proteins": "CDS_count", + "deepbgc_score": "BGC_probability", + "product_class": "Product_class", + "protein_ids": "CDS_ID", + "pfam_ids": "PFAM_domains", + } + deepbgc_sum_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + deepbgc_unused_cols = [ + "detector_version", + "detector_label", + "bgc_candidate_id", + "num_domains", + "num_bio_domains", + "product_activity", + "antibacterial", + "cytotoxic", + "inhibitor", + "antifungal", + "Alkaloid", + "NRP", + "Other", + "Polyketide", + "RiPP", + "Saccharide", + "Terpene", + "bio_pfam_ids", + ] + + # Grab deepBGC sample ID + sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] + + # Initiate dataframe + deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) + + # Add relevant deepBGC output columns per BGC + deepbgc_df = ( + pd.read_csv(deepbgc_path, sep="\t") + .drop(deepbgc_unused_cols, axis=1) + .rename(columns=deepbgc_map_dict) + ) + deepbgc_df["Sample_ID"] = sample + deepbgc_df["Prediction_tool"] = "deepBGC" + deepbgc_df["BGC_complete"] = "NA" + deepbgc_df["MIBiG_ID"] = "NA" + deepbgc_df["InterPro_ID"] = "NA" + + # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names + deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) + + # Return data frame with ordered columns + deepbgc_out = deepbgc_out[deepbgc_sum_cols] + if verbose: + print("Done.") + return deepbgc_out + + +######################## +# GECCO FUNCTIONS +######################## + + +def getInterProID(gbk_path): + """ + Retrieve InterPro IDs from GECCO GBK file. + """ + + with open(gbk_path) as gbk: + ip_ids = [] + id_pattern = 'InterPro\:(.*)"' + + for line in gbk: + if line.find("InterPro:") != -1: + new_id = re.search(id_pattern, line).group(1) + ip_ids.append(new_id) + ipids_str = ";".join(map(str, ip_ids)) + return ipids_str + + +def gecco_workflow(gecco_paths): + """ + Create data frame with aggregated GECCO output. + """ + + if verbose: + print("\nParsing GECCO files\n... ", end="") + + # GECCO output columns that can be mapped (comBGC:GECCO) + map_dict = { + "sequence_id": "Contig_ID", + "bgc_id": "cluster_id", + "type": "Product_class", + "average_p": "BGC_probability", + "start": "BGC_start", + "end": "BGC_end", + "domains": "PFAM_domains", + "proteins": "CDS_ID", + } + summary_cols = [ + "Sample_ID", + "Prediction_tool", + "Contig_ID", + "Product_class", + "BGC_probability", + "BGC_complete", + "BGC_start", + "BGC_end", + "BGC_length", + "CDS_ID", + "CDS_count", + "PFAM_domains", + "MIBiG_ID", + "InterPro_ID", + ] + unused_cols = [ + "max_p", + "alkaloid_probability", + "polyketide_probability", + "ripp_probability", + "saccharide_probability", + "terpene_probability", + "nrp_probability", + ] + + tsv_path = "" + gbk_paths = [] + + for path in gecco_paths: + if path.endswith(".tsv"): + tsv_path = path + else: + gbk_paths.append(path) + + # Initiate dataframe + gecco_out = pd.DataFrame(columns=summary_cols) + + # Add sample information + sample = tsv_path.split("/")[-1].split(".")[0] + gecco_df = ( + pd.read_csv(tsv_path, sep="\t") + .drop(unused_cols, axis=1) + .rename(columns=map_dict) + ) + + # Fill columns (1 row per BGC) + gecco_df["Sample_ID"] = sample + gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] + gecco_df["CDS_count"] = [ + len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) + ] # Number of contigs in 'Annotation_ID' + gecco_df["Prediction_tool"] = "GECCO" + + # Add column 'InterPro_ID' + for gbk_path in gbk_paths: + bgc_id = gbk_path.split("/")[-1][0:-4] + gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( + gbk_path + ) + + # Add empty columns with no output from GECCO + gecco_df["BGC_complete"] = "NA" + gecco_df["MIBiG_ID"] = "NA" + gecco_out = pd.concat([gecco_out, gecco_df]) + + # Fill all empty cells with NA + for row in range(len(gecco_df["PFAM_domains"])): + if gecco_out["PFAM_domains"].isnull().values[row]: + gecco_out.loc[row, "PFAM_domains"] = "NA" + + # Return data frame with ordered columns + gecco_out = gecco_out[summary_cols] + + if verbose: + print("Done.") + + return gecco_out + + +######################## +# MAIN +######################## + +if __name__ == "__main__": + if input_antismash: + tools = { + "antiSMASH": input_antismash, + "deepBGC": input_deepbgc, + "GECCO": input_gecco, + } + elif dir_antismash: + tools = {"antiSMASH": dir_antismash} + else: + tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} + + tools_provided = {} + + for tool in tools.keys(): + if tools[tool]: + tools_provided[tool] = tools[tool] + + if verbose: + print(welcome) + print("\nYou provided input for: " + ", ".join(tools_provided.keys())) + + # Aggregate BGC information into data frame + summary_antismash = pd.DataFrame() + summary_deepbgc = pd.DataFrame() + summary_gecco = pd.DataFrame() + + for tool in tools_provided.keys(): + if tool == "antiSMASH": + if dir_antismash: + antismash_paths = prepare_multisample_input_antismash(dir_antismash) + for input_antismash in antismash_paths: + summary_antismash_temp = antismash_workflow(input_antismash) + summary_antismash = pd.concat( + [summary_antismash, summary_antismash_temp] + ) + else: + summary_antismash = antismash_workflow(input_antismash) + elif tool == "deepBGC": + summary_deepbgc = deepbgc_workflow(input_deepbgc) + elif tool == "GECCO": + summary_gecco = gecco_workflow(input_gecco) + + # Summarize and sort data frame + summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) + summary_all.sort_values( + by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], + axis=0, + inplace=True, + ) + + # Rearrange and rename the columns in the summary df + summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] + summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) + + # Write results to TSV + if not os.path.exists(outdir): + os.makedirs(outdir) + summary_all.to_csv( + os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False + ) + print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py new file mode 100755 index 00000000..14ea73a1 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py @@ -0,0 +1,231 @@ +#!/usr/bin/env python3 + +# Written by Anan Ibrahim and released under the MIT license. +# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. +# Date: March 2024 +# Version: 0.1.0 + +# Required modules +import sys +import os +import pandas as pd +import numpy as np +import argparse + +tool_version = "0.1.0" +######################################### +# TOP LEVEL: AMPCOMBI +######################################### +parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, + usage='%(prog)s [options]', + description=('''\ + ............................................................................. + *merge_taxonomy* + ............................................................................. + This script merges all three funcscan workflows with + MMseqs2 taxonomy results. This is done in three submodules that can be + activated seperately. + .............................................................................'''), + epilog='''Thank you for running taxonomy_merge!''', + add_help=True) +parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) + +######################################### +# SUBPARSERS +######################################### +subparsers = parser.add_subparsers(required=True) + +######################################### +# SUBPARSER: AMPCOMBI +######################################### +ampcombi_parser = subparsers.add_parser('ampcombi_taxa') + +ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='ampcombi_complete_summary.csv') +ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: COMBGC +######################################### +combgc_parser = subparsers.add_parser('combgc_taxa') + +combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='combgc_complete_summary.csv') +combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# SUBPARSER: HAMRONIZATION +######################################### +hamronization_parser = subparsers.add_parser('hamronization_taxa') + +hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", + type=str, default='hamronization_complete_summary.csv') +hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") + +######################################### +# TAXONOMY +######################################### +def reformat_mmseqs_taxonomy(mmseqs_taxonomy): + mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) + # remove the lineage column + mmseqs2_df.drop('lineage', axis=1, inplace=True) + mmseqs2_df['mmseqs_lineage_contig'].unique() + # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** + for i, row in mmseqs2_df.iterrows(): + lineage = str(row['mmseqs_lineage_contig']) + if 'Eukaryota' in lineage or 'root' in lineage: + mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan + # insert the sample name in the first column according to the file basename + file_basename = os.path.basename(mmseqs_taxonomy) + filename = os.path.splitext(file_basename)[0] + mmseqs2_df.insert(0, 'sample_id', filename) + return mmseqs2_df + +######################################### +# FUNCTION: AMPCOMBI +######################################### +def ampcombi_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + ampcombi = args.amp + taxa_list = args.taxa1 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: COMBGC +######################################### +def combgc_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + combgc = args.bgc + taxa_list = args.taxa2 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(combgc, sep='\t') + # make sure 1st and 2nd column have the same column labels + tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) + tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# FUNCTION: HAMRONIZATION +######################################### +def hamronization_taxa(args): + merged_df = pd.DataFrame() + + # assign input args to variables + hamronization = args.arg + taxa_list = args.taxa3 + + # prepare the taxonomy files + taxa_df = pd.DataFrame() + # append the dfs to the taxonomy_files_combined + for file in taxa_list: # list of taxa files ['',''] + df = reformat_mmseqs_taxonomy(file) + taxa_df = pd.concat([taxa_df, df]) + + # filter the tool df + tool_df = pd.read_csv(hamronization, sep='\t') + # rename the columns + tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) + # reorder the columns + new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] + tool_df = tool_df.reindex(columns=new_order) + # grab the real contig id in another column copy for merging + tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] + + # merge rows from taxa to ampcombi_df based on substring match in sample_id + # grab the unique sample names from the taxonomy table + samples_taxa = taxa_df['sample_id'].unique() + # for every sampleID in taxadf merge the results + for sampleID in samples_taxa: + # subset ampcombi + subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] + # subset taxa + subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] + # merge + subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') + # cleanup the table + columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] + subset_df.drop(columnsremove, axis=1, inplace=True) + subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) + # append in the combined_df + merged_df = merged_df.append(subset_df, ignore_index=True) + + # write to file + merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) + +######################################### +# SUBPARSERS: DEFAULT +######################################### +ampcombi_parser.set_defaults(func=ampcombi_taxa) +combgc_parser.set_defaults(func=combgc_taxa) +hamronization_parser.set_defaults(func=hamronization_taxa) + +if __name__ == '__main__': + args = parser.parse_args() + args.func(args) # call the default function diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log new file mode 100644 index 00000000..621b5175 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log @@ -0,0 +1,272 @@ +May-15 08:33:16.896 [main] DEBUG nextflow.cli.Launcher - $> nextflow -quiet -log /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log run /home/james/git/nf-core/funcscan/main.nf -c /home/james/git/nf-core/funcscan/nextflow.config -c /home/james/git/nf-core/funcscan/nextflow.config -params-file /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json -ansi-log false -profile test_nothing,singularity -with-trace /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv -w /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/work +May-15 08:33:17.001 [main] INFO nextflow.cli.CmdRun - N E X T F L O W ~ version 24.03.0-edge +May-15 08:33:17.026 [main] DEBUG nextflow.plugin.PluginsFacade - Setting up plugin manager > mode=prod; embedded=false; plugins-dir=/home/james/.nextflow/plugins; core-plugins: nf-amazon@2.4.2,nf-azure@1.6.0,nf-cloudcache@0.4.1,nf-codecommit@0.2.0,nf-console@1.1.1,nf-ga4gh@1.2.0,nf-google@1.12.0,nf-tower@1.9.0,nf-wave@1.4.0 +May-15 08:33:17.040 [main] INFO o.pf4j.DefaultPluginStatusProvider - Enabled plugins: [] +May-15 08:33:17.041 [main] INFO o.pf4j.DefaultPluginStatusProvider - Disabled plugins: [] +May-15 08:33:17.045 [main] INFO org.pf4j.DefaultPluginManager - PF4J version 3.10.0 in 'deployment' mode +May-15 08:33:17.061 [main] INFO org.pf4j.AbstractPluginManager - No plugins +May-15 08:33:17.093 [main] DEBUG nextflow.config.ConfigBuilder - Found config home: /home/james/.nextflow/config +May-15 08:33:17.096 [main] DEBUG nextflow.config.ConfigBuilder - Found config base: /home/james/git/nf-core/funcscan/nextflow.config +May-15 08:33:17.103 [main] DEBUG nextflow.config.ConfigBuilder - User config file: /home/james/git/nf-core/funcscan/nextflow.config +May-15 08:33:17.104 [main] DEBUG nextflow.config.ConfigBuilder - User config file: /home/james/git/nf-core/funcscan/nextflow.config +May-15 08:33:17.107 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/.nextflow/config +May-15 08:33:17.107 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/git/nf-core/funcscan/nextflow.config +May-15 08:33:17.108 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/git/nf-core/funcscan/nextflow.config +May-15 08:33:17.108 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/git/nf-core/funcscan/nextflow.config +May-15 08:33:17.145 [main] DEBUG n.secret.LocalSecretsProvider - Secrets store: /home/james/.nextflow/secrets/store.json +May-15 08:33:17.152 [main] DEBUG nextflow.secret.SecretsLoader - Discovered secrets providers: [nextflow.secret.LocalSecretsProvider@39aa45a1] - activable => nextflow.secret.LocalSecretsProvider@39aa45a1 +May-15 08:33:17.200 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` +May-15 08:33:17.947 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` +May-15 08:33:19.903 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` +May-15 08:33:20.417 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` +May-15 08:33:20.914 [main] DEBUG nextflow.config.ConfigBuilder - Available config profiles: [debug, apptainer, test_taxonomy, nfshard, test_bgc_bakta, test_deeparg, test_prokka, test_bgc_prokka, test_bgc_pyrodigal, docker, gitpod, shifter, test_nothing, mamba, charliecloud, conda, singularity, test_pyrodigal, test_bakta, arm, test_full, podman] +May-15 08:33:21.034 [main] DEBUG nextflow.cli.CmdRun - Applied DSL=2 from script declaration +May-15 08:33:21.057 [main] INFO nextflow.cli.CmdRun - Launching `/home/james/git/nf-core/funcscan/main.nf` [amazing_neumann] DSL2 - revision: 70185db88e +May-15 08:33:21.059 [main] DEBUG nextflow.plugin.PluginsFacade - Plugins declared=[nf-validation@1.1.3] +May-15 08:33:21.060 [main] DEBUG nextflow.plugin.PluginsFacade - Plugins default=[] +May-15 08:33:21.061 [main] DEBUG nextflow.plugin.PluginsFacade - Plugins resolved requirement=[nf-validation@1.1.3] +May-15 08:33:21.062 [main] DEBUG nextflow.plugin.PluginUpdater - Installing plugin nf-validation version: 1.1.3 +May-15 08:33:21.074 [main] INFO org.pf4j.AbstractPluginManager - Plugin 'nf-validation@1.1.3' resolved +May-15 08:33:21.074 [main] INFO org.pf4j.AbstractPluginManager - Start plugin 'nf-validation@1.1.3' +May-15 08:33:21.093 [main] DEBUG nextflow.plugin.BasePlugin - Plugin started nf-validation@1.1.3 +May-15 08:33:21.213 [main] DEBUG nextflow.Session - Session UUID: 01487486-909f-4288-935a-1a5a5ce793cf +May-15 08:33:21.214 [main] DEBUG nextflow.Session - Run name: amazing_neumann +May-15 08:33:21.214 [main] DEBUG nextflow.Session - Executor pool size: 16 +May-15 08:33:21.225 [main] DEBUG nextflow.file.FilePorter - File porter settings maxRetries=3; maxTransfers=50; pollTimeout=null +May-15 08:33:21.231 [main] DEBUG nextflow.util.ThreadPoolBuilder - Creating thread pool 'FileTransfer' minSize=10; maxSize=48; workQueue=LinkedBlockingQueue[10000]; allowCoreThreadTimeout=false +May-15 08:33:21.255 [main] DEBUG nextflow.cli.CmdRun - + Version: 24.03.0-edge build 5908 + Created: 15-04-2024 09:12 UTC (11:12 CEST) + System: Linux 6.5.0-28-generic + Runtime: Groovy 4.0.21 on OpenJDK 64-Bit Server VM 17.0.10-internal+0-adhoc..src + Encoding: UTF-8 (UTF-8) + Process: 24010@bionb103 [172.18.0.1] + CPUs: 16 - Mem: 31 GB (17.2 GB) - Swap: 2 GB (2 GB) +May-15 08:33:21.280 [main] DEBUG nextflow.Session - Work-dir: /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/work [ext2/ext3] +May-15 08:33:21.320 [main] DEBUG nextflow.executor.ExecutorFactory - Extension executors providers=[] +May-15 08:33:21.333 [main] DEBUG nextflow.Session - Observer factory: DefaultObserverFactory +May-15 08:33:21.449 [main] DEBUG nextflow.cache.CacheFactory - Using Nextflow cache factory: nextflow.cache.DefaultCacheFactory +May-15 08:33:21.478 [main] DEBUG nextflow.util.CustomThreadPool - Creating default thread pool > poolSize: 17; maxThreads: 1000 +May-15 08:33:21.580 [main] DEBUG nextflow.Session - Session start +May-15 08:33:21.584 [main] DEBUG nextflow.trace.TraceFileObserver - Workflow started -- trace file: /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv +May-15 08:33:21.843 [main] DEBUG nextflow.script.ScriptRunner - > Launching execution +May-15 08:33:23.267 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsHelp:paramsHelp]; plugin Id: nf-validation +May-15 08:33:23.298 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryLog:paramsSummaryLog]; plugin Id: nf-validation +May-15 08:33:23.300 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [validateParameters:validateParameters]; plugin Id: nf-validation +May-15 08:33:23.307 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryMap:paramsSummaryMap]; plugin Id: nf-validation +May-15 08:33:23.308 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [fromSamplesheet:fromSamplesheet]; plugin Id: nf-validation +May-15 08:33:23.543 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryMap:paramsSummaryMap, validateParameters:validateParameters, paramsHelp:paramsHelp, paramsSummaryLog:paramsSummaryLog, fromSamplesheet:fromSamplesheet]; plugin Id: nf-validation +May-15 08:33:28.304 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsHelp:paramsHelp]; plugin Id: nf-validation +May-15 08:33:28.305 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryLog:paramsSummaryLog]; plugin Id: nf-validation +May-15 08:33:28.306 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [validateParameters:validateParameters]; plugin Id: nf-validation +May-15 08:33:28.311 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryMap:paramsSummaryMap]; plugin Id: nf-validation +May-15 08:33:28.312 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [fromSamplesheet:fromSamplesheet]; plugin Id: nf-validation +May-15 08:33:28.563 [main] DEBUG nextflow.Nextflow - Using schema file: nextflow_schema.json +May-15 08:33:28.565 [main] WARN nextflow.script.ScriptBinding - Access to undefined parameter `monochromeLogs` -- Initialise it to a default value eg. `params.monochromeLogs = some_value` +May-15 08:33:28.580 [main] INFO nextflow.Nextflow - + +------------------------------------------------------ + ,--./,-. + ___ __ __ __ ___ /,-._.--~' + |\ | |__ __ / ` / \ |__) |__ } { + | \| | \__, \__/ | \ |___ \`-._,-`-, + `._,._,' + nf-core/funcscan v1.2.0dev +------------------------------------------------------ +Core Nextflow options + runName : amazing_neumann + containerEngine : singularity + launchDir : /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb + workDir : /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/work + projectDir : /home/james/git/nf-core/funcscan + userName : james + profile : test_nothing,singularity + configFiles :  + +Input/output options + input : https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv + outdir : /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output + +Annotation + annotation_tool : prodigal + +AMP: HMMSearch + amp_hmmsearch_models : https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm + +AMP: AMPcombi + amp_ampcombi_cutoff : 0 + +ARG: AMRFinderPlus + arg_amrfinderplus_identmin: -1 + +Institutional config options + config_profile_name : Test nothing profile + config_profile_description: Minimal test dataset to check pipeline function + +Max job request options + max_cpus : 2 + max_memory : 8.GB + max_time : 6.h + +!! Only displaying parameters that differ from the pipeline defaults !! +------------------------------------------------------ +If you use nf-core/funcscan for your analysis please cite: + +* The pipeline + 10.5281/zenodo.7643099 + +* The nf-core framework + https://doi.org/10.1038/s41587-020-0439-x + +* Software dependencies + https://github.com/nf-core/funcscan/blob/master/CITATIONS.md +------------------------------------------------------ +May-15 08:33:28.581 [main] DEBUG nextflow.validation.SchemaValidator - Starting parameters validation +May-15 08:33:28.773 [main] ERROR nextflow.validation.SchemaValidator - ERROR: Validation of pipeline parameters failed! +May-15 08:33:28.778 [main] DEBUG nextflow.script.ScriptRunner - Parsed script files: + Script_310dcd2bd0fb23f0: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/taxa_class.nf + Script_15465459328e34d2: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/bgc.nf + Script_e778ba9b144f04a6: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/amrfinderplus/main.nf + Script_9da5c449a8b5b045: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/fargene/main.nf + Script_389ffe497ff83fae: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/abricate/run/main.nf + Script_849ecd4c0074e984: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/pyrodigal/main.nf + Script_c855a4a3eef7502b: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/tabix/bgzip/main.nf + Script_85bcdf5f4be88b30: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deepbgc/download/main.nf + Script_1b02431c8778e9b4: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deepbgc/pipeline/main.nf + Script_34a6e65ee7dbdbe0: /home/james/git/nf-core/funcscan/./subworkflows/local/utils_nfcore_funcscan_pipeline/../../nf-core/utils_nextflow_pipeline/main.nf + Script_8e343c8082eeb205: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deeparg/downloaddata/main.nf + Script_a7d371fe23db7aab: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/utils_nfcore_funcscan_pipeline/../../nf-core/utils_nfvalidation_plugin/main.nf + Script_7e21c55e2e5c5d7d: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/local/combgc.nf + Script_11299cb12a111d0f: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/multiqc/main.nf + Script_d0681043cdd3b4fd: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/prokka/main.nf + Script_13768c8fee03b0e0: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/gunzip/main.nf + Script_4dc6e4265218f515: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/amrfinderplus/run/main.nf + Script_120c32a2cacdca46: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/prodigal/main.nf + Script_8b6f2bf5665f668d: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/bakta/bakta/main.nf + Script_1b9479cdb4b96560: /home/james/git/nf-core/funcscan/./workflows/funcscan.nf + Script_4a14c8b0446f6316: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/ampcombi/main.nf + Script_ec22fe5c5308d067: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/fargene/main.nf + Script_e7515b99017b2443: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/rgi/main/main.nf + Script_30dd41775cde02b7: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf + Script_be0adedc591c66cc: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/nf-core/utils_nfcore_pipeline/main.nf + Script_72e6299e1223312c: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/amplify/predict/main.nf + Script_89f1c603c5c407d5: /home/james/git/nf-core/funcscan/./subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf + Script_21c24e7aa58ecf73: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/mmseqs/taxonomy/main.nf + Script_c116f8cd79e2a77f: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/amrfinderplus/update/main.nf + Script_6a1974aa0e5ef6af: /home/james/git/nf-core/funcscan/main.nf + Script_b9f08a49d750671d: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/seqkit/seq/main.nf + Script_84bd7a26d6ce2e8b: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/abricate/main.nf + Script_4af2f6eea6df73b2: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/deeparg/main.nf + Script_45f2a97bf7c51361: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/rgi/main.nf + Script_e644fb6da94d4bab: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/untar/main.nf + Script_470aa5da31f6a473: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/local/merge_taxonomy_ampcombi.nf + Script_d69490564c3feb91: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/antismash/antismashlite/main.nf + Script_bccdacc34e930bc6: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hmmer/hmmsearch/main.nf + Script_d67de973768764cd: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/summarize/main.nf + Script_133b724a6b5d5628: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/local/merge_taxonomy_combgc.nf + Script_5f108d62a5477f8f: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/bakta/baktadbdownload/main.nf + Script_7b36f0c20bfafd0e: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/ampir/main.nf + Script_ed06809e4972920a: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/local/merge_taxonomy_hamronization.nf + Script_99ee604e57344022: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/mmseqs/createtsv/main.nf + Script_008cddd70c04a533: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/mmseqs/createdb/main.nf + Script_a75ea1f2cce17e59: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/rgi/cardannotation/main.nf + Script_9322042465c0fb3c: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/mmseqs/databases/main.nf + Script_f9583afcacfe197c: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deeparg/predict/main.nf + Script_00bd10d45442c4d4: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/macrel/contigs/main.nf + Script_8b3e970d19ac7c75: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/arg.nf + Script_8c60e8aabd068196: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/local/dramp_download.nf + Script_c72c19ef4b7b4de4: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/gecco/run/main.nf + Script_2e079b9dc5018727: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/amp.nf +May-15 08:33:28.779 [main] DEBUG nextflow.Session - Session aborted -- Cause: The following invalid input values have been detected: + +* --input: the file or directory 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' does not exist. + + +May-15 08:33:28.794 [main] DEBUG nextflow.cli.Launcher - Operation aborted +nextflow.validation.SchemaValidationException: The following invalid input values have been detected: + +* --input: the file or directory 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' does not exist. + + + at nextflow.validation.SchemaValidator.validateParameters(SchemaValidator.groovy:392) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) + at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) + at java.base/java.lang.reflect.Method.invoke(Method.java:568) + at nextflow.script.FunctionDef.invoke_a(FunctionDef.groovy:64) + at nextflow.script.ComponentDef.invoke_o(ComponentDef.groovy:40) + at nextflow.script.WorkflowBinding.invokeMethod(WorkflowBinding.groovy:102) + at org.codehaus.groovy.runtime.InvokerHelper.invokePogoMethod(InvokerHelper.java:651) + at org.codehaus.groovy.runtime.InvokerHelper.invokeMethod(InvokerHelper.java:628) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeOnDelegationObjects(ClosureMetaClass.java:391) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:330) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) + at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) + at Script_a7d371fe23db7aab$_runScript_closure1$_closure2.doCall(Script_a7d371fe23db7aab:57) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) + at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) + at java.base/java.lang.reflect.Method.invoke(Method.java:568) + at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:343) + at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:328) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:279) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) + at groovy.lang.Closure.call(Closure.java:433) + at groovy.lang.Closure.call(Closure.java:412) + at nextflow.script.WorkflowDef.run0(WorkflowDef.groovy:204) + at nextflow.script.WorkflowDef.run(WorkflowDef.groovy:188) + at nextflow.script.BindableDef.invoke_a(BindableDef.groovy:51) + at nextflow.script.ComponentDef.invoke_o(ComponentDef.groovy:40) + at nextflow.script.WorkflowBinding.invokeMethod(WorkflowBinding.groovy:102) + at org.codehaus.groovy.runtime.InvokerHelper.invokePogoMethod(InvokerHelper.java:651) + at org.codehaus.groovy.runtime.InvokerHelper.invokeMethod(InvokerHelper.java:628) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeOnDelegationObjects(ClosureMetaClass.java:391) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:330) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) + at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) + at Script_89f1c603c5c407d5$_runScript_closure2$_closure4.doCall(Script_89f1c603c5c407d5:60) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) + at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) + at java.base/java.lang.reflect.Method.invoke(Method.java:568) + at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:343) + at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:328) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:279) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) + at groovy.lang.Closure.call(Closure.java:433) + at groovy.lang.Closure.call(Closure.java:412) + at nextflow.script.WorkflowDef.run0(WorkflowDef.groovy:204) + at nextflow.script.WorkflowDef.run(WorkflowDef.groovy:188) + at nextflow.script.BindableDef.invoke_a(BindableDef.groovy:51) + at nextflow.script.ComponentDef.invoke_o(ComponentDef.groovy:40) + at nextflow.script.WorkflowBinding.invokeMethod(WorkflowBinding.groovy:102) + at org.codehaus.groovy.runtime.InvokerHelper.invokePogoMethod(InvokerHelper.java:651) + at org.codehaus.groovy.runtime.InvokerHelper.invokeMethod(InvokerHelper.java:628) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeOnDelegationObjects(ClosureMetaClass.java:391) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:330) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) + at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) + at Script_6a1974aa0e5ef6af$_runScript_closure2$_closure4.doCall(Script_6a1974aa0e5ef6af:72) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) + at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) + at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) + at java.base/java.lang.reflect.Method.invoke(Method.java:568) + at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:343) + at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:328) + at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:279) + at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) + at groovy.lang.Closure.call(Closure.java:433) + at groovy.lang.Closure.call(Closure.java:412) + at nextflow.script.WorkflowDef.run0(WorkflowDef.groovy:204) + at nextflow.script.WorkflowDef.run(WorkflowDef.groovy:188) + at nextflow.script.BindableDef.invoke_a(BindableDef.groovy:51) + at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) + at nextflow.script.BaseScript.run0(BaseScript.groovy:180) + at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) + at nextflow.script.BaseScript.run(BaseScript.groovy:189) + at nextflow.script.ScriptParser.runScript(ScriptParser.groovy:236) + at nextflow.script.ScriptRunner.run(ScriptRunner.groovy:242) + at nextflow.script.ScriptRunner.execute(ScriptRunner.groovy:137) + at nextflow.cli.CmdRun.run(CmdRun.groovy:368) + at nextflow.cli.Launcher.run(Launcher.groovy:500) + at nextflow.cli.Launcher.main(Launcher.groovy:672) diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json new file mode 100644 index 00000000..f28862da --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json @@ -0,0 +1 @@ +{"outdir":"/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output"} \ No newline at end of file diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err new file mode 100644 index 00000000..9486bc5b --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err @@ -0,0 +1,12 @@ +curl: (6) Could not resolve host: www.nextflow.io +WARNING: Could not load nf-core/config profiles: https://raw.githubusercontent.com/nf-core/configs/master/nfcore_custom.config +WARNING: Could not load nf-core/config/funcscan profiles: https://raw.githubusercontent.com/nf-core/configs/master/pipeline/funcscan.config +WARNING: Could not load nf-core/config profiles: https://raw.githubusercontent.com/nf-core/configs/master/nfcore_custom.config +WARNING: Could not load nf-core/config/funcscan profiles: https://raw.githubusercontent.com/nf-core/configs/master/pipeline/funcscan.config +WARNING: Could not load nf-core/config profiles: https://raw.githubusercontent.com/nf-core/configs/master/nfcore_custom.config +WARNING: Could not load nf-core/config/funcscan profiles: https://raw.githubusercontent.com/nf-core/configs/master/pipeline/funcscan.config +The following invalid input values have been detected: + +* --input: the file or directory 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' does not exist. + + -- Check script '/home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/utils_nfcore_funcscan_pipeline/../../nf-core/utils_nfvalidation_plugin/main.nf' at line: 57 or see '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log' file for more details diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out new file mode 100644 index 00000000..71aa3e82 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out @@ -0,0 +1,3 @@ +ERROR ~ ERROR: Validation of pipeline parameters failed! + + -- Check '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log' file for details diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv new file mode 100644 index 00000000..6b739acd --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv @@ -0,0 +1 @@ +task_id hash native_id name status exit submit duration realtime %cpu peak_rss peak_vmem rchar wchar diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json new file mode 100644 index 00000000..82aaa6e1 --- /dev/null +++ b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json @@ -0,0 +1,180 @@ +{ + "max_memory": "8.GB", + "max_cpus": 2, + "input": "https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv", + "contig_qc_lengththreshold": 3000, + "contig_qc_savesplitfastas": false, + "run_taxa_classification": false, + "taxa_classification_tool": "mmseqs2", + "taxa_classification_mmseqs_databases_localpath": null, + "taxa_classification_mmseqs_databases_id": "Kalamari", + "taxa_classification_mmseqs_databases_savetmp": false, + "taxa_classification_mmseqs_taxonomy_savetmp": false, + "taxa_classification_mmseqs_taxonomy_searchtype": 2, + 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"annotation_prokka_addgenes": false, + "annotation_prokka_retaincontigheaders": false, + "save_databases": false, + "run_amp_screening": false, + "amp_skip_amplify": false, + "amp_skip_macrel": false, + "amp_skip_ampir": false, + "amp_ampir_model": "precursor", + "amp_ampir_minlength": 10, + "amp_skip_hmmsearch": false, + "amp_hmmsearch_models": "https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm", + "amp_hmmsearch_savealignments": false, + "amp_hmmsearch_savetargets": false, + "amp_hmmsearch_savedomains": false, + "amp_ampcombi_db": null, + "amp_ampcombi_cutoff": 0, + "run_arg_screening": false, + "arg_skip_fargene": false, + "arg_fargene_hmmmodel": "class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme", + "arg_fargene_savetmpfiles": false, + "arg_fargene_minorflength": 90, + "arg_fargene_score": null, + "arg_fargene_translationformat": "pearson", + "arg_fargene_orffinder": false, + "arg_skip_rgi": false, + "arg_rgi_database": null, + "arg_rgi_savejson": false, + "arg_rgi_savetmpfiles": false, + "arg_rgi_alignmenttool": "BLAST", + "arg_rgi_includeloose": false, + "arg_rgi_includenudge": false, + "arg_rgi_lowquality": false, + "arg_rgi_data": "NA", + "arg_rgi_split_prodigal_jobs": true, + "arg_skip_amrfinderplus": false, + "arg_amrfinderplus_db": null, + "arg_amrfinderplus_identmin": -1, + "arg_amrfinderplus_coveragemin": 0.5, + "arg_amrfinderplus_translationtable": 11, + "arg_amrfinderplus_plus": false, + "arg_amrfinderplus_name": false, + "arg_skip_deeparg": false, + "arg_deeparg_data": null, + "arg_deeparg_data_version": 2, + "arg_deeparg_model": "LS", + "arg_deeparg_minprob": 0.8, + "arg_deeparg_alignmentidentity": 50, + "arg_deeparg_alignmentevalue": 1E-10, + "arg_deeparg_alignmentoverlap": 0.8, + "arg_deeparg_numalignmentsperentry": 1000, + "arg_skip_abricate": false, + "arg_abricate_db": "ncbi", + "arg_abricate_minid": 80, + "arg_abricate_mincov": 80, + "arg_hamronization_summarizeformat": "tsv", + "run_bgc_screening": false, + "bgc_skip_antismash": false, + "bgc_antismash_databases": null, + "bgc_antismash_installationdirectory": null, + "bgc_antismash_cbgeneral": false, + "bgc_antismash_cbknownclusters": false, + "bgc_antismash_cbsubclusters": false, + "bgc_antismash_smcogtrees": false, + "bgc_antismash_ccmibig": false, + "bgc_antismash_contigminlength": 1000, + "bgc_antismash_hmmdetectionstrictness": "relaxed", + "bgc_antismash_taxon": "bacteria", + "bgc_skip_deepbgc": false, + "bgc_deepbgc_database": null, + "bgc_deepbgc_score": 0.5, + "bgc_deepbgc_prodigalsinglemode": false, + "bgc_deepbgc_mergemaxproteingap": 0, + "bgc_deepbgc_mergemaxnuclgap": 0, + "bgc_deepbgc_minnucl": 1, + "bgc_deepbgc_minproteins": 1, + "bgc_deepbgc_mindomains": 1, + "bgc_deepbgc_minbiodomains": 0, + "bgc_deepbgc_classifierscore": 0.5, + "bgc_skip_gecco": false, + "bgc_gecco_cds": 3, + "bgc_gecco_threshold": 0.8, + "bgc_gecco_pfilter": 1E-9, + "bgc_gecco_edgedistance": 0, + "bgc_gecco_mask": false, + "bgc_skip_hmmsearch": false, + "bgc_hmmsearch_models": null, + "bgc_hmmsearch_savealignments": false, + "bgc_hmmsearch_savetargets": false, + "bgc_hmmsearch_savedomains": false, + "multiqc_config": null, + "multiqc_title": null, + "multiqc_logo": null, + "max_multiqc_email_size": "25.MB", + "multiqc_methods_description": null, + "outdir": "/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output", + "publish_dir_mode": "copy", + "email": null, + "email_on_fail": null, + "plaintext_email": false, + "monochrome_logs": false, + "hook_url": null, + "help": false, + "version": false, + "config_profile_name": "Test nothing profile", + "config_profile_description": "Minimal test dataset to check pipeline function", + "custom_config_version": "master", + "custom_config_base": "https://raw.githubusercontent.com/nf-core/configs/master", + "config_profile_contact": null, + "config_profile_url": null, + "max_time": "6.h", + "validationFailUnrecognisedParams": false, + "validation-fail-unrecognised-params": false, + "validationLenientMode": false, + "validation-lenient-mode": false, + "validationSchemaIgnoreParams": "genomes,igenomes_base,fasta", + "validation-schema-ignore-params": "genomes,igenomes_base,fasta", + "validationShowHiddenParams": false, + "validation-show-hidden-params": false, + "validate_params": true +} \ No newline at end of file From 421a6d474562b55e24a8337cc8f77ecce42268f6 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 May 2024 11:16:00 +0200 Subject: [PATCH 143/341] Remove accidentally included `.nf-test` files --- .gitignore | 1 + .../meta/assets/adaptivecard.json | 67 -- .../meta/assets/email_template.html | 53 -- .../meta/assets/email_template.txt | 39 -- .../assets/methods_description_template.yml | 28 - .../meta/assets/multiqc_config.yml | 22 - .../meta/assets/nf-core-funcscan_logo.png | Bin 18194 -> 0 bytes .../assets/nf-core-funcscan_logo_light.png | Bin 74373 -> 0 bytes .../meta/assets/samplesheet.csv | 3 - .../meta/assets/schema_input.json | 28 - .../meta/assets/sendmail_template.txt | 53 -- .../meta/assets/slackreport.json | 34 - .../meta/bin/ampcombi_download.py | 78 --- .../meta/bin/comBGC.py | 659 ------------------ .../meta/bin/merge_taxonomy.py | 231 ------ .../meta/assets/adaptivecard.json | 67 -- .../meta/assets/email_template.html | 53 -- .../meta/assets/email_template.txt | 39 -- .../assets/methods_description_template.yml | 28 - 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.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err delete mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out delete mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv delete mode 100644 .nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json diff --git a/.gitignore b/.gitignore index 5124c9ac..2eef655b 100644 --- a/.gitignore +++ b/.gitignore @@ -6,3 +6,4 @@ results/ testing/ testing* *.pyc +.nf-test* diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/adaptivecard.json b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/adaptivecard.json deleted file mode 100644 index 123acaa9..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/adaptivecard.json +++ /dev/null @@ -1,67 +0,0 @@ -{ - "type": "message", - "attachments": [ - { - "contentType": "application/vnd.microsoft.card.adaptive", - "contentUrl": null, - "content": { - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "msteams": { - "width": "Full" - }, - "type": "AdaptiveCard", - "version": "1.2", - "body": [ - { - "type": "TextBlock", - "size": "Large", - "weight": "Bolder", - "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", - "text": "nf-core/funcscan v${version} - ${runName}", - "wrap": true - }, - { - "type": "TextBlock", - "spacing": "None", - "text": "Completed at ${dateComplete} (duration: ${duration})", - "isSubtle": true, - "wrap": true - }, - { - "type": "TextBlock", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", - "wrap": true - }, - { - "type": "TextBlock", - "text": "The command used to launch the workflow was as follows:", - "wrap": true - }, - { - "type": "TextBlock", - "text": "${commandLine}", - "isSubtle": true, - "wrap": true - } - ], - "actions": [ - { - "type": "Action.ShowCard", - "title": "Pipeline Configuration", - "card": { - "type": "AdaptiveCard", - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "body": [ - { - "type": "FactSet", - "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> - ] - } - ] - } - } - ] - } - } - ] -} diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.html b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.html deleted file mode 100644 index 062c157e..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.html +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - nf-core/funcscan Pipeline Report - - -

     - - - diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.txt b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.txt deleted file mode 100644 index 5c9bd9d5..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/email_template.txt +++ /dev/null @@ -1,39 +0,0 @@ ----------------------------------------------------- - ,--./,-. - ___ __ __ __ ___ /,-._.--~\\ - |\\ | |__ __ / ` / \\ |__) |__ } { - | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, - `._,._,' - nf-core/funcscan ${version} ----------------------------------------------------- -Run Name: $runName - -<% if (success){ - out << "## nf-core/funcscan execution completed successfully! ##" -} else { - out << """#################################################### -## nf-core/funcscan execution completed unsuccessfully! ## -#################################################### -The exit status of the task that caused the workflow execution to fail was: $exitStatus. -The full error message was: - -${errorReport} -""" -} %> - - -The workflow was completed at $dateComplete (duration: $duration) - -The command used to launch the workflow was as follows: - - $commandLine - - - -Pipeline Configuration: ------------------------ -<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> - --- -nf-core/funcscan -https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/methods_description_template.yml b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/methods_description_template.yml deleted file mode 100644 index 87a39964..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/methods_description_template.yml +++ /dev/null @@ -1,28 +0,0 @@ -id: "nf-core-funcscan-methods-description" -description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." -section_name: "nf-core/funcscan Methods Description" -section_href: "https://github.com/nf-core/funcscan" -plot_type: "html" -## Inject any metadata in the Nextflow '${workflow}' object -data: | -

    Methods

    -

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    -

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    - 
    ${workflow.commandLine}
    -

    ${tool_citations}

    -

    References

    -
      -
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • -
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • -
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • -
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • - ${tool_bibliography} -
    -
    -
    Notes:
    -
      - ${nodoi_text} -
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • -
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • -
    -
    diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/multiqc_config.yml b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/multiqc_config.yml deleted file mode 100644 index efe5277c..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/multiqc_config.yml +++ /dev/null @@ -1,22 +0,0 @@ -report_comment: > - This report has been generated by the nf-core/funcscan - analysis pipeline. For information about how to interpret these results, please see the - documentation. -report_section_order: - "nf-core-funcscan-methods-description": - order: -1000 - software_versions: - order: -1001 - "nf-core-funcscan-summary": - order: -1002 - -export_plots: true - -disable_version_detection: true - -custom_logo: "nf-core-funcscan_logo_flat_light.png" -custom_logo_url: https://nf-co.re/funcscan -custom_logo_title: "nf-core/funcscan" - -## Tool specific configuration -prokka_fn_snames: True diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/nf-core-funcscan_logo.png b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/nf-core-funcscan_logo.png deleted file mode 100644 index 9c8fb0401e3c5417e028dce2f309a10edaf7c27e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 18194 zcmXwB1zc21+h3%+yF(D^URpvyLQs)z1f;u{ZX_&18c~$)?nXMKo28NN{${W5=TE&} z;Ka_Ed7gjGiBx}~fQvBIoYwne=r>tbzC42ybi=4 zq<9WIY6ye@@?2gzadSjl&VYb5 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b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/slackreport.json deleted file mode 100644 index b2459e0b..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets/slackreport.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "attachments": [ - { - "fallback": "Plain-text summary of the attachment.", - "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/funcscan ${version} - ${runName}", - "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", - "fields": [ - { - "title": "Command used to launch the workflow", - "value": "```${commandLine}```", - "short": false - } - <% - if (!success) { %> - , - { - "title": "Full error message", - "value": "```${errorReport}```", - "short": false - }, - { - "title": "Pipeline configuration", - "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? ("_${k}_: " + v.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM))) : "_${k}_: ${v}") ) }.join(",\n") %>", - "short": false - } - <% } - %> - ], - "footer": "Completed at <% out << dateComplete.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM)) %> (duration: ${duration})" - } - ] -} diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/ampcombi_download.py b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/ampcombi_download.py deleted file mode 100755 index dd1373ce..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/ampcombi_download.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python3 - -######################################### -# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo) -# File: amp_database.py -# Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py -# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py -# Download Date: 2023-03-08, commit: a75bc00c -# This source code is licensed under the MIT license -######################################### - -# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond - -import pandas as pd -import requests -import os -from datetime import datetime -import subprocess -from Bio import SeqIO -import tempfile -import shutil - - -######################################## -# FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT -######################################### -def download_DRAMP(db): - ##Download the (table) file and store it in a results directory - url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx" - r = requests.get(url, allow_redirects=True) - with open(db + "/" + "general_amps.xlsx", "wb") as f: - f.write(r.content) - ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded - date = datetime.now().strftime("%Y_%m_%d") - ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx") - ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t") - ##Download the (fasta) file and store it in a results directory - urlfasta = ( - "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta" - ) - z = requests.get(urlfasta) - fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta") - with open(fasta_path, "wb") as f: - f.write(z.content) - ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets) - new_fasta = db + "/" + f"general_amps_{date}_clean.fasta" - seq_record = SeqIO.parse(open(fasta_path), "fasta") - with open(new_fasta, "w") as f: - for record in seq_record: - id, sequence = record.id, str(record.seq) - letters = [ - "A", - "C", - "D", - "E", - "F", - "G", - "H", - "I", - "K", - "L", - "M", - "N", - "P", - "Q", - "R", - "S", - "T", - "V", - "W", - "Y", - ] - new = "".join(i for i in sequence if i in letters) - f.write(">" + id + "\n" + new + "\n") - return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx") - - -download_DRAMP("amp_ref_database") diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/comBGC.py b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/comBGC.py deleted file mode 100755 index 3afd6aec..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/comBGC.py +++ /dev/null @@ -1,659 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Jasmin Frangenberg and released under the MIT license. -# See below for full license text. - -from Bio import SeqIO -import pandas as pd -import argparse -import os -import re - -""" -=============================================================================== -MIT License -=============================================================================== - -Copyright (c) 2023 Jasmin Frangenberg - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -SOFTWARE. -""" - -tool_version = "0.6.1" -welcome = """\ - ........................ - * comBGC v.{version} * - ........................ - This tool aggregates the results of BGC prediction tools: - antiSMASH, deepBGC, and GECCO - For detailed usage documentation please refer - to https://nf-co.re/funcscan - .........................................................""".format( - version=tool_version -) - -# Initialize parser -parser = argparse.ArgumentParser( - prog="comBGC", - formatter_class=argparse.RawTextHelpFormatter, - description=(welcome), - add_help=True, -) - -# Input options -parser.add_argument( - "-i", - "--input", - metavar="PATH(s)", - dest="input", - nargs="*", - help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO -these can be: -- antiSMASH: .gbk and (optional) knownclusterblast/ directory -- DeepBGC: .bgc.tsv -- GECCO: .clusters.tsv -Note: Please provide files from a single sample only. If you would like to -summarize multiple samples, please see the --antismash_multiple_samples flag.""", -) -parser.add_argument( - "-o", - "--outdir", - metavar="PATH", - dest="outdir", - nargs="?", - help="directory for comBGC output. Default: current directory", - type=str, - default=".", -) -parser.add_argument( - "-a", - "--antismash_multiple_samples", - metavar="PATH", - dest="antismash_multiple_samples", - nargs="?", - help="""directory of antiSMASH output. Should contain subfolders (one per -sample). Can only be used if --input is not specified.""", - type=str, -) -parser.add_argument( - "-vv", "--verbose", help="increase output verbosity", action="store_true" -) -parser.add_argument( - "-v", "--version", help="show version number and exit", action="store_true" -) - -# Get command line arguments -args = parser.parse_args() - -# Assign input arguments to variables -input = args.input -dir_antismash = args.antismash_multiple_samples -outdir = args.outdir -verbose = args.verbose -version = args.version - -if version: - exit("comBGC {version}".format(version=tool_version)) - -input_antismash = [] -input_deepbgc = [] -input_gecco = [] - -# Assign input files to respective tools -if input: - for path in input: - if path.endswith(".gbk"): - with open(path) as infile: - for line in infile: - if re.search("##GECCO-Data-START##", line): - input_gecco.append(path) - break - elif re.search("##antiSMASH-Data-START##", line): - input_antismash.append(path) - break - elif path.endswith("bgc.tsv"): - input_deepbgc = path - elif path.endswith("clusters.tsv"): - input_gecco.append(path) - elif path.endswith("knownclusterblast/"): - input_antismash.append(path) - -if input and dir_antismash: - exit( - "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." - ) - -# Make sure that at least one input argument is given -if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): - exit( - "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" - ) - -######################## -# ANTISMASH FUNCTIONS -######################## - - -def prepare_multisample_input_antismash(antismash_dir): - """ - Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) - """ - sample_paths = [] - for root, subdirs, files in os.walk(antismash_dir): - antismash_file = "/".join([root, "index.html"]) - if os.path.exists(antismash_file): - sample = root.split("/")[-1] - gbk_path = "/".join([root, sample]) + ".gbk" - kkb_path = "/".join([root, "knownclusterblast"]) - if os.path.exists(kkb_path): - sample_paths.append([gbk_path, kkb_path]) - else: - sample_paths.append([gbk_path]) - return sample_paths - - -def parse_knownclusterblast(kcb_file_path): - """ - Extract MIBiG IDs from knownclusterblast TXT file. - """ - - with open(kcb_file_path) as kcb_file: - hits = 0 - MIBiG_IDs = [] - - for line in kcb_file: - if line == "Significant hits: \n" and not hits: - hits = 1 # Indicating that the following lines contain relevant information - elif line == "\n" and hits: - break - elif line != "Significant hits: \n" and hits: - MIBiG_ID = re.search("(BGC\d+)", line).group(1) - MIBiG_IDs.append(MIBiG_ID) - return MIBiG_IDs - - -def antismash_workflow(antismash_paths): - """ - Create data frame with aggregated antiSMASH output: - - Open summary GBK and grab relevant information. - - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. - - Return data frame with aggregated info. - """ - - antismash_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - antismash_out = pd.DataFrame(columns=antismash_sum_cols) - - CDS_ID = [] - CDS_count = 0 - - # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) - kcb_path = [] - for path in antismash_paths: - if re.search("knownclusterblast", path): - kcb_path = re.search(".*knownclusterblast.*", path).group() - else: - gbk_path = path - - kcb_files = [] - if kcb_path: - kcb_files = [ - file - for file in os.listdir(kcb_path) - if file.startswith("c") and file.endswith(".txt") - ] - - # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ - -2 - ] # Assuming file name equals sample name - if verbose: - print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") - - with open(gbk_path) as gbk: - for record in SeqIO.parse( - gbk, "genbank" - ): # GBK records are contigs in this case - # Initiate variables per contig - cluster_num = 1 - antismash_out_line = {} - Contig_ID = record.id - Product_class = "" - BGC_complete = "" - BGC_start = "" - BGC_end = "" - BGC_length = "" - PFAM_domains = [] - MIBiG_ID = "NA" - - for feature in record.features: - # Extract relevant infos from the first protocluster feature from the contig record - if feature.type == "protocluster": - if ( - antismash_out_line - ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { # Create dictionary of BGC info - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - antismash_out_line = {} - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - # Extract all the BGC info - Product_class = feature.qualifiers["product"] - for i in range(len(Product_class)): - Product_class[i] = ( - Product_class[i][0].upper() + Product_class[i][1:] - ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide - - if feature.qualifiers["contig_edge"] == ["True"]: - BGC_complete = "No" - elif feature.qualifiers["contig_edge"] == ["False"]: - BGC_complete = "Yes" - - BGC_start = ( - feature.location.start + 1 - ) # +1 because zero-based start position - BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start + 1 - - # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs - if kcb_files: - print(kcb_files) - kcb_file = "{}_c{}.txt".format( - record.id, str(cluster_num) - ) # Check if this filename is among the knownclusterblast files - if kcb_file in kcb_files: - MIBiG_IDs = ";".join( - parse_knownclusterblast( - os.path.join(kcb_path, kcb_file) - ) - ) - if MIBiG_IDs != "": - MIBiG_ID = MIBiG_IDs - cluster_num += 1 - - # Count functional CDSs (no pseudogenes) and get the PFAM annotation - elif ( - feature.type == "CDS" - and "translation" in feature.qualifiers.keys() - and BGC_start != "" - ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if ( - feature.location.end <= BGC_end - ): # Make sure CDS is within the current BGC region - if "locus_tag" in feature.qualifiers: - CDS_ID.append(feature.qualifiers["locus_tag"][0]) - CDS_count += 1 - if "sec_met_domain" in feature.qualifiers.keys(): - for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search( - "(.+) \(E-value", PFAM_domain - ).group(1) - PFAM_domains.append(PFAM_domain_name) - - # Create dictionary of BGC info - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - - if BGC_start != "": # Only keep records with BGCs - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - if verbose: - print("Done.") - return antismash_out - - -######################## -# DEEPBGC FUNCTIONS -######################## - - -def deepbgc_workflow(deepbgc_path): - """ - Create data frame with aggregated deepBGC output. - """ - - if verbose: - print("\nParsing deepBGC file\n... ", end="") - - # Prepare input and output columns - deepbgc_map_dict = { - "sequence_id": "Contig_ID", - "nucl_start": "BGC_start", - "nucl_end": "BGC_end", - "nucl_length": "BGC_length", - "num_proteins": "CDS_count", - "deepbgc_score": "BGC_probability", - "product_class": "Product_class", - "protein_ids": "CDS_ID", - "pfam_ids": "PFAM_domains", - } - deepbgc_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - deepbgc_unused_cols = [ - "detector_version", - "detector_label", - "bgc_candidate_id", - "num_domains", - "num_bio_domains", - "product_activity", - "antibacterial", - "cytotoxic", - "inhibitor", - "antifungal", - "Alkaloid", - "NRP", - "Other", - "Polyketide", - "RiPP", - "Saccharide", - "Terpene", - "bio_pfam_ids", - ] - - # Grab deepBGC sample ID - sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] - - # Initiate dataframe - deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) - - # Add relevant deepBGC output columns per BGC - deepbgc_df = ( - pd.read_csv(deepbgc_path, sep="\t") - .drop(deepbgc_unused_cols, axis=1) - .rename(columns=deepbgc_map_dict) - ) - deepbgc_df["Sample_ID"] = sample - deepbgc_df["Prediction_tool"] = "deepBGC" - deepbgc_df["BGC_complete"] = "NA" - deepbgc_df["MIBiG_ID"] = "NA" - deepbgc_df["InterPro_ID"] = "NA" - - # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names - deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) - - # Return data frame with ordered columns - deepbgc_out = deepbgc_out[deepbgc_sum_cols] - if verbose: - print("Done.") - return deepbgc_out - - -######################## -# GECCO FUNCTIONS -######################## - - -def getInterProID(gbk_path): - """ - Retrieve InterPro IDs from GECCO GBK file. - """ - - with open(gbk_path) as gbk: - ip_ids = [] - id_pattern = 'InterPro\:(.*)"' - - for line in gbk: - if line.find("InterPro:") != -1: - new_id = re.search(id_pattern, line).group(1) - ip_ids.append(new_id) - ipids_str = ";".join(map(str, ip_ids)) - return ipids_str - - -def gecco_workflow(gecco_paths): - """ - Create data frame with aggregated GECCO output. - """ - - if verbose: - print("\nParsing GECCO files\n... ", end="") - - # GECCO output columns that can be mapped (comBGC:GECCO) - map_dict = { - "sequence_id": "Contig_ID", - "bgc_id": "cluster_id", - "type": "Product_class", - "average_p": "BGC_probability", - "start": "BGC_start", - "end": "BGC_end", - "domains": "PFAM_domains", - "proteins": "CDS_ID", - } - summary_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - unused_cols = [ - "max_p", - "alkaloid_probability", - "polyketide_probability", - "ripp_probability", - "saccharide_probability", - "terpene_probability", - "nrp_probability", - ] - - tsv_path = "" - gbk_paths = [] - - for path in gecco_paths: - if path.endswith(".tsv"): - tsv_path = path - else: - gbk_paths.append(path) - - # Initiate dataframe - gecco_out = pd.DataFrame(columns=summary_cols) - - # Add sample information - sample = tsv_path.split("/")[-1].split(".")[0] - gecco_df = ( - pd.read_csv(tsv_path, sep="\t") - .drop(unused_cols, axis=1) - .rename(columns=map_dict) - ) - - # Fill columns (1 row per BGC) - gecco_df["Sample_ID"] = sample - gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] - gecco_df["CDS_count"] = [ - len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) - ] # Number of contigs in 'Annotation_ID' - gecco_df["Prediction_tool"] = "GECCO" - - # Add column 'InterPro_ID' - for gbk_path in gbk_paths: - bgc_id = gbk_path.split("/")[-1][0:-4] - gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( - gbk_path - ) - - # Add empty columns with no output from GECCO - gecco_df["BGC_complete"] = "NA" - gecco_df["MIBiG_ID"] = "NA" - gecco_out = pd.concat([gecco_out, gecco_df]) - - # Fill all empty cells with NA - for row in range(len(gecco_df["PFAM_domains"])): - if gecco_out["PFAM_domains"].isnull().values[row]: - gecco_out.loc[row, "PFAM_domains"] = "NA" - - # Return data frame with ordered columns - gecco_out = gecco_out[summary_cols] - - if verbose: - print("Done.") - - return gecco_out - - -######################## -# MAIN -######################## - -if __name__ == "__main__": - if input_antismash: - tools = { - "antiSMASH": input_antismash, - "deepBGC": input_deepbgc, - "GECCO": input_gecco, - } - elif dir_antismash: - tools = {"antiSMASH": dir_antismash} - else: - tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} - - tools_provided = {} - - for tool in tools.keys(): - if tools[tool]: - tools_provided[tool] = tools[tool] - - if verbose: - print(welcome) - print("\nYou provided input for: " + ", ".join(tools_provided.keys())) - - # Aggregate BGC information into data frame - summary_antismash = pd.DataFrame() - summary_deepbgc = pd.DataFrame() - summary_gecco = pd.DataFrame() - - for tool in tools_provided.keys(): - if tool == "antiSMASH": - if dir_antismash: - antismash_paths = prepare_multisample_input_antismash(dir_antismash) - for input_antismash in antismash_paths: - summary_antismash_temp = antismash_workflow(input_antismash) - summary_antismash = pd.concat( - [summary_antismash, summary_antismash_temp] - ) - else: - summary_antismash = antismash_workflow(input_antismash) - elif tool == "deepBGC": - summary_deepbgc = deepbgc_workflow(input_deepbgc) - elif tool == "GECCO": - summary_gecco = gecco_workflow(input_gecco) - - # Summarize and sort data frame - summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) - summary_all.sort_values( - by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], - axis=0, - inplace=True, - ) - - # Rearrange and rename the columns in the summary df - summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] - summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) - - # Write results to TSV - if not os.path.exists(outdir): - os.makedirs(outdir) - summary_all.to_csv( - os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False - ) - print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py b/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py deleted file mode 100755 index 14ea73a1..00000000 --- a/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin/merge_taxonomy.py +++ /dev/null @@ -1,231 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Anan Ibrahim and released under the MIT license. -# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. -# Date: March 2024 -# Version: 0.1.0 - -# Required modules -import sys -import os -import pandas as pd -import numpy as np -import argparse - -tool_version = "0.1.0" -######################################### -# TOP LEVEL: AMPCOMBI -######################################### -parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, - usage='%(prog)s [options]', - description=('''\ - ............................................................................. - *merge_taxonomy* - ............................................................................. - This script merges all three funcscan workflows with - MMseqs2 taxonomy results. This is done in three submodules that can be - activated seperately. - .............................................................................'''), - epilog='''Thank you for running taxonomy_merge!''', - add_help=True) -parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) - -######################################### -# SUBPARSERS -######################################### -subparsers = parser.add_subparsers(required=True) - -######################################### -# SUBPARSER: AMPCOMBI -######################################### -ampcombi_parser = subparsers.add_parser('ampcombi_taxa') - -ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='ampcombi_complete_summary.csv') -ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: COMBGC -######################################### -combgc_parser = subparsers.add_parser('combgc_taxa') - -combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='combgc_complete_summary.csv') -combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: HAMRONIZATION -######################################### -hamronization_parser = subparsers.add_parser('hamronization_taxa') - -hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='hamronization_complete_summary.csv') -hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# TAXONOMY -######################################### -def reformat_mmseqs_taxonomy(mmseqs_taxonomy): - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) - # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) - mmseqs2_df['mmseqs_lineage_contig'].unique() - # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** - for i, row in mmseqs2_df.iterrows(): - lineage = str(row['mmseqs_lineage_contig']) - if 'Eukaryota' in lineage or 'root' in lineage: - mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan - # insert the sample name in the first column according to the file basename - file_basename = os.path.basename(mmseqs_taxonomy) - filename = os.path.splitext(file_basename)[0] - mmseqs2_df.insert(0, 'sample_id', filename) - return mmseqs2_df - -######################################### -# FUNCTION: AMPCOMBI -######################################### -def ampcombi_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - ampcombi = args.amp - taxa_list = args.taxa1 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: COMBGC -######################################### -def combgc_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - combgc = args.bgc - taxa_list = args.taxa2 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(combgc, sep='\t') - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: HAMRONIZATION -######################################### -def hamronization_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - hamronization = args.arg - taxa_list = args.taxa3 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(hamronization, sep='\t') - # rename the columns - tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) - # reorder the columns - new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] - tool_df = tool_df.reindex(columns=new_order) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# SUBPARSERS: DEFAULT -######################################### -ampcombi_parser.set_defaults(func=ampcombi_taxa) -combgc_parser.set_defaults(func=combgc_taxa) -hamronization_parser.set_defaults(func=hamronization_taxa) - -if __name__ == '__main__': - args = parser.parse_args() - args.func(args) # call the default function diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json deleted file mode 100644 index 123acaa9..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/adaptivecard.json +++ /dev/null @@ -1,67 +0,0 @@ -{ - "type": "message", - "attachments": [ - { - "contentType": "application/vnd.microsoft.card.adaptive", - "contentUrl": null, - "content": { - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "msteams": { - "width": "Full" - }, - "type": "AdaptiveCard", - "version": "1.2", - "body": [ - { - "type": "TextBlock", - "size": "Large", - "weight": "Bolder", - "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", - "text": "nf-core/funcscan v${version} - ${runName}", - "wrap": true - }, - { - "type": "TextBlock", - "spacing": "None", - "text": "Completed at ${dateComplete} (duration: ${duration})", - "isSubtle": true, - "wrap": true - }, - { - "type": "TextBlock", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", - "wrap": true - }, - { - "type": "TextBlock", - "text": "The command used to launch the workflow was as follows:", - "wrap": true - }, - { - "type": "TextBlock", - "text": "${commandLine}", - "isSubtle": true, - "wrap": true - } - ], - "actions": [ - { - "type": "Action.ShowCard", - "title": "Pipeline Configuration", - "card": { - "type": "AdaptiveCard", - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "body": [ - { - "type": "FactSet", - "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> - ] - } - ] - } - } - ] - } - } - ] -} diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html deleted file mode 100644 index 062c157e..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.html +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - nf-core/funcscan Pipeline Report - - -

     - - - diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt deleted file mode 100644 index 5c9bd9d5..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/email_template.txt +++ /dev/null @@ -1,39 +0,0 @@ ----------------------------------------------------- - ,--./,-. - ___ __ __ __ ___ /,-._.--~\\ - |\\ | |__ __ / ` / \\ |__) |__ } { - | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, - `._,._,' - nf-core/funcscan ${version} ----------------------------------------------------- -Run Name: $runName - -<% if (success){ - out << "## nf-core/funcscan execution completed successfully! ##" -} else { - out << """#################################################### -## nf-core/funcscan execution completed unsuccessfully! ## -#################################################### -The exit status of the task that caused the workflow execution to fail was: $exitStatus. -The full error message was: - -${errorReport} -""" -} %> - - -The workflow was completed at $dateComplete (duration: $duration) - -The command used to launch the workflow was as follows: - - $commandLine - - - -Pipeline Configuration: ------------------------ -<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> - --- -nf-core/funcscan -https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml deleted file mode 100644 index 87a39964..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/methods_description_template.yml +++ /dev/null @@ -1,28 +0,0 @@ -id: "nf-core-funcscan-methods-description" -description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." -section_name: "nf-core/funcscan Methods Description" -section_href: "https://github.com/nf-core/funcscan" -plot_type: "html" -## Inject any metadata in the Nextflow '${workflow}' object -data: | -

    Methods

    -

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    -

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    - 
    ${workflow.commandLine}
    -

    ${tool_citations}

    -

    References

    -
      -
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • -
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • -
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • -
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • - ${tool_bibliography} -
    -
    -
    Notes:
    -
      - ${nodoi_text} -
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • -
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • -
    -
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b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/slackreport.json deleted file mode 100644 index b2459e0b..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets/slackreport.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "attachments": [ - { - "fallback": "Plain-text summary of the attachment.", - "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/funcscan ${version} - ${runName}", - "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", - "fields": [ - { - "title": "Command used to launch the workflow", - "value": "```${commandLine}```", - "short": false - } - <% - if (!success) { %> - , - { - "title": "Full error message", - "value": "```${errorReport}```", - "short": false - }, - { - "title": "Pipeline configuration", - "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? ("_${k}_: " + v.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM))) : "_${k}_: ${v}") ) }.join(",\n") %>", - "short": false - } - <% } - %> - ], - "footer": "Completed at <% out << dateComplete.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM)) %> (duration: ${duration})" - } - ] -} diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/ampcombi_download.py b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/ampcombi_download.py deleted file mode 100755 index dd1373ce..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/ampcombi_download.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python3 - -######################################### -# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo) -# File: amp_database.py -# Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py -# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py -# Download Date: 2023-03-08, commit: a75bc00c -# This source code is licensed under the MIT license -######################################### - -# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond - -import pandas as pd -import requests -import os -from datetime import datetime -import subprocess -from Bio import SeqIO -import tempfile -import shutil - - -######################################## -# FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT -######################################### -def download_DRAMP(db): - ##Download the (table) file and store it in a results directory - url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx" - r = requests.get(url, allow_redirects=True) - with open(db + "/" + "general_amps.xlsx", "wb") as f: - f.write(r.content) - ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded - date = datetime.now().strftime("%Y_%m_%d") - ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx") - ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t") - ##Download the (fasta) file and store it in a results directory - urlfasta = ( - "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta" - ) - z = requests.get(urlfasta) - fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta") - with open(fasta_path, "wb") as f: - f.write(z.content) - ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets) - new_fasta = db + "/" + f"general_amps_{date}_clean.fasta" - seq_record = SeqIO.parse(open(fasta_path), "fasta") - with open(new_fasta, "w") as f: - for record in seq_record: - id, sequence = record.id, str(record.seq) - letters = [ - "A", - "C", - "D", - "E", - "F", - "G", - "H", - "I", - "K", - "L", - "M", - "N", - "P", - "Q", - "R", - "S", - "T", - "V", - "W", - "Y", - ] - new = "".join(i for i in sequence if i in letters) - f.write(">" + id + "\n" + new + "\n") - return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx") - - -download_DRAMP("amp_ref_database") diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/comBGC.py b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/comBGC.py deleted file mode 100755 index 3afd6aec..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/comBGC.py +++ /dev/null @@ -1,659 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Jasmin Frangenberg and released under the MIT license. -# See below for full license text. - -from Bio import SeqIO -import pandas as pd -import argparse -import os -import re - -""" -=============================================================================== -MIT License -=============================================================================== - -Copyright (c) 2023 Jasmin Frangenberg - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -SOFTWARE. -""" - -tool_version = "0.6.1" -welcome = """\ - ........................ - * comBGC v.{version} * - ........................ - This tool aggregates the results of BGC prediction tools: - antiSMASH, deepBGC, and GECCO - For detailed usage documentation please refer - to https://nf-co.re/funcscan - .........................................................""".format( - version=tool_version -) - -# Initialize parser -parser = argparse.ArgumentParser( - prog="comBGC", - formatter_class=argparse.RawTextHelpFormatter, - description=(welcome), - add_help=True, -) - -# Input options -parser.add_argument( - "-i", - "--input", - metavar="PATH(s)", - dest="input", - nargs="*", - help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO -these can be: -- antiSMASH: .gbk and (optional) knownclusterblast/ directory -- DeepBGC: .bgc.tsv -- GECCO: .clusters.tsv -Note: Please provide files from a single sample only. If you would like to -summarize multiple samples, please see the --antismash_multiple_samples flag.""", -) -parser.add_argument( - "-o", - "--outdir", - metavar="PATH", - dest="outdir", - nargs="?", - help="directory for comBGC output. Default: current directory", - type=str, - default=".", -) -parser.add_argument( - "-a", - "--antismash_multiple_samples", - metavar="PATH", - dest="antismash_multiple_samples", - nargs="?", - help="""directory of antiSMASH output. Should contain subfolders (one per -sample). Can only be used if --input is not specified.""", - type=str, -) -parser.add_argument( - "-vv", "--verbose", help="increase output verbosity", action="store_true" -) -parser.add_argument( - "-v", "--version", help="show version number and exit", action="store_true" -) - -# Get command line arguments -args = parser.parse_args() - -# Assign input arguments to variables -input = args.input -dir_antismash = args.antismash_multiple_samples -outdir = args.outdir -verbose = args.verbose -version = args.version - -if version: - exit("comBGC {version}".format(version=tool_version)) - -input_antismash = [] -input_deepbgc = [] -input_gecco = [] - -# Assign input files to respective tools -if input: - for path in input: - if path.endswith(".gbk"): - with open(path) as infile: - for line in infile: - if re.search("##GECCO-Data-START##", line): - input_gecco.append(path) - break - elif re.search("##antiSMASH-Data-START##", line): - input_antismash.append(path) - break - elif path.endswith("bgc.tsv"): - input_deepbgc = path - elif path.endswith("clusters.tsv"): - input_gecco.append(path) - elif path.endswith("knownclusterblast/"): - input_antismash.append(path) - -if input and dir_antismash: - exit( - "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." - ) - -# Make sure that at least one input argument is given -if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): - exit( - "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" - ) - -######################## -# ANTISMASH FUNCTIONS -######################## - - -def prepare_multisample_input_antismash(antismash_dir): - """ - Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) - """ - sample_paths = [] - for root, subdirs, files in os.walk(antismash_dir): - antismash_file = "/".join([root, "index.html"]) - if os.path.exists(antismash_file): - sample = root.split("/")[-1] - gbk_path = "/".join([root, sample]) + ".gbk" - kkb_path = "/".join([root, "knownclusterblast"]) - if os.path.exists(kkb_path): - sample_paths.append([gbk_path, kkb_path]) - else: - sample_paths.append([gbk_path]) - return sample_paths - - -def parse_knownclusterblast(kcb_file_path): - """ - Extract MIBiG IDs from knownclusterblast TXT file. - """ - - with open(kcb_file_path) as kcb_file: - hits = 0 - MIBiG_IDs = [] - - for line in kcb_file: - if line == "Significant hits: \n" and not hits: - hits = 1 # Indicating that the following lines contain relevant information - elif line == "\n" and hits: - break - elif line != "Significant hits: \n" and hits: - MIBiG_ID = re.search("(BGC\d+)", line).group(1) - MIBiG_IDs.append(MIBiG_ID) - return MIBiG_IDs - - -def antismash_workflow(antismash_paths): - """ - Create data frame with aggregated antiSMASH output: - - Open summary GBK and grab relevant information. - - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. - - Return data frame with aggregated info. - """ - - antismash_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - antismash_out = pd.DataFrame(columns=antismash_sum_cols) - - CDS_ID = [] - CDS_count = 0 - - # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) - kcb_path = [] - for path in antismash_paths: - if re.search("knownclusterblast", path): - kcb_path = re.search(".*knownclusterblast.*", path).group() - else: - gbk_path = path - - kcb_files = [] - if kcb_path: - kcb_files = [ - file - for file in os.listdir(kcb_path) - if file.startswith("c") and file.endswith(".txt") - ] - - # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ - -2 - ] # Assuming file name equals sample name - if verbose: - print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") - - with open(gbk_path) as gbk: - for record in SeqIO.parse( - gbk, "genbank" - ): # GBK records are contigs in this case - # Initiate variables per contig - cluster_num = 1 - antismash_out_line = {} - Contig_ID = record.id - Product_class = "" - BGC_complete = "" - BGC_start = "" - BGC_end = "" - BGC_length = "" - PFAM_domains = [] - MIBiG_ID = "NA" - - for feature in record.features: - # Extract relevant infos from the first protocluster feature from the contig record - if feature.type == "protocluster": - if ( - antismash_out_line - ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { # Create dictionary of BGC info - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - antismash_out_line = {} - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - # Extract all the BGC info - Product_class = feature.qualifiers["product"] - for i in range(len(Product_class)): - Product_class[i] = ( - Product_class[i][0].upper() + Product_class[i][1:] - ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide - - if feature.qualifiers["contig_edge"] == ["True"]: - BGC_complete = "No" - elif feature.qualifiers["contig_edge"] == ["False"]: - BGC_complete = "Yes" - - BGC_start = ( - feature.location.start + 1 - ) # +1 because zero-based start position - BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start + 1 - - # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs - if kcb_files: - print(kcb_files) - kcb_file = "{}_c{}.txt".format( - record.id, str(cluster_num) - ) # Check if this filename is among the knownclusterblast files - if kcb_file in kcb_files: - MIBiG_IDs = ";".join( - parse_knownclusterblast( - os.path.join(kcb_path, kcb_file) - ) - ) - if MIBiG_IDs != "": - MIBiG_ID = MIBiG_IDs - cluster_num += 1 - - # Count functional CDSs (no pseudogenes) and get the PFAM annotation - elif ( - feature.type == "CDS" - and "translation" in feature.qualifiers.keys() - and BGC_start != "" - ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if ( - feature.location.end <= BGC_end - ): # Make sure CDS is within the current BGC region - if "locus_tag" in feature.qualifiers: - CDS_ID.append(feature.qualifiers["locus_tag"][0]) - CDS_count += 1 - if "sec_met_domain" in feature.qualifiers.keys(): - for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search( - "(.+) \(E-value", PFAM_domain - ).group(1) - PFAM_domains.append(PFAM_domain_name) - - # Create dictionary of BGC info - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - - if BGC_start != "": # Only keep records with BGCs - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - if verbose: - print("Done.") - return antismash_out - - -######################## -# DEEPBGC FUNCTIONS -######################## - - -def deepbgc_workflow(deepbgc_path): - """ - Create data frame with aggregated deepBGC output. - """ - - if verbose: - print("\nParsing deepBGC file\n... ", end="") - - # Prepare input and output columns - deepbgc_map_dict = { - "sequence_id": "Contig_ID", - "nucl_start": "BGC_start", - "nucl_end": "BGC_end", - "nucl_length": "BGC_length", - "num_proteins": "CDS_count", - "deepbgc_score": "BGC_probability", - "product_class": "Product_class", - "protein_ids": "CDS_ID", - "pfam_ids": "PFAM_domains", - } - deepbgc_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - deepbgc_unused_cols = [ - "detector_version", - "detector_label", - "bgc_candidate_id", - "num_domains", - "num_bio_domains", - "product_activity", - "antibacterial", - "cytotoxic", - "inhibitor", - "antifungal", - "Alkaloid", - "NRP", - "Other", - "Polyketide", - "RiPP", - "Saccharide", - "Terpene", - "bio_pfam_ids", - ] - - # Grab deepBGC sample ID - sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] - - # Initiate dataframe - deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) - - # Add relevant deepBGC output columns per BGC - deepbgc_df = ( - pd.read_csv(deepbgc_path, sep="\t") - .drop(deepbgc_unused_cols, axis=1) - .rename(columns=deepbgc_map_dict) - ) - deepbgc_df["Sample_ID"] = sample - deepbgc_df["Prediction_tool"] = "deepBGC" - deepbgc_df["BGC_complete"] = "NA" - deepbgc_df["MIBiG_ID"] = "NA" - deepbgc_df["InterPro_ID"] = "NA" - - # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names - deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) - - # Return data frame with ordered columns - deepbgc_out = deepbgc_out[deepbgc_sum_cols] - if verbose: - print("Done.") - return deepbgc_out - - -######################## -# GECCO FUNCTIONS -######################## - - -def getInterProID(gbk_path): - """ - Retrieve InterPro IDs from GECCO GBK file. - """ - - with open(gbk_path) as gbk: - ip_ids = [] - id_pattern = 'InterPro\:(.*)"' - - for line in gbk: - if line.find("InterPro:") != -1: - new_id = re.search(id_pattern, line).group(1) - ip_ids.append(new_id) - ipids_str = ";".join(map(str, ip_ids)) - return ipids_str - - -def gecco_workflow(gecco_paths): - """ - Create data frame with aggregated GECCO output. - """ - - if verbose: - print("\nParsing GECCO files\n... ", end="") - - # GECCO output columns that can be mapped (comBGC:GECCO) - map_dict = { - "sequence_id": "Contig_ID", - "bgc_id": "cluster_id", - "type": "Product_class", - "average_p": "BGC_probability", - "start": "BGC_start", - "end": "BGC_end", - "domains": "PFAM_domains", - "proteins": "CDS_ID", - } - summary_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - unused_cols = [ - "max_p", - "alkaloid_probability", - "polyketide_probability", - "ripp_probability", - "saccharide_probability", - "terpene_probability", - "nrp_probability", - ] - - tsv_path = "" - gbk_paths = [] - - for path in gecco_paths: - if path.endswith(".tsv"): - tsv_path = path - else: - gbk_paths.append(path) - - # Initiate dataframe - gecco_out = pd.DataFrame(columns=summary_cols) - - # Add sample information - sample = tsv_path.split("/")[-1].split(".")[0] - gecco_df = ( - pd.read_csv(tsv_path, sep="\t") - .drop(unused_cols, axis=1) - .rename(columns=map_dict) - ) - - # Fill columns (1 row per BGC) - gecco_df["Sample_ID"] = sample - gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] - gecco_df["CDS_count"] = [ - len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) - ] # Number of contigs in 'Annotation_ID' - gecco_df["Prediction_tool"] = "GECCO" - - # Add column 'InterPro_ID' - for gbk_path in gbk_paths: - bgc_id = gbk_path.split("/")[-1][0:-4] - gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( - gbk_path - ) - - # Add empty columns with no output from GECCO - gecco_df["BGC_complete"] = "NA" - gecco_df["MIBiG_ID"] = "NA" - gecco_out = pd.concat([gecco_out, gecco_df]) - - # Fill all empty cells with NA - for row in range(len(gecco_df["PFAM_domains"])): - if gecco_out["PFAM_domains"].isnull().values[row]: - gecco_out.loc[row, "PFAM_domains"] = "NA" - - # Return data frame with ordered columns - gecco_out = gecco_out[summary_cols] - - if verbose: - print("Done.") - - return gecco_out - - -######################## -# MAIN -######################## - -if __name__ == "__main__": - if input_antismash: - tools = { - "antiSMASH": input_antismash, - "deepBGC": input_deepbgc, - "GECCO": input_gecco, - } - elif dir_antismash: - tools = {"antiSMASH": dir_antismash} - else: - tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} - - tools_provided = {} - - for tool in tools.keys(): - if tools[tool]: - tools_provided[tool] = tools[tool] - - if verbose: - print(welcome) - print("\nYou provided input for: " + ", ".join(tools_provided.keys())) - - # Aggregate BGC information into data frame - summary_antismash = pd.DataFrame() - summary_deepbgc = pd.DataFrame() - summary_gecco = pd.DataFrame() - - for tool in tools_provided.keys(): - if tool == "antiSMASH": - if dir_antismash: - antismash_paths = prepare_multisample_input_antismash(dir_antismash) - for input_antismash in antismash_paths: - summary_antismash_temp = antismash_workflow(input_antismash) - summary_antismash = pd.concat( - [summary_antismash, summary_antismash_temp] - ) - else: - summary_antismash = antismash_workflow(input_antismash) - elif tool == "deepBGC": - summary_deepbgc = deepbgc_workflow(input_deepbgc) - elif tool == "GECCO": - summary_gecco = gecco_workflow(input_gecco) - - # Summarize and sort data frame - summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) - summary_all.sort_values( - by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], - axis=0, - inplace=True, - ) - - # Rearrange and rename the columns in the summary df - summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] - summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) - - # Write results to TSV - if not os.path.exists(outdir): - os.makedirs(outdir) - summary_all.to_csv( - os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False - ) - print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py b/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py deleted file mode 100755 index 14ea73a1..00000000 --- a/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin/merge_taxonomy.py +++ /dev/null @@ -1,231 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Anan Ibrahim and released under the MIT license. -# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. -# Date: March 2024 -# Version: 0.1.0 - -# Required modules -import sys -import os -import pandas as pd -import numpy as np -import argparse - -tool_version = "0.1.0" -######################################### -# TOP LEVEL: AMPCOMBI -######################################### -parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, - usage='%(prog)s [options]', - description=('''\ - ............................................................................. - *merge_taxonomy* - ............................................................................. - This script merges all three funcscan workflows with - MMseqs2 taxonomy results. This is done in three submodules that can be - activated seperately. - .............................................................................'''), - epilog='''Thank you for running taxonomy_merge!''', - add_help=True) -parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) - -######################################### -# SUBPARSERS -######################################### -subparsers = parser.add_subparsers(required=True) - -######################################### -# SUBPARSER: AMPCOMBI -######################################### -ampcombi_parser = subparsers.add_parser('ampcombi_taxa') - -ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='ampcombi_complete_summary.csv') -ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: COMBGC -######################################### -combgc_parser = subparsers.add_parser('combgc_taxa') - -combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='combgc_complete_summary.csv') -combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: HAMRONIZATION -######################################### -hamronization_parser = subparsers.add_parser('hamronization_taxa') - -hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='hamronization_complete_summary.csv') -hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# TAXONOMY -######################################### -def reformat_mmseqs_taxonomy(mmseqs_taxonomy): - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) - # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) - mmseqs2_df['mmseqs_lineage_contig'].unique() - # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** - for i, row in mmseqs2_df.iterrows(): - lineage = str(row['mmseqs_lineage_contig']) - if 'Eukaryota' in lineage or 'root' in lineage: - mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan - # insert the sample name in the first column according to the file basename - file_basename = os.path.basename(mmseqs_taxonomy) - filename = os.path.splitext(file_basename)[0] - mmseqs2_df.insert(0, 'sample_id', filename) - return mmseqs2_df - -######################################### -# FUNCTION: AMPCOMBI -######################################### -def ampcombi_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - ampcombi = args.amp - taxa_list = args.taxa1 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: COMBGC -######################################### -def combgc_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - combgc = args.bgc - taxa_list = args.taxa2 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(combgc, sep='\t') - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: HAMRONIZATION -######################################### -def hamronization_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - hamronization = args.arg - taxa_list = args.taxa3 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(hamronization, sep='\t') - # rename the columns - tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) - # reorder the columns - new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] - tool_df = tool_df.reindex(columns=new_order) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# SUBPARSERS: DEFAULT -######################################### -ampcombi_parser.set_defaults(func=ampcombi_taxa) -combgc_parser.set_defaults(func=combgc_taxa) -hamronization_parser.set_defaults(func=hamronization_taxa) - -if __name__ == '__main__': - args = parser.parse_args() - args.func(args) # call the default function diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json deleted file mode 100644 index 123acaa9..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/adaptivecard.json +++ /dev/null @@ -1,67 +0,0 @@ -{ - "type": "message", - "attachments": [ - { - "contentType": "application/vnd.microsoft.card.adaptive", - "contentUrl": null, - "content": { - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "msteams": { - "width": "Full" - }, - "type": "AdaptiveCard", - "version": "1.2", - "body": [ - { - "type": "TextBlock", - "size": "Large", - "weight": "Bolder", - "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", - "text": "nf-core/funcscan v${version} - ${runName}", - "wrap": true - }, - { - "type": "TextBlock", - "spacing": "None", - "text": "Completed at ${dateComplete} (duration: ${duration})", - "isSubtle": true, - "wrap": true - }, - { - "type": "TextBlock", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", - "wrap": true - }, - { - "type": "TextBlock", - "text": "The command used to launch the workflow was as follows:", - "wrap": true - }, - { - "type": "TextBlock", - "text": "${commandLine}", - "isSubtle": true, - "wrap": true - } - ], - "actions": [ - { - "type": "Action.ShowCard", - "title": "Pipeline Configuration", - "card": { - "type": "AdaptiveCard", - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "body": [ - { - "type": "FactSet", - "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> - ] - } - ] - } - } - ] - } - } - ] -} diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html deleted file mode 100644 index 062c157e..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.html +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - nf-core/funcscan Pipeline Report - - -

     - - - diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt deleted file mode 100644 index 5c9bd9d5..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/email_template.txt +++ /dev/null @@ -1,39 +0,0 @@ ----------------------------------------------------- - ,--./,-. - ___ __ __ __ ___ /,-._.--~\\ - |\\ | |__ __ / ` / \\ |__) |__ } { - | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, - `._,._,' - nf-core/funcscan ${version} ----------------------------------------------------- -Run Name: $runName - -<% if (success){ - out << "## nf-core/funcscan execution completed successfully! ##" -} else { - out << """#################################################### -## nf-core/funcscan execution completed unsuccessfully! ## -#################################################### -The exit status of the task that caused the workflow execution to fail was: $exitStatus. -The full error message was: - -${errorReport} -""" -} %> - - -The workflow was completed at $dateComplete (duration: $duration) - -The command used to launch the workflow was as follows: - - $commandLine - - - -Pipeline Configuration: ------------------------ -<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> - --- -nf-core/funcscan -https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml deleted file mode 100644 index 87a39964..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/methods_description_template.yml +++ /dev/null @@ -1,28 +0,0 @@ -id: "nf-core-funcscan-methods-description" -description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." -section_name: "nf-core/funcscan Methods Description" -section_href: "https://github.com/nf-core/funcscan" -plot_type: "html" -## Inject any metadata in the Nextflow '${workflow}' object -data: | -

    Methods

    -

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    -

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    - 
    ${workflow.commandLine}
    -

    ${tool_citations}

    -

    References

    -
      -
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • -
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • -
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • -
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • - ${tool_bibliography} -
    -
    -
    Notes:
    -
      - ${nodoi_text} -
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • -
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • -
    -
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b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/slackreport.json deleted file mode 100644 index b2459e0b..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets/slackreport.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "attachments": [ - { - "fallback": "Plain-text summary of the attachment.", - "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/funcscan ${version} - ${runName}", - "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", - "fields": [ - { - "title": "Command used to launch the workflow", - "value": "```${commandLine}```", - "short": false - } - <% - if (!success) { %> - , - { - "title": "Full error message", - "value": "```${errorReport}```", - "short": false - }, - { - "title": "Pipeline configuration", - "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? ("_${k}_: " + v.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM))) : "_${k}_: ${v}") ) }.join(",\n") %>", - "short": false - } - <% } - %> - ], - "footer": "Completed at <% out << dateComplete.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM)) %> (duration: ${duration})" - } - ] -} diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/ampcombi_download.py b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/ampcombi_download.py deleted file mode 100755 index dd1373ce..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/ampcombi_download.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python3 - -######################################### -# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo) -# File: amp_database.py -# Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py -# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py -# Download Date: 2023-03-08, commit: a75bc00c -# This source code is licensed under the MIT license -######################################### - -# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond - -import pandas as pd -import requests -import os -from datetime import datetime -import subprocess -from Bio import SeqIO -import tempfile -import shutil - - -######################################## -# FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT -######################################### -def download_DRAMP(db): - ##Download the (table) file and store it in a results directory - url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx" - r = requests.get(url, allow_redirects=True) - with open(db + "/" + "general_amps.xlsx", "wb") as f: - f.write(r.content) - ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded - date = datetime.now().strftime("%Y_%m_%d") - ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx") - ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t") - ##Download the (fasta) file and store it in a results directory - urlfasta = ( - "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta" - ) - z = requests.get(urlfasta) - fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta") - with open(fasta_path, "wb") as f: - f.write(z.content) - ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets) - new_fasta = db + "/" + f"general_amps_{date}_clean.fasta" - seq_record = SeqIO.parse(open(fasta_path), "fasta") - with open(new_fasta, "w") as f: - for record in seq_record: - id, sequence = record.id, str(record.seq) - letters = [ - "A", - "C", - "D", - "E", - "F", - "G", - "H", - "I", - "K", - "L", - "M", - "N", - "P", - "Q", - "R", - "S", - "T", - "V", - "W", - "Y", - ] - new = "".join(i for i in sequence if i in letters) - f.write(">" + id + "\n" + new + "\n") - return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx") - - -download_DRAMP("amp_ref_database") diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/comBGC.py b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/comBGC.py deleted file mode 100755 index 3afd6aec..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/comBGC.py +++ /dev/null @@ -1,659 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Jasmin Frangenberg and released under the MIT license. -# See below for full license text. - -from Bio import SeqIO -import pandas as pd -import argparse -import os -import re - -""" -=============================================================================== -MIT License -=============================================================================== - -Copyright (c) 2023 Jasmin Frangenberg - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -SOFTWARE. -""" - -tool_version = "0.6.1" -welcome = """\ - ........................ - * comBGC v.{version} * - ........................ - This tool aggregates the results of BGC prediction tools: - antiSMASH, deepBGC, and GECCO - For detailed usage documentation please refer - to https://nf-co.re/funcscan - .........................................................""".format( - version=tool_version -) - -# Initialize parser -parser = argparse.ArgumentParser( - prog="comBGC", - formatter_class=argparse.RawTextHelpFormatter, - description=(welcome), - add_help=True, -) - -# Input options -parser.add_argument( - "-i", - "--input", - metavar="PATH(s)", - dest="input", - nargs="*", - help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO -these can be: -- antiSMASH: .gbk and (optional) knownclusterblast/ directory -- DeepBGC: .bgc.tsv -- GECCO: .clusters.tsv -Note: Please provide files from a single sample only. If you would like to -summarize multiple samples, please see the --antismash_multiple_samples flag.""", -) -parser.add_argument( - "-o", - "--outdir", - metavar="PATH", - dest="outdir", - nargs="?", - help="directory for comBGC output. Default: current directory", - type=str, - default=".", -) -parser.add_argument( - "-a", - "--antismash_multiple_samples", - metavar="PATH", - dest="antismash_multiple_samples", - nargs="?", - help="""directory of antiSMASH output. Should contain subfolders (one per -sample). Can only be used if --input is not specified.""", - type=str, -) -parser.add_argument( - "-vv", "--verbose", help="increase output verbosity", action="store_true" -) -parser.add_argument( - "-v", "--version", help="show version number and exit", action="store_true" -) - -# Get command line arguments -args = parser.parse_args() - -# Assign input arguments to variables -input = args.input -dir_antismash = args.antismash_multiple_samples -outdir = args.outdir -verbose = args.verbose -version = args.version - -if version: - exit("comBGC {version}".format(version=tool_version)) - -input_antismash = [] -input_deepbgc = [] -input_gecco = [] - -# Assign input files to respective tools -if input: - for path in input: - if path.endswith(".gbk"): - with open(path) as infile: - for line in infile: - if re.search("##GECCO-Data-START##", line): - input_gecco.append(path) - break - elif re.search("##antiSMASH-Data-START##", line): - input_antismash.append(path) - break - elif path.endswith("bgc.tsv"): - input_deepbgc = path - elif path.endswith("clusters.tsv"): - input_gecco.append(path) - elif path.endswith("knownclusterblast/"): - input_antismash.append(path) - -if input and dir_antismash: - exit( - "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." - ) - -# Make sure that at least one input argument is given -if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): - exit( - "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" - ) - -######################## -# ANTISMASH FUNCTIONS -######################## - - -def prepare_multisample_input_antismash(antismash_dir): - """ - Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) - """ - sample_paths = [] - for root, subdirs, files in os.walk(antismash_dir): - antismash_file = "/".join([root, "index.html"]) - if os.path.exists(antismash_file): - sample = root.split("/")[-1] - gbk_path = "/".join([root, sample]) + ".gbk" - kkb_path = "/".join([root, "knownclusterblast"]) - if os.path.exists(kkb_path): - sample_paths.append([gbk_path, kkb_path]) - else: - sample_paths.append([gbk_path]) - return sample_paths - - -def parse_knownclusterblast(kcb_file_path): - """ - Extract MIBiG IDs from knownclusterblast TXT file. - """ - - with open(kcb_file_path) as kcb_file: - hits = 0 - MIBiG_IDs = [] - - for line in kcb_file: - if line == "Significant hits: \n" and not hits: - hits = 1 # Indicating that the following lines contain relevant information - elif line == "\n" and hits: - break - elif line != "Significant hits: \n" and hits: - MIBiG_ID = re.search("(BGC\d+)", line).group(1) - MIBiG_IDs.append(MIBiG_ID) - return MIBiG_IDs - - -def antismash_workflow(antismash_paths): - """ - Create data frame with aggregated antiSMASH output: - - Open summary GBK and grab relevant information. - - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. - - Return data frame with aggregated info. - """ - - antismash_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - antismash_out = pd.DataFrame(columns=antismash_sum_cols) - - CDS_ID = [] - CDS_count = 0 - - # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) - kcb_path = [] - for path in antismash_paths: - if re.search("knownclusterblast", path): - kcb_path = re.search(".*knownclusterblast.*", path).group() - else: - gbk_path = path - - kcb_files = [] - if kcb_path: - kcb_files = [ - file - for file in os.listdir(kcb_path) - if file.startswith("c") and file.endswith(".txt") - ] - - # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ - -2 - ] # Assuming file name equals sample name - if verbose: - print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") - - with open(gbk_path) as gbk: - for record in SeqIO.parse( - gbk, "genbank" - ): # GBK records are contigs in this case - # Initiate variables per contig - cluster_num = 1 - antismash_out_line = {} - Contig_ID = record.id - Product_class = "" - BGC_complete = "" - BGC_start = "" - BGC_end = "" - BGC_length = "" - PFAM_domains = [] - MIBiG_ID = "NA" - - for feature in record.features: - # Extract relevant infos from the first protocluster feature from the contig record - if feature.type == "protocluster": - if ( - antismash_out_line - ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { # Create dictionary of BGC info - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - antismash_out_line = {} - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - # Extract all the BGC info - Product_class = feature.qualifiers["product"] - for i in range(len(Product_class)): - Product_class[i] = ( - Product_class[i][0].upper() + Product_class[i][1:] - ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide - - if feature.qualifiers["contig_edge"] == ["True"]: - BGC_complete = "No" - elif feature.qualifiers["contig_edge"] == ["False"]: - BGC_complete = "Yes" - - BGC_start = ( - feature.location.start + 1 - ) # +1 because zero-based start position - BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start + 1 - - # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs - if kcb_files: - print(kcb_files) - kcb_file = "{}_c{}.txt".format( - record.id, str(cluster_num) - ) # Check if this filename is among the knownclusterblast files - if kcb_file in kcb_files: - MIBiG_IDs = ";".join( - parse_knownclusterblast( - os.path.join(kcb_path, kcb_file) - ) - ) - if MIBiG_IDs != "": - MIBiG_ID = MIBiG_IDs - cluster_num += 1 - - # Count functional CDSs (no pseudogenes) and get the PFAM annotation - elif ( - feature.type == "CDS" - and "translation" in feature.qualifiers.keys() - and BGC_start != "" - ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if ( - feature.location.end <= BGC_end - ): # Make sure CDS is within the current BGC region - if "locus_tag" in feature.qualifiers: - CDS_ID.append(feature.qualifiers["locus_tag"][0]) - CDS_count += 1 - if "sec_met_domain" in feature.qualifiers.keys(): - for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search( - "(.+) \(E-value", PFAM_domain - ).group(1) - PFAM_domains.append(PFAM_domain_name) - - # Create dictionary of BGC info - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - - if BGC_start != "": # Only keep records with BGCs - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - if verbose: - print("Done.") - return antismash_out - - -######################## -# DEEPBGC FUNCTIONS -######################## - - -def deepbgc_workflow(deepbgc_path): - """ - Create data frame with aggregated deepBGC output. - """ - - if verbose: - print("\nParsing deepBGC file\n... ", end="") - - # Prepare input and output columns - deepbgc_map_dict = { - "sequence_id": "Contig_ID", - "nucl_start": "BGC_start", - "nucl_end": "BGC_end", - "nucl_length": "BGC_length", - "num_proteins": "CDS_count", - "deepbgc_score": "BGC_probability", - "product_class": "Product_class", - "protein_ids": "CDS_ID", - "pfam_ids": "PFAM_domains", - } - deepbgc_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - deepbgc_unused_cols = [ - "detector_version", - "detector_label", - "bgc_candidate_id", - "num_domains", - "num_bio_domains", - "product_activity", - "antibacterial", - "cytotoxic", - "inhibitor", - "antifungal", - "Alkaloid", - "NRP", - "Other", - "Polyketide", - "RiPP", - "Saccharide", - "Terpene", - "bio_pfam_ids", - ] - - # Grab deepBGC sample ID - sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] - - # Initiate dataframe - deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) - - # Add relevant deepBGC output columns per BGC - deepbgc_df = ( - pd.read_csv(deepbgc_path, sep="\t") - .drop(deepbgc_unused_cols, axis=1) - .rename(columns=deepbgc_map_dict) - ) - deepbgc_df["Sample_ID"] = sample - deepbgc_df["Prediction_tool"] = "deepBGC" - deepbgc_df["BGC_complete"] = "NA" - deepbgc_df["MIBiG_ID"] = "NA" - deepbgc_df["InterPro_ID"] = "NA" - - # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names - deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) - - # Return data frame with ordered columns - deepbgc_out = deepbgc_out[deepbgc_sum_cols] - if verbose: - print("Done.") - return deepbgc_out - - -######################## -# GECCO FUNCTIONS -######################## - - -def getInterProID(gbk_path): - """ - Retrieve InterPro IDs from GECCO GBK file. - """ - - with open(gbk_path) as gbk: - ip_ids = [] - id_pattern = 'InterPro\:(.*)"' - - for line in gbk: - if line.find("InterPro:") != -1: - new_id = re.search(id_pattern, line).group(1) - ip_ids.append(new_id) - ipids_str = ";".join(map(str, ip_ids)) - return ipids_str - - -def gecco_workflow(gecco_paths): - """ - Create data frame with aggregated GECCO output. - """ - - if verbose: - print("\nParsing GECCO files\n... ", end="") - - # GECCO output columns that can be mapped (comBGC:GECCO) - map_dict = { - "sequence_id": "Contig_ID", - "bgc_id": "cluster_id", - "type": "Product_class", - "average_p": "BGC_probability", - "start": "BGC_start", - "end": "BGC_end", - "domains": "PFAM_domains", - "proteins": "CDS_ID", - } - summary_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - unused_cols = [ - "max_p", - "alkaloid_probability", - "polyketide_probability", - "ripp_probability", - "saccharide_probability", - "terpene_probability", - "nrp_probability", - ] - - tsv_path = "" - gbk_paths = [] - - for path in gecco_paths: - if path.endswith(".tsv"): - tsv_path = path - else: - gbk_paths.append(path) - - # Initiate dataframe - gecco_out = pd.DataFrame(columns=summary_cols) - - # Add sample information - sample = tsv_path.split("/")[-1].split(".")[0] - gecco_df = ( - pd.read_csv(tsv_path, sep="\t") - .drop(unused_cols, axis=1) - .rename(columns=map_dict) - ) - - # Fill columns (1 row per BGC) - gecco_df["Sample_ID"] = sample - gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] - gecco_df["CDS_count"] = [ - len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) - ] # Number of contigs in 'Annotation_ID' - gecco_df["Prediction_tool"] = "GECCO" - - # Add column 'InterPro_ID' - for gbk_path in gbk_paths: - bgc_id = gbk_path.split("/")[-1][0:-4] - gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( - gbk_path - ) - - # Add empty columns with no output from GECCO - gecco_df["BGC_complete"] = "NA" - gecco_df["MIBiG_ID"] = "NA" - gecco_out = pd.concat([gecco_out, gecco_df]) - - # Fill all empty cells with NA - for row in range(len(gecco_df["PFAM_domains"])): - if gecco_out["PFAM_domains"].isnull().values[row]: - gecco_out.loc[row, "PFAM_domains"] = "NA" - - # Return data frame with ordered columns - gecco_out = gecco_out[summary_cols] - - if verbose: - print("Done.") - - return gecco_out - - -######################## -# MAIN -######################## - -if __name__ == "__main__": - if input_antismash: - tools = { - "antiSMASH": input_antismash, - "deepBGC": input_deepbgc, - "GECCO": input_gecco, - } - elif dir_antismash: - tools = {"antiSMASH": dir_antismash} - else: - tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} - - tools_provided = {} - - for tool in tools.keys(): - if tools[tool]: - tools_provided[tool] = tools[tool] - - if verbose: - print(welcome) - print("\nYou provided input for: " + ", ".join(tools_provided.keys())) - - # Aggregate BGC information into data frame - summary_antismash = pd.DataFrame() - summary_deepbgc = pd.DataFrame() - summary_gecco = pd.DataFrame() - - for tool in tools_provided.keys(): - if tool == "antiSMASH": - if dir_antismash: - antismash_paths = prepare_multisample_input_antismash(dir_antismash) - for input_antismash in antismash_paths: - summary_antismash_temp = antismash_workflow(input_antismash) - summary_antismash = pd.concat( - [summary_antismash, summary_antismash_temp] - ) - else: - summary_antismash = antismash_workflow(input_antismash) - elif tool == "deepBGC": - summary_deepbgc = deepbgc_workflow(input_deepbgc) - elif tool == "GECCO": - summary_gecco = gecco_workflow(input_gecco) - - # Summarize and sort data frame - summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) - summary_all.sort_values( - by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], - axis=0, - inplace=True, - ) - - # Rearrange and rename the columns in the summary df - summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] - summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) - - # Write results to TSV - if not os.path.exists(outdir): - os.makedirs(outdir) - summary_all.to_csv( - os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False - ) - print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py b/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py deleted file mode 100755 index 14ea73a1..00000000 --- a/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin/merge_taxonomy.py +++ /dev/null @@ -1,231 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Anan Ibrahim and released under the MIT license. -# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. -# Date: March 2024 -# Version: 0.1.0 - -# Required modules -import sys -import os -import pandas as pd -import numpy as np -import argparse - -tool_version = "0.1.0" -######################################### -# TOP LEVEL: AMPCOMBI -######################################### -parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, - usage='%(prog)s [options]', - description=('''\ - ............................................................................. - *merge_taxonomy* - ............................................................................. - This script merges all three funcscan workflows with - MMseqs2 taxonomy results. This is done in three submodules that can be - activated seperately. - .............................................................................'''), - epilog='''Thank you for running taxonomy_merge!''', - add_help=True) -parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) - -######################################### -# SUBPARSERS -######################################### -subparsers = parser.add_subparsers(required=True) - -######################################### -# SUBPARSER: AMPCOMBI -######################################### -ampcombi_parser = subparsers.add_parser('ampcombi_taxa') - -ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='ampcombi_complete_summary.csv') -ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: COMBGC -######################################### -combgc_parser = subparsers.add_parser('combgc_taxa') - -combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='combgc_complete_summary.csv') -combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: HAMRONIZATION -######################################### -hamronization_parser = subparsers.add_parser('hamronization_taxa') - -hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='hamronization_complete_summary.csv') -hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# TAXONOMY -######################################### -def reformat_mmseqs_taxonomy(mmseqs_taxonomy): - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) - # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) - mmseqs2_df['mmseqs_lineage_contig'].unique() - # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** - for i, row in mmseqs2_df.iterrows(): - lineage = str(row['mmseqs_lineage_contig']) - if 'Eukaryota' in lineage or 'root' in lineage: - mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan - # insert the sample name in the first column according to the file basename - file_basename = os.path.basename(mmseqs_taxonomy) - filename = os.path.splitext(file_basename)[0] - mmseqs2_df.insert(0, 'sample_id', filename) - return mmseqs2_df - -######################################### -# FUNCTION: AMPCOMBI -######################################### -def ampcombi_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - ampcombi = args.amp - taxa_list = args.taxa1 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: COMBGC -######################################### -def combgc_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - combgc = args.bgc - taxa_list = args.taxa2 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(combgc, sep='\t') - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: HAMRONIZATION -######################################### -def hamronization_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - hamronization = args.arg - taxa_list = args.taxa3 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(hamronization, sep='\t') - # rename the columns - tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) - # reorder the columns - new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] - tool_df = tool_df.reindex(columns=new_order) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# SUBPARSERS: DEFAULT -######################################### -ampcombi_parser.set_defaults(func=ampcombi_taxa) -combgc_parser.set_defaults(func=combgc_taxa) -hamronization_parser.set_defaults(func=hamronization_taxa) - -if __name__ == '__main__': - args = parser.parse_args() - args.func(args) # call the default function diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json deleted file mode 100644 index 123acaa9..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/adaptivecard.json +++ /dev/null @@ -1,67 +0,0 @@ -{ - "type": "message", - "attachments": [ - { - "contentType": "application/vnd.microsoft.card.adaptive", - "contentUrl": null, - "content": { - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "msteams": { - "width": "Full" - }, - "type": "AdaptiveCard", - "version": "1.2", - "body": [ - { - "type": "TextBlock", - "size": "Large", - "weight": "Bolder", - "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", - "text": "nf-core/funcscan v${version} - ${runName}", - "wrap": true - }, - { - "type": "TextBlock", - "spacing": "None", - "text": "Completed at ${dateComplete} (duration: ${duration})", - "isSubtle": true, - "wrap": true - }, - { - "type": "TextBlock", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", - "wrap": true - }, - { - "type": "TextBlock", - "text": "The command used to launch the workflow was as follows:", - "wrap": true - }, - { - "type": "TextBlock", - "text": "${commandLine}", - "isSubtle": true, - "wrap": true - } - ], - "actions": [ - { - "type": "Action.ShowCard", - "title": "Pipeline Configuration", - "card": { - "type": "AdaptiveCard", - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "body": [ - { - "type": "FactSet", - "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> - ] - } - ] - } - } - ] - } - } - ] -} diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html deleted file mode 100644 index 062c157e..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.html +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - nf-core/funcscan Pipeline Report - - -

     - - - diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt deleted file mode 100644 index 5c9bd9d5..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/email_template.txt +++ /dev/null @@ -1,39 +0,0 @@ ----------------------------------------------------- - ,--./,-. - ___ __ __ __ ___ /,-._.--~\\ - |\\ | |__ __ / ` / \\ |__) |__ } { - | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, - `._,._,' - nf-core/funcscan ${version} ----------------------------------------------------- -Run Name: $runName - -<% if (success){ - out << "## nf-core/funcscan execution completed successfully! ##" -} else { - out << """#################################################### -## nf-core/funcscan execution completed unsuccessfully! ## -#################################################### -The exit status of the task that caused the workflow execution to fail was: $exitStatus. -The full error message was: - -${errorReport} -""" -} %> - - -The workflow was completed at $dateComplete (duration: $duration) - -The command used to launch the workflow was as follows: - - $commandLine - - - -Pipeline Configuration: ------------------------ -<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> - --- -nf-core/funcscan -https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml deleted file mode 100644 index 87a39964..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/methods_description_template.yml +++ /dev/null @@ -1,28 +0,0 @@ -id: "nf-core-funcscan-methods-description" -description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." -section_name: "nf-core/funcscan Methods Description" -section_href: "https://github.com/nf-core/funcscan" -plot_type: "html" -## Inject any metadata in the Nextflow '${workflow}' object -data: | -

    Methods

    -

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    -

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    - 
    ${workflow.commandLine}
    -

    ${tool_citations}

    -

    References

    -
      -
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • -
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • -
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • -
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • - ${tool_bibliography} -
    -
    -
    Notes:
    -
      - ${nodoi_text} -
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • -
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • -
    -
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b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/slackreport.json deleted file mode 100644 index b2459e0b..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets/slackreport.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "attachments": [ - { - "fallback": "Plain-text summary of the attachment.", - "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/funcscan ${version} - ${runName}", - "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", - "fields": [ - { - "title": "Command used to launch the workflow", - "value": "```${commandLine}```", - "short": false - } - <% - if (!success) { %> - , - { - "title": "Full error message", - "value": "```${errorReport}```", - "short": false - }, - { - "title": "Pipeline configuration", - "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? ("_${k}_: " + v.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM))) : "_${k}_: ${v}") ) }.join(",\n") %>", - "short": false - } - <% } - %> - ], - "footer": "Completed at <% out << dateComplete.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM)) %> (duration: ${duration})" - } - ] -} diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/ampcombi_download.py b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/ampcombi_download.py deleted file mode 100755 index dd1373ce..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/ampcombi_download.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python3 - -######################################### -# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo) -# File: amp_database.py -# Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py -# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py -# Download Date: 2023-03-08, commit: a75bc00c -# This source code is licensed under the MIT license -######################################### - -# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond - -import pandas as pd -import requests -import os -from datetime import datetime -import subprocess -from Bio import SeqIO -import tempfile -import shutil - - -######################################## -# FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT -######################################### -def download_DRAMP(db): - ##Download the (table) file and store it in a results directory - url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx" - r = requests.get(url, allow_redirects=True) - with open(db + "/" + "general_amps.xlsx", "wb") as f: - f.write(r.content) - ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded - date = datetime.now().strftime("%Y_%m_%d") - ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx") - ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t") - ##Download the (fasta) file and store it in a results directory - urlfasta = ( - "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta" - ) - z = requests.get(urlfasta) - fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta") - with open(fasta_path, "wb") as f: - f.write(z.content) - ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets) - new_fasta = db + "/" + f"general_amps_{date}_clean.fasta" - seq_record = SeqIO.parse(open(fasta_path), "fasta") - with open(new_fasta, "w") as f: - for record in seq_record: - id, sequence = record.id, str(record.seq) - letters = [ - "A", - "C", - "D", - "E", - "F", - "G", - "H", - "I", - "K", - "L", - "M", - "N", - "P", - "Q", - "R", - "S", - "T", - "V", - "W", - "Y", - ] - new = "".join(i for i in sequence if i in letters) - f.write(">" + id + "\n" + new + "\n") - return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx") - - -download_DRAMP("amp_ref_database") diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/comBGC.py b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/comBGC.py deleted file mode 100755 index 3afd6aec..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/comBGC.py +++ /dev/null @@ -1,659 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Jasmin Frangenberg and released under the MIT license. -# See below for full license text. - -from Bio import SeqIO -import pandas as pd -import argparse -import os -import re - -""" -=============================================================================== -MIT License -=============================================================================== - -Copyright (c) 2023 Jasmin Frangenberg - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -SOFTWARE. -""" - -tool_version = "0.6.1" -welcome = """\ - ........................ - * comBGC v.{version} * - ........................ - This tool aggregates the results of BGC prediction tools: - antiSMASH, deepBGC, and GECCO - For detailed usage documentation please refer - to https://nf-co.re/funcscan - .........................................................""".format( - version=tool_version -) - -# Initialize parser -parser = argparse.ArgumentParser( - prog="comBGC", - formatter_class=argparse.RawTextHelpFormatter, - description=(welcome), - add_help=True, -) - -# Input options -parser.add_argument( - "-i", - "--input", - metavar="PATH(s)", - dest="input", - nargs="*", - help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO -these can be: -- antiSMASH: .gbk and (optional) knownclusterblast/ directory -- DeepBGC: .bgc.tsv -- GECCO: .clusters.tsv -Note: Please provide files from a single sample only. If you would like to -summarize multiple samples, please see the --antismash_multiple_samples flag.""", -) -parser.add_argument( - "-o", - "--outdir", - metavar="PATH", - dest="outdir", - nargs="?", - help="directory for comBGC output. Default: current directory", - type=str, - default=".", -) -parser.add_argument( - "-a", - "--antismash_multiple_samples", - metavar="PATH", - dest="antismash_multiple_samples", - nargs="?", - help="""directory of antiSMASH output. Should contain subfolders (one per -sample). Can only be used if --input is not specified.""", - type=str, -) -parser.add_argument( - "-vv", "--verbose", help="increase output verbosity", action="store_true" -) -parser.add_argument( - "-v", "--version", help="show version number and exit", action="store_true" -) - -# Get command line arguments -args = parser.parse_args() - -# Assign input arguments to variables -input = args.input -dir_antismash = args.antismash_multiple_samples -outdir = args.outdir -verbose = args.verbose -version = args.version - -if version: - exit("comBGC {version}".format(version=tool_version)) - -input_antismash = [] -input_deepbgc = [] -input_gecco = [] - -# Assign input files to respective tools -if input: - for path in input: - if path.endswith(".gbk"): - with open(path) as infile: - for line in infile: - if re.search("##GECCO-Data-START##", line): - input_gecco.append(path) - break - elif re.search("##antiSMASH-Data-START##", line): - input_antismash.append(path) - break - elif path.endswith("bgc.tsv"): - input_deepbgc = path - elif path.endswith("clusters.tsv"): - input_gecco.append(path) - elif path.endswith("knownclusterblast/"): - input_antismash.append(path) - -if input and dir_antismash: - exit( - "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." - ) - -# Make sure that at least one input argument is given -if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): - exit( - "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" - ) - -######################## -# ANTISMASH FUNCTIONS -######################## - - -def prepare_multisample_input_antismash(antismash_dir): - """ - Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) - """ - sample_paths = [] - for root, subdirs, files in os.walk(antismash_dir): - antismash_file = "/".join([root, "index.html"]) - if os.path.exists(antismash_file): - sample = root.split("/")[-1] - gbk_path = "/".join([root, sample]) + ".gbk" - kkb_path = "/".join([root, "knownclusterblast"]) - if os.path.exists(kkb_path): - sample_paths.append([gbk_path, kkb_path]) - else: - sample_paths.append([gbk_path]) - return sample_paths - - -def parse_knownclusterblast(kcb_file_path): - """ - Extract MIBiG IDs from knownclusterblast TXT file. - """ - - with open(kcb_file_path) as kcb_file: - hits = 0 - MIBiG_IDs = [] - - for line in kcb_file: - if line == "Significant hits: \n" and not hits: - hits = 1 # Indicating that the following lines contain relevant information - elif line == "\n" and hits: - break - elif line != "Significant hits: \n" and hits: - MIBiG_ID = re.search("(BGC\d+)", line).group(1) - MIBiG_IDs.append(MIBiG_ID) - return MIBiG_IDs - - -def antismash_workflow(antismash_paths): - """ - Create data frame with aggregated antiSMASH output: - - Open summary GBK and grab relevant information. - - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. - - Return data frame with aggregated info. - """ - - antismash_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - antismash_out = pd.DataFrame(columns=antismash_sum_cols) - - CDS_ID = [] - CDS_count = 0 - - # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) - kcb_path = [] - for path in antismash_paths: - if re.search("knownclusterblast", path): - kcb_path = re.search(".*knownclusterblast.*", path).group() - else: - gbk_path = path - - kcb_files = [] - if kcb_path: - kcb_files = [ - file - for file in os.listdir(kcb_path) - if file.startswith("c") and file.endswith(".txt") - ] - - # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ - -2 - ] # Assuming file name equals sample name - if verbose: - print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") - - with open(gbk_path) as gbk: - for record in SeqIO.parse( - gbk, "genbank" - ): # GBK records are contigs in this case - # Initiate variables per contig - cluster_num = 1 - antismash_out_line = {} - Contig_ID = record.id - Product_class = "" - BGC_complete = "" - BGC_start = "" - BGC_end = "" - BGC_length = "" - PFAM_domains = [] - MIBiG_ID = "NA" - - for feature in record.features: - # Extract relevant infos from the first protocluster feature from the contig record - if feature.type == "protocluster": - if ( - antismash_out_line - ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { # Create dictionary of BGC info - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - antismash_out_line = {} - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - # Extract all the BGC info - Product_class = feature.qualifiers["product"] - for i in range(len(Product_class)): - Product_class[i] = ( - Product_class[i][0].upper() + Product_class[i][1:] - ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide - - if feature.qualifiers["contig_edge"] == ["True"]: - BGC_complete = "No" - elif feature.qualifiers["contig_edge"] == ["False"]: - BGC_complete = "Yes" - - BGC_start = ( - feature.location.start + 1 - ) # +1 because zero-based start position - BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start + 1 - - # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs - if kcb_files: - print(kcb_files) - kcb_file = "{}_c{}.txt".format( - record.id, str(cluster_num) - ) # Check if this filename is among the knownclusterblast files - if kcb_file in kcb_files: - MIBiG_IDs = ";".join( - parse_knownclusterblast( - os.path.join(kcb_path, kcb_file) - ) - ) - if MIBiG_IDs != "": - MIBiG_ID = MIBiG_IDs - cluster_num += 1 - - # Count functional CDSs (no pseudogenes) and get the PFAM annotation - elif ( - feature.type == "CDS" - and "translation" in feature.qualifiers.keys() - and BGC_start != "" - ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if ( - feature.location.end <= BGC_end - ): # Make sure CDS is within the current BGC region - if "locus_tag" in feature.qualifiers: - CDS_ID.append(feature.qualifiers["locus_tag"][0]) - CDS_count += 1 - if "sec_met_domain" in feature.qualifiers.keys(): - for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search( - "(.+) \(E-value", PFAM_domain - ).group(1) - PFAM_domains.append(PFAM_domain_name) - - # Create dictionary of BGC info - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - - if BGC_start != "": # Only keep records with BGCs - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - if verbose: - print("Done.") - return antismash_out - - -######################## -# DEEPBGC FUNCTIONS -######################## - - -def deepbgc_workflow(deepbgc_path): - """ - Create data frame with aggregated deepBGC output. - """ - - if verbose: - print("\nParsing deepBGC file\n... ", end="") - - # Prepare input and output columns - deepbgc_map_dict = { - "sequence_id": "Contig_ID", - "nucl_start": "BGC_start", - "nucl_end": "BGC_end", - "nucl_length": "BGC_length", - "num_proteins": "CDS_count", - "deepbgc_score": "BGC_probability", - "product_class": "Product_class", - "protein_ids": "CDS_ID", - "pfam_ids": "PFAM_domains", - } - deepbgc_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - deepbgc_unused_cols = [ - "detector_version", - "detector_label", - "bgc_candidate_id", - "num_domains", - "num_bio_domains", - "product_activity", - "antibacterial", - "cytotoxic", - "inhibitor", - "antifungal", - "Alkaloid", - "NRP", - "Other", - "Polyketide", - "RiPP", - "Saccharide", - "Terpene", - "bio_pfam_ids", - ] - - # Grab deepBGC sample ID - sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] - - # Initiate dataframe - deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) - - # Add relevant deepBGC output columns per BGC - deepbgc_df = ( - pd.read_csv(deepbgc_path, sep="\t") - .drop(deepbgc_unused_cols, axis=1) - .rename(columns=deepbgc_map_dict) - ) - deepbgc_df["Sample_ID"] = sample - deepbgc_df["Prediction_tool"] = "deepBGC" - deepbgc_df["BGC_complete"] = "NA" - deepbgc_df["MIBiG_ID"] = "NA" - deepbgc_df["InterPro_ID"] = "NA" - - # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names - deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) - - # Return data frame with ordered columns - deepbgc_out = deepbgc_out[deepbgc_sum_cols] - if verbose: - print("Done.") - return deepbgc_out - - -######################## -# GECCO FUNCTIONS -######################## - - -def getInterProID(gbk_path): - """ - Retrieve InterPro IDs from GECCO GBK file. - """ - - with open(gbk_path) as gbk: - ip_ids = [] - id_pattern = 'InterPro\:(.*)"' - - for line in gbk: - if line.find("InterPro:") != -1: - new_id = re.search(id_pattern, line).group(1) - ip_ids.append(new_id) - ipids_str = ";".join(map(str, ip_ids)) - return ipids_str - - -def gecco_workflow(gecco_paths): - """ - Create data frame with aggregated GECCO output. - """ - - if verbose: - print("\nParsing GECCO files\n... ", end="") - - # GECCO output columns that can be mapped (comBGC:GECCO) - map_dict = { - "sequence_id": "Contig_ID", - "bgc_id": "cluster_id", - "type": "Product_class", - "average_p": "BGC_probability", - "start": "BGC_start", - "end": "BGC_end", - "domains": "PFAM_domains", - "proteins": "CDS_ID", - } - summary_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - unused_cols = [ - "max_p", - "alkaloid_probability", - "polyketide_probability", - "ripp_probability", - "saccharide_probability", - "terpene_probability", - "nrp_probability", - ] - - tsv_path = "" - gbk_paths = [] - - for path in gecco_paths: - if path.endswith(".tsv"): - tsv_path = path - else: - gbk_paths.append(path) - - # Initiate dataframe - gecco_out = pd.DataFrame(columns=summary_cols) - - # Add sample information - sample = tsv_path.split("/")[-1].split(".")[0] - gecco_df = ( - pd.read_csv(tsv_path, sep="\t") - .drop(unused_cols, axis=1) - .rename(columns=map_dict) - ) - - # Fill columns (1 row per BGC) - gecco_df["Sample_ID"] = sample - gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] - gecco_df["CDS_count"] = [ - len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) - ] # Number of contigs in 'Annotation_ID' - gecco_df["Prediction_tool"] = "GECCO" - - # Add column 'InterPro_ID' - for gbk_path in gbk_paths: - bgc_id = gbk_path.split("/")[-1][0:-4] - gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( - gbk_path - ) - - # Add empty columns with no output from GECCO - gecco_df["BGC_complete"] = "NA" - gecco_df["MIBiG_ID"] = "NA" - gecco_out = pd.concat([gecco_out, gecco_df]) - - # Fill all empty cells with NA - for row in range(len(gecco_df["PFAM_domains"])): - if gecco_out["PFAM_domains"].isnull().values[row]: - gecco_out.loc[row, "PFAM_domains"] = "NA" - - # Return data frame with ordered columns - gecco_out = gecco_out[summary_cols] - - if verbose: - print("Done.") - - return gecco_out - - -######################## -# MAIN -######################## - -if __name__ == "__main__": - if input_antismash: - tools = { - "antiSMASH": input_antismash, - "deepBGC": input_deepbgc, - "GECCO": input_gecco, - } - elif dir_antismash: - tools = {"antiSMASH": dir_antismash} - else: - tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} - - tools_provided = {} - - for tool in tools.keys(): - if tools[tool]: - tools_provided[tool] = tools[tool] - - if verbose: - print(welcome) - print("\nYou provided input for: " + ", ".join(tools_provided.keys())) - - # Aggregate BGC information into data frame - summary_antismash = pd.DataFrame() - summary_deepbgc = pd.DataFrame() - summary_gecco = pd.DataFrame() - - for tool in tools_provided.keys(): - if tool == "antiSMASH": - if dir_antismash: - antismash_paths = prepare_multisample_input_antismash(dir_antismash) - for input_antismash in antismash_paths: - summary_antismash_temp = antismash_workflow(input_antismash) - summary_antismash = pd.concat( - [summary_antismash, summary_antismash_temp] - ) - else: - summary_antismash = antismash_workflow(input_antismash) - elif tool == "deepBGC": - summary_deepbgc = deepbgc_workflow(input_deepbgc) - elif tool == "GECCO": - summary_gecco = gecco_workflow(input_gecco) - - # Summarize and sort data frame - summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) - summary_all.sort_values( - by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], - axis=0, - inplace=True, - ) - - # Rearrange and rename the columns in the summary df - summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] - summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) - - # Write results to TSV - if not os.path.exists(outdir): - os.makedirs(outdir) - summary_all.to_csv( - os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False - ) - print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py b/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py deleted file mode 100755 index 14ea73a1..00000000 --- a/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin/merge_taxonomy.py +++ /dev/null @@ -1,231 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Anan Ibrahim and released under the MIT license. -# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. -# Date: March 2024 -# Version: 0.1.0 - -# Required modules -import sys -import os -import pandas as pd -import numpy as np -import argparse - -tool_version = "0.1.0" -######################################### -# TOP LEVEL: AMPCOMBI -######################################### -parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, - usage='%(prog)s [options]', - description=('''\ - ............................................................................. - *merge_taxonomy* - ............................................................................. - This script merges all three funcscan workflows with - MMseqs2 taxonomy results. This is done in three submodules that can be - activated seperately. - .............................................................................'''), - epilog='''Thank you for running taxonomy_merge!''', - add_help=True) -parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) - -######################################### -# SUBPARSERS -######################################### -subparsers = parser.add_subparsers(required=True) - -######################################### -# SUBPARSER: AMPCOMBI -######################################### -ampcombi_parser = subparsers.add_parser('ampcombi_taxa') - -ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='ampcombi_complete_summary.csv') -ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: COMBGC -######################################### -combgc_parser = subparsers.add_parser('combgc_taxa') - -combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='combgc_complete_summary.csv') -combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: HAMRONIZATION -######################################### -hamronization_parser = subparsers.add_parser('hamronization_taxa') - -hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='hamronization_complete_summary.csv') -hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# TAXONOMY -######################################### -def reformat_mmseqs_taxonomy(mmseqs_taxonomy): - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) - # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) - mmseqs2_df['mmseqs_lineage_contig'].unique() - # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** - for i, row in mmseqs2_df.iterrows(): - lineage = str(row['mmseqs_lineage_contig']) - if 'Eukaryota' in lineage or 'root' in lineage: - mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan - # insert the sample name in the first column according to the file basename - file_basename = os.path.basename(mmseqs_taxonomy) - filename = os.path.splitext(file_basename)[0] - mmseqs2_df.insert(0, 'sample_id', filename) - return mmseqs2_df - -######################################### -# FUNCTION: AMPCOMBI -######################################### -def ampcombi_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - ampcombi = args.amp - taxa_list = args.taxa1 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: COMBGC -######################################### -def combgc_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - combgc = args.bgc - taxa_list = args.taxa2 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(combgc, sep='\t') - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: HAMRONIZATION -######################################### -def hamronization_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - hamronization = args.arg - taxa_list = args.taxa3 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(hamronization, sep='\t') - # rename the columns - tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) - # reorder the columns - new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] - tool_df = tool_df.reindex(columns=new_order) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# SUBPARSERS: DEFAULT -######################################### -ampcombi_parser.set_defaults(func=ampcombi_taxa) -combgc_parser.set_defaults(func=combgc_taxa) -hamronization_parser.set_defaults(func=hamronization_taxa) - -if __name__ == '__main__': - args = parser.parse_args() - args.func(args) # call the default function diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json deleted file mode 100644 index 123acaa9..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/adaptivecard.json +++ /dev/null @@ -1,67 +0,0 @@ -{ - "type": "message", - "attachments": [ - { - "contentType": "application/vnd.microsoft.card.adaptive", - "contentUrl": null, - "content": { - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "msteams": { - "width": "Full" - }, - "type": "AdaptiveCard", - "version": "1.2", - "body": [ - { - "type": "TextBlock", - "size": "Large", - "weight": "Bolder", - "color": "<% if (success) { %>Good<% } else { %>Attention<%} %>", - "text": "nf-core/funcscan v${version} - ${runName}", - "wrap": true - }, - { - "type": "TextBlock", - "spacing": "None", - "text": "Completed at ${dateComplete} (duration: ${duration})", - "isSubtle": true, - "wrap": true - }, - { - "type": "TextBlock", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors. The full error message was: ${errorReport}.<% } %>", - "wrap": true - }, - { - "type": "TextBlock", - "text": "The command used to launch the workflow was as follows:", - "wrap": true - }, - { - "type": "TextBlock", - "text": "${commandLine}", - "isSubtle": true, - "wrap": true - } - ], - "actions": [ - { - "type": "Action.ShowCard", - "title": "Pipeline Configuration", - "card": { - "type": "AdaptiveCard", - "\$schema": "http://adaptivecards.io/schemas/adaptive-card.json", - "body": [ - { - "type": "FactSet", - "facts": [<% out << summary.collect{ k,v -> "{\"title\": \"$k\", \"value\" : \"$v\"}"}.join(",\n") %> - ] - } - ] - } - } - ] - } - } - ] -} diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html deleted file mode 100644 index 062c157e..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.html +++ /dev/null @@ -1,53 +0,0 @@ - - - - - - - - nf-core/funcscan Pipeline Report - - -

     - - - diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt deleted file mode 100644 index 5c9bd9d5..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/email_template.txt +++ /dev/null @@ -1,39 +0,0 @@ ----------------------------------------------------- - ,--./,-. - ___ __ __ __ ___ /,-._.--~\\ - |\\ | |__ __ / ` / \\ |__) |__ } { - | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, - `._,._,' - nf-core/funcscan ${version} ----------------------------------------------------- -Run Name: $runName - -<% if (success){ - out << "## nf-core/funcscan execution completed successfully! ##" -} else { - out << """#################################################### -## nf-core/funcscan execution completed unsuccessfully! ## -#################################################### -The exit status of the task that caused the workflow execution to fail was: $exitStatus. -The full error message was: - -${errorReport} -""" -} %> - - -The workflow was completed at $dateComplete (duration: $duration) - -The command used to launch the workflow was as follows: - - $commandLine - - - -Pipeline Configuration: ------------------------ -<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> - --- -nf-core/funcscan -https://github.com/nf-core/funcscan diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml deleted file mode 100644 index 87a39964..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/methods_description_template.yml +++ /dev/null @@ -1,28 +0,0 @@ -id: "nf-core-funcscan-methods-description" -description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication." -section_name: "nf-core/funcscan Methods Description" -section_href: "https://github.com/nf-core/funcscan" -plot_type: "html" -## Inject any metadata in the Nextflow '${workflow}' object -data: | -

    Methods

    -

    Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

    -

    The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

    - 
    ${workflow.commandLine}
    -

    ${tool_citations}

    -

    References

    -
      -
    • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
      • -
    • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
      • -
    • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
      • -
    • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
      • - ${tool_bibliography} -
    -
    -
    Notes:
    -
      - ${nodoi_text} -
    • The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!
      • -
    • You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.
      • -
    -
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b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/slackreport.json deleted file mode 100644 index b2459e0b..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets/slackreport.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "attachments": [ - { - "fallback": "Plain-text summary of the attachment.", - "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/funcscan ${version} - ${runName}", - "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", - "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", - "fields": [ - { - "title": "Command used to launch the workflow", - "value": "```${commandLine}```", - "short": false - } - <% - if (!success) { %> - , - { - "title": "Full error message", - "value": "```${errorReport}```", - "short": false - }, - { - "title": "Pipeline configuration", - "value": "<% out << summary.collect{ k,v -> k == "hook_url" ? "_${k}_: (_hidden_)" : ( ( v.class.toString().contains('Path') || ( v.class.toString().contains('String') && v.contains('/') ) ) ? "_${k}_: `${v}`" : (v.class.toString().contains('DateTime') ? ("_${k}_: " + v.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM))) : "_${k}_: ${v}") ) }.join(",\n") %>", - "short": false - } - <% } - %> - ], - "footer": "Completed at <% out << dateComplete.format(java.time.format.DateTimeFormatter.ofLocalizedDateTime(java.time.format.FormatStyle.MEDIUM)) %> (duration: ${duration})" - } - ] -} diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/ampcombi_download.py b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/ampcombi_download.py deleted file mode 100755 index dd1373ce..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/ampcombi_download.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python3 - -######################################### -# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo) -# File: amp_database.py -# Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py -# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py -# Download Date: 2023-03-08, commit: a75bc00c -# This source code is licensed under the MIT license -######################################### - -# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond - -import pandas as pd -import requests -import os -from datetime import datetime -import subprocess -from Bio import SeqIO -import tempfile -import shutil - - -######################################## -# FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT -######################################### -def download_DRAMP(db): - ##Download the (table) file and store it in a results directory - url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx" - r = requests.get(url, allow_redirects=True) - with open(db + "/" + "general_amps.xlsx", "wb") as f: - f.write(r.content) - ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded - date = datetime.now().strftime("%Y_%m_%d") - ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx") - ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t") - ##Download the (fasta) file and store it in a results directory - urlfasta = ( - "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta" - ) - z = requests.get(urlfasta) - fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta") - with open(fasta_path, "wb") as f: - f.write(z.content) - ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets) - new_fasta = db + "/" + f"general_amps_{date}_clean.fasta" - seq_record = SeqIO.parse(open(fasta_path), "fasta") - with open(new_fasta, "w") as f: - for record in seq_record: - id, sequence = record.id, str(record.seq) - letters = [ - "A", - "C", - "D", - "E", - "F", - "G", - "H", - "I", - "K", - "L", - "M", - "N", - "P", - "Q", - "R", - "S", - "T", - "V", - "W", - "Y", - ] - new = "".join(i for i in sequence if i in letters) - f.write(">" + id + "\n" + new + "\n") - return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx") - - -download_DRAMP("amp_ref_database") diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/comBGC.py b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/comBGC.py deleted file mode 100755 index 3afd6aec..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/comBGC.py +++ /dev/null @@ -1,659 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Jasmin Frangenberg and released under the MIT license. -# See below for full license text. - -from Bio import SeqIO -import pandas as pd -import argparse -import os -import re - -""" -=============================================================================== -MIT License -=============================================================================== - -Copyright (c) 2023 Jasmin Frangenberg - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -SOFTWARE. -""" - -tool_version = "0.6.1" -welcome = """\ - ........................ - * comBGC v.{version} * - ........................ - This tool aggregates the results of BGC prediction tools: - antiSMASH, deepBGC, and GECCO - For detailed usage documentation please refer - to https://nf-co.re/funcscan - .........................................................""".format( - version=tool_version -) - -# Initialize parser -parser = argparse.ArgumentParser( - prog="comBGC", - formatter_class=argparse.RawTextHelpFormatter, - description=(welcome), - add_help=True, -) - -# Input options -parser.add_argument( - "-i", - "--input", - metavar="PATH(s)", - dest="input", - nargs="*", - help="""path(s) to the required output file(s) of antiSMASH, DeepBGC and/or GECCO -these can be: -- antiSMASH: .gbk and (optional) knownclusterblast/ directory -- DeepBGC: .bgc.tsv -- GECCO: .clusters.tsv -Note: Please provide files from a single sample only. If you would like to -summarize multiple samples, please see the --antismash_multiple_samples flag.""", -) -parser.add_argument( - "-o", - "--outdir", - metavar="PATH", - dest="outdir", - nargs="?", - help="directory for comBGC output. Default: current directory", - type=str, - default=".", -) -parser.add_argument( - "-a", - "--antismash_multiple_samples", - metavar="PATH", - dest="antismash_multiple_samples", - nargs="?", - help="""directory of antiSMASH output. Should contain subfolders (one per -sample). Can only be used if --input is not specified.""", - type=str, -) -parser.add_argument( - "-vv", "--verbose", help="increase output verbosity", action="store_true" -) -parser.add_argument( - "-v", "--version", help="show version number and exit", action="store_true" -) - -# Get command line arguments -args = parser.parse_args() - -# Assign input arguments to variables -input = args.input -dir_antismash = args.antismash_multiple_samples -outdir = args.outdir -verbose = args.verbose -version = args.version - -if version: - exit("comBGC {version}".format(version=tool_version)) - -input_antismash = [] -input_deepbgc = [] -input_gecco = [] - -# Assign input files to respective tools -if input: - for path in input: - if path.endswith(".gbk"): - with open(path) as infile: - for line in infile: - if re.search("##GECCO-Data-START##", line): - input_gecco.append(path) - break - elif re.search("##antiSMASH-Data-START##", line): - input_antismash.append(path) - break - elif path.endswith("bgc.tsv"): - input_deepbgc = path - elif path.endswith("clusters.tsv"): - input_gecco.append(path) - elif path.endswith("knownclusterblast/"): - input_antismash.append(path) - -if input and dir_antismash: - exit( - "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)." - ) - -# Make sure that at least one input argument is given -if not (input_antismash or input_gecco or input_deepbgc or dir_antismash): - exit( - "Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help" - ) - -######################## -# ANTISMASH FUNCTIONS -######################## - - -def prepare_multisample_input_antismash(antismash_dir): - """ - Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories) - """ - sample_paths = [] - for root, subdirs, files in os.walk(antismash_dir): - antismash_file = "/".join([root, "index.html"]) - if os.path.exists(antismash_file): - sample = root.split("/")[-1] - gbk_path = "/".join([root, sample]) + ".gbk" - kkb_path = "/".join([root, "knownclusterblast"]) - if os.path.exists(kkb_path): - sample_paths.append([gbk_path, kkb_path]) - else: - sample_paths.append([gbk_path]) - return sample_paths - - -def parse_knownclusterblast(kcb_file_path): - """ - Extract MIBiG IDs from knownclusterblast TXT file. - """ - - with open(kcb_file_path) as kcb_file: - hits = 0 - MIBiG_IDs = [] - - for line in kcb_file: - if line == "Significant hits: \n" and not hits: - hits = 1 # Indicating that the following lines contain relevant information - elif line == "\n" and hits: - break - elif line != "Significant hits: \n" and hits: - MIBiG_ID = re.search("(BGC\d+)", line).group(1) - MIBiG_IDs.append(MIBiG_ID) - return MIBiG_IDs - - -def antismash_workflow(antismash_paths): - """ - Create data frame with aggregated antiSMASH output: - - Open summary GBK and grab relevant information. - - Extract the knownclusterblast output from the antiSMASH folder (MIBiG annotations) if present. - - Return data frame with aggregated info. - """ - - antismash_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - antismash_out = pd.DataFrame(columns=antismash_sum_cols) - - CDS_ID = [] - CDS_count = 0 - - # Distinguish input files (i.e. GBK file and "knownclusterblast" folder) - kcb_path = [] - for path in antismash_paths: - if re.search("knownclusterblast", path): - kcb_path = re.search(".*knownclusterblast.*", path).group() - else: - gbk_path = path - - kcb_files = [] - if kcb_path: - kcb_files = [ - file - for file in os.listdir(kcb_path) - if file.startswith("c") and file.endswith(".txt") - ] - - # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ - -2 - ] # Assuming file name equals sample name - if verbose: - print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") - - with open(gbk_path) as gbk: - for record in SeqIO.parse( - gbk, "genbank" - ): # GBK records are contigs in this case - # Initiate variables per contig - cluster_num = 1 - antismash_out_line = {} - Contig_ID = record.id - Product_class = "" - BGC_complete = "" - BGC_start = "" - BGC_end = "" - BGC_length = "" - PFAM_domains = [] - MIBiG_ID = "NA" - - for feature in record.features: - # Extract relevant infos from the first protocluster feature from the contig record - if feature.type == "protocluster": - if ( - antismash_out_line - ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { # Create dictionary of BGC info - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - antismash_out_line = {} - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - # Extract all the BGC info - Product_class = feature.qualifiers["product"] - for i in range(len(Product_class)): - Product_class[i] = ( - Product_class[i][0].upper() + Product_class[i][1:] - ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide - - if feature.qualifiers["contig_edge"] == ["True"]: - BGC_complete = "No" - elif feature.qualifiers["contig_edge"] == ["False"]: - BGC_complete = "Yes" - - BGC_start = ( - feature.location.start + 1 - ) # +1 because zero-based start position - BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start + 1 - - # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs - if kcb_files: - print(kcb_files) - kcb_file = "{}_c{}.txt".format( - record.id, str(cluster_num) - ) # Check if this filename is among the knownclusterblast files - if kcb_file in kcb_files: - MIBiG_IDs = ";".join( - parse_knownclusterblast( - os.path.join(kcb_path, kcb_file) - ) - ) - if MIBiG_IDs != "": - MIBiG_ID = MIBiG_IDs - cluster_num += 1 - - # Count functional CDSs (no pseudogenes) and get the PFAM annotation - elif ( - feature.type == "CDS" - and "translation" in feature.qualifiers.keys() - and BGC_start != "" - ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if ( - feature.location.end <= BGC_end - ): # Make sure CDS is within the current BGC region - if "locus_tag" in feature.qualifiers: - CDS_ID.append(feature.qualifiers["locus_tag"][0]) - CDS_count += 1 - if "sec_met_domain" in feature.qualifiers.keys(): - for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search( - "(.+) \(E-value", PFAM_domain - ).group(1) - PFAM_domains.append(PFAM_domain_name) - - # Create dictionary of BGC info - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - - if BGC_start != "": # Only keep records with BGCs - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - if verbose: - print("Done.") - return antismash_out - - -######################## -# DEEPBGC FUNCTIONS -######################## - - -def deepbgc_workflow(deepbgc_path): - """ - Create data frame with aggregated deepBGC output. - """ - - if verbose: - print("\nParsing deepBGC file\n... ", end="") - - # Prepare input and output columns - deepbgc_map_dict = { - "sequence_id": "Contig_ID", - "nucl_start": "BGC_start", - "nucl_end": "BGC_end", - "nucl_length": "BGC_length", - "num_proteins": "CDS_count", - "deepbgc_score": "BGC_probability", - "product_class": "Product_class", - "protein_ids": "CDS_ID", - "pfam_ids": "PFAM_domains", - } - deepbgc_sum_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - deepbgc_unused_cols = [ - "detector_version", - "detector_label", - "bgc_candidate_id", - "num_domains", - "num_bio_domains", - "product_activity", - "antibacterial", - "cytotoxic", - "inhibitor", - "antifungal", - "Alkaloid", - "NRP", - "Other", - "Polyketide", - "RiPP", - "Saccharide", - "Terpene", - "bio_pfam_ids", - ] - - # Grab deepBGC sample ID - sample = os.path.basename(deepbgc_path).rsplit(".bgc", 1)[0] - - # Initiate dataframe - deepbgc_out = pd.DataFrame(columns=deepbgc_sum_cols) - - # Add relevant deepBGC output columns per BGC - deepbgc_df = ( - pd.read_csv(deepbgc_path, sep="\t") - .drop(deepbgc_unused_cols, axis=1) - .rename(columns=deepbgc_map_dict) - ) - deepbgc_df["Sample_ID"] = sample - deepbgc_df["Prediction_tool"] = "deepBGC" - deepbgc_df["BGC_complete"] = "NA" - deepbgc_df["MIBiG_ID"] = "NA" - deepbgc_df["InterPro_ID"] = "NA" - - # Concatenate data frame to out w/o common index column (e.g. sample_id) due to duplicate row names - deepbgc_out = pd.concat([deepbgc_out, deepbgc_df], ignore_index=True, sort=False) - - # Return data frame with ordered columns - deepbgc_out = deepbgc_out[deepbgc_sum_cols] - if verbose: - print("Done.") - return deepbgc_out - - -######################## -# GECCO FUNCTIONS -######################## - - -def getInterProID(gbk_path): - """ - Retrieve InterPro IDs from GECCO GBK file. - """ - - with open(gbk_path) as gbk: - ip_ids = [] - id_pattern = 'InterPro\:(.*)"' - - for line in gbk: - if line.find("InterPro:") != -1: - new_id = re.search(id_pattern, line).group(1) - ip_ids.append(new_id) - ipids_str = ";".join(map(str, ip_ids)) - return ipids_str - - -def gecco_workflow(gecco_paths): - """ - Create data frame with aggregated GECCO output. - """ - - if verbose: - print("\nParsing GECCO files\n... ", end="") - - # GECCO output columns that can be mapped (comBGC:GECCO) - map_dict = { - "sequence_id": "Contig_ID", - "bgc_id": "cluster_id", - "type": "Product_class", - "average_p": "BGC_probability", - "start": "BGC_start", - "end": "BGC_end", - "domains": "PFAM_domains", - "proteins": "CDS_ID", - } - summary_cols = [ - "Sample_ID", - "Prediction_tool", - "Contig_ID", - "Product_class", - "BGC_probability", - "BGC_complete", - "BGC_start", - "BGC_end", - "BGC_length", - "CDS_ID", - "CDS_count", - "PFAM_domains", - "MIBiG_ID", - "InterPro_ID", - ] - unused_cols = [ - "max_p", - "alkaloid_probability", - "polyketide_probability", - "ripp_probability", - "saccharide_probability", - "terpene_probability", - "nrp_probability", - ] - - tsv_path = "" - gbk_paths = [] - - for path in gecco_paths: - if path.endswith(".tsv"): - tsv_path = path - else: - gbk_paths.append(path) - - # Initiate dataframe - gecco_out = pd.DataFrame(columns=summary_cols) - - # Add sample information - sample = tsv_path.split("/")[-1].split(".")[0] - gecco_df = ( - pd.read_csv(tsv_path, sep="\t") - .drop(unused_cols, axis=1) - .rename(columns=map_dict) - ) - - # Fill columns (1 row per BGC) - gecco_df["Sample_ID"] = sample - gecco_df["BGC_length"] = gecco_df["BGC_end"] - gecco_df["BGC_start"] - gecco_df["CDS_count"] = [ - len(gecco_df["CDS_ID"].iloc[i].split(";")) for i in range(0, gecco_df.shape[0]) - ] # Number of contigs in 'Annotation_ID' - gecco_df["Prediction_tool"] = "GECCO" - - # Add column 'InterPro_ID' - for gbk_path in gbk_paths: - bgc_id = gbk_path.split("/")[-1][0:-4] - gecco_df.loc[gecco_df["cluster_id"] == bgc_id, "InterPro_ID"] = getInterProID( - gbk_path - ) - - # Add empty columns with no output from GECCO - gecco_df["BGC_complete"] = "NA" - gecco_df["MIBiG_ID"] = "NA" - gecco_out = pd.concat([gecco_out, gecco_df]) - - # Fill all empty cells with NA - for row in range(len(gecco_df["PFAM_domains"])): - if gecco_out["PFAM_domains"].isnull().values[row]: - gecco_out.loc[row, "PFAM_domains"] = "NA" - - # Return data frame with ordered columns - gecco_out = gecco_out[summary_cols] - - if verbose: - print("Done.") - - return gecco_out - - -######################## -# MAIN -######################## - -if __name__ == "__main__": - if input_antismash: - tools = { - "antiSMASH": input_antismash, - "deepBGC": input_deepbgc, - "GECCO": input_gecco, - } - elif dir_antismash: - tools = {"antiSMASH": dir_antismash} - else: - tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco} - - tools_provided = {} - - for tool in tools.keys(): - if tools[tool]: - tools_provided[tool] = tools[tool] - - if verbose: - print(welcome) - print("\nYou provided input for: " + ", ".join(tools_provided.keys())) - - # Aggregate BGC information into data frame - summary_antismash = pd.DataFrame() - summary_deepbgc = pd.DataFrame() - summary_gecco = pd.DataFrame() - - for tool in tools_provided.keys(): - if tool == "antiSMASH": - if dir_antismash: - antismash_paths = prepare_multisample_input_antismash(dir_antismash) - for input_antismash in antismash_paths: - summary_antismash_temp = antismash_workflow(input_antismash) - summary_antismash = pd.concat( - [summary_antismash, summary_antismash_temp] - ) - else: - summary_antismash = antismash_workflow(input_antismash) - elif tool == "deepBGC": - summary_deepbgc = deepbgc_workflow(input_deepbgc) - elif tool == "GECCO": - summary_gecco = gecco_workflow(input_gecco) - - # Summarize and sort data frame - summary_all = pd.concat([summary_antismash, summary_deepbgc, summary_gecco]) - summary_all.sort_values( - by=["Sample_ID", "Contig_ID", "BGC_start", "BGC_length", "Prediction_tool"], - axis=0, - inplace=True, - ) - - # Rearrange and rename the columns in the summary df - summary_all = summary_all.iloc[:, [0, 2, 1] + list(range(3, len(summary_all.columns)))] - summary_all.rename(columns={'Sample_ID':'sample_id', 'Contig_ID':'contig_id', 'CDS_ID':'BGC_region_contig_ids'}, inplace=True) - - # Write results to TSV - if not os.path.exists(outdir): - os.makedirs(outdir) - summary_all.to_csv( - os.path.join(outdir, "combgc_summary.tsv"), sep="\t", index=False - ) - print("Your BGC summary file is: " + os.path.join(outdir, "combgc_summary.tsv")) diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py deleted file mode 100755 index 14ea73a1..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin/merge_taxonomy.py +++ /dev/null @@ -1,231 +0,0 @@ -#!/usr/bin/env python3 - -# Written by Anan Ibrahim and released under the MIT license. -# See git repository (https://github.com/Darcy220606/AMPcombi) for full license text. -# Date: March 2024 -# Version: 0.1.0 - -# Required modules -import sys -import os -import pandas as pd -import numpy as np -import argparse - -tool_version = "0.1.0" -######################################### -# TOP LEVEL: AMPCOMBI -######################################### -parser = argparse.ArgumentParser(prog = 'merge_taxonomy', formatter_class=argparse.RawDescriptionHelpFormatter, - usage='%(prog)s [options]', - description=('''\ - ............................................................................. - *merge_taxonomy* - ............................................................................. - This script merges all three funcscan workflows with - MMseqs2 taxonomy results. This is done in three submodules that can be - activated seperately. - .............................................................................'''), - epilog='''Thank you for running taxonomy_merge!''', - add_help=True) -parser.add_argument('--version', action='version', version='merge_taxonomy ' + tool_version) - -######################################### -# SUBPARSERS -######################################### -subparsers = parser.add_subparsers(required=True) - -######################################### -# SUBPARSER: AMPCOMBI -######################################### -ampcombi_parser = subparsers.add_parser('ampcombi_taxa') - -ampcombi_parser.add_argument("--ampcombi", dest="amp", nargs='?', help="Enter the path to the ampcombi_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='ampcombi_complete_summary.csv') -ampcombi_parser.add_argument("--taxonomy", dest="taxa1", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: COMBGC -######################################### -combgc_parser = subparsers.add_parser('combgc_taxa') - -combgc_parser.add_argument("--combgc", dest="bgc", nargs='?', help="Enter the path to the combgc_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='combgc_complete_summary.csv') -combgc_parser.add_argument("--taxonomy", dest="taxa2", nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# SUBPARSER: HAMRONIZATION -######################################### -hamronization_parser = subparsers.add_parser('hamronization_taxa') - -hamronization_parser.add_argument("--hamronization", dest="arg", nargs='?', help="Enter the path to the hamronization_complete_summary.tsv' \n (default: %(default)s)", - type=str, default='hamronization_complete_summary.csv') -hamronization_parser.add_argument("--taxonomy", dest="taxa3",nargs='+', help="Enter the list of taxonomy files for all samples. ") - -######################################### -# TAXONOMY -######################################### -def reformat_mmseqs_taxonomy(mmseqs_taxonomy): - mmseqs2_df = pd.read_csv(mmseqs_taxonomy, sep='\t', header=None, names=['contig_id', 'taxid', 'rank_label', 'scientific_name', 'lineage', 'mmseqs_lineage_contig']) - # remove the lineage column - mmseqs2_df.drop('lineage', axis=1, inplace=True) - mmseqs2_df['mmseqs_lineage_contig'].unique() - # convert any classification that has Eukaryota/root to NaN as funcscan targets bacteria ONLY ** - for i, row in mmseqs2_df.iterrows(): - lineage = str(row['mmseqs_lineage_contig']) - if 'Eukaryota' in lineage or 'root' in lineage: - mmseqs2_df.at[i, 'mmseqs_lineage_contig'] = np.nan - # insert the sample name in the first column according to the file basename - file_basename = os.path.basename(mmseqs_taxonomy) - filename = os.path.splitext(file_basename)[0] - mmseqs2_df.insert(0, 'sample_id', filename) - return mmseqs2_df - -######################################### -# FUNCTION: AMPCOMBI -######################################### -def ampcombi_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - ampcombi = args.amp - taxa_list = args.taxa1 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('ampcombi_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: COMBGC -######################################### -def combgc_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - combgc = args.bgc - taxa_list = args.taxa2 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(combgc, sep='\t') - # make sure 1st and 2nd column have the same column labels - tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) - tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('combgc_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# FUNCTION: HAMRONIZATION -######################################### -def hamronization_taxa(args): - merged_df = pd.DataFrame() - - # assign input args to variables - hamronization = args.arg - taxa_list = args.taxa3 - - # prepare the taxonomy files - taxa_df = pd.DataFrame() - # append the dfs to the taxonomy_files_combined - for file in taxa_list: # list of taxa files ['',''] - df = reformat_mmseqs_taxonomy(file) - taxa_df = pd.concat([taxa_df, df]) - - # filter the tool df - tool_df = pd.read_csv(hamronization, sep='\t') - # rename the columns - tool_df.rename(columns={'input_file_name':'sample_id', 'input_sequence_id':'contig_id'}, inplace=True) - # reorder the columns - new_order = ['sample_id', 'contig_id'] + [col for col in tool_df.columns if col not in ['sample_id', 'contig_id']] - tool_df = tool_df.reindex(columns=new_order) - # grab the real contig id in another column copy for merging - tool_df['contig_id_merge'] = tool_df['contig_id'].str.rsplit('_', 1).str[0] - - # merge rows from taxa to ampcombi_df based on substring match in sample_id - # grab the unique sample names from the taxonomy table - samples_taxa = taxa_df['sample_id'].unique() - # for every sampleID in taxadf merge the results - for sampleID in samples_taxa: - # subset ampcombi - subset_tool = tool_df.loc[tool_df['sample_id'].str.contains(sampleID)] - # subset taxa - subset_taxa = taxa_df.loc[taxa_df['sample_id'].str.contains(sampleID)] - # merge - subset_df = pd.merge(subset_tool, subset_taxa, left_on = 'contig_id_merge', right_on='contig_id', how='left') - # cleanup the table - columnsremove = ['contig_id_merge','contig_id_y', 'sample_id_y'] - subset_df.drop(columnsremove, axis=1, inplace=True) - subset_df.rename(columns={'contig_id_x': 'contig_id', 'sample_id_x':'sample_id'},inplace=True) - # append in the combined_df - merged_df = merged_df.append(subset_df, ignore_index=True) - - # write to file - merged_df.to_csv('hamronization_complete_summary_taxonomy.tsv', sep='\t', index=False) - -######################################### -# SUBPARSERS: DEFAULT -######################################### -ampcombi_parser.set_defaults(func=ampcombi_taxa) -combgc_parser.set_defaults(func=combgc_taxa) -hamronization_parser.set_defaults(func=hamronization_taxa) - -if __name__ == '__main__': - args = parser.parse_args() - args.func(args) # call the default function diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log deleted file mode 100644 index 621b5175..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log +++ /dev/null @@ -1,272 +0,0 @@ -May-15 08:33:16.896 [main] DEBUG nextflow.cli.Launcher - $> nextflow -quiet -log /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log run /home/james/git/nf-core/funcscan/main.nf -c /home/james/git/nf-core/funcscan/nextflow.config -c /home/james/git/nf-core/funcscan/nextflow.config -params-file /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json -ansi-log false -profile test_nothing,singularity -with-trace /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv -w /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/work -May-15 08:33:17.001 [main] INFO nextflow.cli.CmdRun - N E X T F L O W ~ version 24.03.0-edge -May-15 08:33:17.026 [main] DEBUG nextflow.plugin.PluginsFacade - Setting up plugin manager > mode=prod; embedded=false; plugins-dir=/home/james/.nextflow/plugins; core-plugins: nf-amazon@2.4.2,nf-azure@1.6.0,nf-cloudcache@0.4.1,nf-codecommit@0.2.0,nf-console@1.1.1,nf-ga4gh@1.2.0,nf-google@1.12.0,nf-tower@1.9.0,nf-wave@1.4.0 -May-15 08:33:17.040 [main] INFO o.pf4j.DefaultPluginStatusProvider - Enabled plugins: [] -May-15 08:33:17.041 [main] INFO o.pf4j.DefaultPluginStatusProvider - Disabled plugins: [] -May-15 08:33:17.045 [main] INFO org.pf4j.DefaultPluginManager - PF4J version 3.10.0 in 'deployment' mode -May-15 08:33:17.061 [main] INFO org.pf4j.AbstractPluginManager - No plugins -May-15 08:33:17.093 [main] DEBUG nextflow.config.ConfigBuilder - Found config home: /home/james/.nextflow/config -May-15 08:33:17.096 [main] DEBUG nextflow.config.ConfigBuilder - Found config base: /home/james/git/nf-core/funcscan/nextflow.config -May-15 08:33:17.103 [main] DEBUG nextflow.config.ConfigBuilder - User config file: /home/james/git/nf-core/funcscan/nextflow.config -May-15 08:33:17.104 [main] DEBUG nextflow.config.ConfigBuilder - User config file: /home/james/git/nf-core/funcscan/nextflow.config -May-15 08:33:17.107 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/.nextflow/config -May-15 08:33:17.107 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/git/nf-core/funcscan/nextflow.config -May-15 08:33:17.108 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/git/nf-core/funcscan/nextflow.config -May-15 08:33:17.108 [main] DEBUG nextflow.config.ConfigBuilder - Parsing config file: /home/james/git/nf-core/funcscan/nextflow.config -May-15 08:33:17.145 [main] DEBUG n.secret.LocalSecretsProvider - Secrets store: /home/james/.nextflow/secrets/store.json -May-15 08:33:17.152 [main] DEBUG nextflow.secret.SecretsLoader - Discovered secrets providers: [nextflow.secret.LocalSecretsProvider@39aa45a1] - activable => nextflow.secret.LocalSecretsProvider@39aa45a1 -May-15 08:33:17.200 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` -May-15 08:33:17.947 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` -May-15 08:33:19.903 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` -May-15 08:33:20.417 [main] DEBUG nextflow.config.ConfigBuilder - Applying config profile: `test_nothing,singularity` -May-15 08:33:20.914 [main] DEBUG nextflow.config.ConfigBuilder - Available config profiles: [debug, apptainer, test_taxonomy, nfshard, test_bgc_bakta, test_deeparg, test_prokka, test_bgc_prokka, test_bgc_pyrodigal, docker, gitpod, shifter, test_nothing, mamba, charliecloud, conda, singularity, test_pyrodigal, test_bakta, arm, test_full, podman] -May-15 08:33:21.034 [main] DEBUG nextflow.cli.CmdRun - Applied DSL=2 from script declaration -May-15 08:33:21.057 [main] INFO nextflow.cli.CmdRun - Launching `/home/james/git/nf-core/funcscan/main.nf` [amazing_neumann] DSL2 - revision: 70185db88e -May-15 08:33:21.059 [main] DEBUG nextflow.plugin.PluginsFacade - Plugins declared=[nf-validation@1.1.3] -May-15 08:33:21.060 [main] DEBUG nextflow.plugin.PluginsFacade - Plugins default=[] -May-15 08:33:21.061 [main] DEBUG nextflow.plugin.PluginsFacade - Plugins resolved requirement=[nf-validation@1.1.3] -May-15 08:33:21.062 [main] DEBUG nextflow.plugin.PluginUpdater - Installing plugin nf-validation version: 1.1.3 -May-15 08:33:21.074 [main] INFO org.pf4j.AbstractPluginManager - Plugin 'nf-validation@1.1.3' resolved -May-15 08:33:21.074 [main] INFO org.pf4j.AbstractPluginManager - Start plugin 'nf-validation@1.1.3' -May-15 08:33:21.093 [main] DEBUG nextflow.plugin.BasePlugin - Plugin started nf-validation@1.1.3 -May-15 08:33:21.213 [main] DEBUG nextflow.Session - Session UUID: 01487486-909f-4288-935a-1a5a5ce793cf -May-15 08:33:21.214 [main] DEBUG nextflow.Session - Run name: amazing_neumann -May-15 08:33:21.214 [main] DEBUG nextflow.Session - Executor pool size: 16 -May-15 08:33:21.225 [main] DEBUG nextflow.file.FilePorter - File porter settings maxRetries=3; maxTransfers=50; pollTimeout=null -May-15 08:33:21.231 [main] DEBUG nextflow.util.ThreadPoolBuilder - Creating thread pool 'FileTransfer' minSize=10; maxSize=48; workQueue=LinkedBlockingQueue[10000]; allowCoreThreadTimeout=false -May-15 08:33:21.255 [main] DEBUG nextflow.cli.CmdRun - - Version: 24.03.0-edge build 5908 - Created: 15-04-2024 09:12 UTC (11:12 CEST) - System: Linux 6.5.0-28-generic - Runtime: Groovy 4.0.21 on OpenJDK 64-Bit Server VM 17.0.10-internal+0-adhoc..src - Encoding: UTF-8 (UTF-8) - Process: 24010@bionb103 [172.18.0.1] - CPUs: 16 - Mem: 31 GB (17.2 GB) - Swap: 2 GB (2 GB) -May-15 08:33:21.280 [main] DEBUG nextflow.Session - Work-dir: /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/work [ext2/ext3] -May-15 08:33:21.320 [main] DEBUG nextflow.executor.ExecutorFactory - Extension executors providers=[] -May-15 08:33:21.333 [main] DEBUG nextflow.Session - Observer factory: DefaultObserverFactory -May-15 08:33:21.449 [main] DEBUG nextflow.cache.CacheFactory - Using Nextflow cache factory: nextflow.cache.DefaultCacheFactory -May-15 08:33:21.478 [main] DEBUG nextflow.util.CustomThreadPool - Creating default thread pool > poolSize: 17; maxThreads: 1000 -May-15 08:33:21.580 [main] DEBUG nextflow.Session - Session start -May-15 08:33:21.584 [main] DEBUG nextflow.trace.TraceFileObserver - Workflow started -- trace file: /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv -May-15 08:33:21.843 [main] DEBUG nextflow.script.ScriptRunner - > Launching execution -May-15 08:33:23.267 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsHelp:paramsHelp]; plugin Id: nf-validation -May-15 08:33:23.298 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryLog:paramsSummaryLog]; plugin Id: nf-validation -May-15 08:33:23.300 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [validateParameters:validateParameters]; plugin Id: nf-validation -May-15 08:33:23.307 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryMap:paramsSummaryMap]; plugin Id: nf-validation -May-15 08:33:23.308 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [fromSamplesheet:fromSamplesheet]; plugin Id: nf-validation -May-15 08:33:23.543 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryMap:paramsSummaryMap, validateParameters:validateParameters, paramsHelp:paramsHelp, paramsSummaryLog:paramsSummaryLog, fromSamplesheet:fromSamplesheet]; plugin Id: nf-validation -May-15 08:33:28.304 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsHelp:paramsHelp]; plugin Id: nf-validation -May-15 08:33:28.305 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryLog:paramsSummaryLog]; plugin Id: nf-validation -May-15 08:33:28.306 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [validateParameters:validateParameters]; plugin Id: nf-validation -May-15 08:33:28.311 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [paramsSummaryMap:paramsSummaryMap]; plugin Id: nf-validation -May-15 08:33:28.312 [main] DEBUG nextflow.script.IncludeDef - Loading included plugin extensions with names: [fromSamplesheet:fromSamplesheet]; plugin Id: nf-validation -May-15 08:33:28.563 [main] DEBUG nextflow.Nextflow - Using schema file: nextflow_schema.json -May-15 08:33:28.565 [main] WARN nextflow.script.ScriptBinding - Access to undefined parameter `monochromeLogs` -- Initialise it to a default value eg. `params.monochromeLogs = some_value` -May-15 08:33:28.580 [main] INFO nextflow.Nextflow - - ------------------------------------------------------- - ,--./,-. - ___ __ __ __ ___ /,-._.--~' - |\ | |__ __ / ` / \ |__) |__ } { - | \| | \__, \__/ | \ |___ \`-._,-`-, - `._,._,' - nf-core/funcscan v1.2.0dev ------------------------------------------------------- -Core Nextflow options - runName : amazing_neumann - containerEngine : singularity - launchDir : /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb - workDir : /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/work - projectDir : /home/james/git/nf-core/funcscan - userName : james - profile : test_nothing,singularity - configFiles :  - -Input/output options - input : https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv - outdir : /home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output - -Annotation - annotation_tool : prodigal - -AMP: HMMSearch - amp_hmmsearch_models : https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm - -AMP: AMPcombi - amp_ampcombi_cutoff : 0 - -ARG: AMRFinderPlus - arg_amrfinderplus_identmin: -1 - -Institutional config options - config_profile_name : Test nothing profile - config_profile_description: Minimal test dataset to check pipeline function - -Max job request options - max_cpus : 2 - max_memory : 8.GB - max_time : 6.h - -!! Only displaying parameters that differ from the pipeline defaults !! ------------------------------------------------------- -If you use nf-core/funcscan for your analysis please cite: - -* The pipeline - 10.5281/zenodo.7643099 - -* The nf-core framework - https://doi.org/10.1038/s41587-020-0439-x - -* Software dependencies - https://github.com/nf-core/funcscan/blob/master/CITATIONS.md ------------------------------------------------------- -May-15 08:33:28.581 [main] DEBUG nextflow.validation.SchemaValidator - Starting parameters validation -May-15 08:33:28.773 [main] ERROR nextflow.validation.SchemaValidator - ERROR: Validation of pipeline parameters failed! -May-15 08:33:28.778 [main] DEBUG nextflow.script.ScriptRunner - Parsed script files: - Script_310dcd2bd0fb23f0: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/taxa_class.nf - Script_15465459328e34d2: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/bgc.nf - Script_e778ba9b144f04a6: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/amrfinderplus/main.nf - Script_9da5c449a8b5b045: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/fargene/main.nf - Script_389ffe497ff83fae: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/abricate/run/main.nf - Script_849ecd4c0074e984: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/pyrodigal/main.nf - Script_c855a4a3eef7502b: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/tabix/bgzip/main.nf - Script_85bcdf5f4be88b30: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deepbgc/download/main.nf - Script_1b02431c8778e9b4: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deepbgc/pipeline/main.nf - Script_34a6e65ee7dbdbe0: /home/james/git/nf-core/funcscan/./subworkflows/local/utils_nfcore_funcscan_pipeline/../../nf-core/utils_nextflow_pipeline/main.nf - Script_8e343c8082eeb205: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/deeparg/downloaddata/main.nf - Script_a7d371fe23db7aab: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/utils_nfcore_funcscan_pipeline/../../nf-core/utils_nfvalidation_plugin/main.nf - Script_7e21c55e2e5c5d7d: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/local/combgc.nf - Script_11299cb12a111d0f: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/multiqc/main.nf - Script_d0681043cdd3b4fd: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/prokka/main.nf - Script_13768c8fee03b0e0: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/gunzip/main.nf - Script_4dc6e4265218f515: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/amrfinderplus/run/main.nf - Script_120c32a2cacdca46: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/prodigal/main.nf - Script_8b6f2bf5665f668d: /home/james/git/nf-core/funcscan/./workflows/../modules/nf-core/bakta/bakta/main.nf - Script_1b9479cdb4b96560: /home/james/git/nf-core/funcscan/./workflows/funcscan.nf - Script_4a14c8b0446f6316: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/ampcombi/main.nf - Script_ec22fe5c5308d067: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/hamronization/fargene/main.nf - Script_e7515b99017b2443: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/rgi/main/main.nf - Script_30dd41775cde02b7: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/antismash/antismashlitedownloaddatabases/main.nf - Script_be0adedc591c66cc: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/nf-core/utils_nfcore_pipeline/main.nf - Script_72e6299e1223312c: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/amplify/predict/main.nf - Script_89f1c603c5c407d5: /home/james/git/nf-core/funcscan/./subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf - 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Script_c72c19ef4b7b4de4: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/../../modules/nf-core/gecco/run/main.nf - Script_2e079b9dc5018727: /home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/amp.nf -May-15 08:33:28.779 [main] DEBUG nextflow.Session - Session aborted -- Cause: The following invalid input values have been detected: - -* --input: the file or directory 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' does not exist. - - -May-15 08:33:28.794 [main] DEBUG nextflow.cli.Launcher - Operation aborted -nextflow.validation.SchemaValidationException: The following invalid input values have been detected: - -* --input: the file or directory 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' does not exist. - - - at nextflow.validation.SchemaValidator.validateParameters(SchemaValidator.groovy:392) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) - at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) - at java.base/java.lang.reflect.Method.invoke(Method.java:568) - at nextflow.script.FunctionDef.invoke_a(FunctionDef.groovy:64) - at nextflow.script.ComponentDef.invoke_o(ComponentDef.groovy:40) - at nextflow.script.WorkflowBinding.invokeMethod(WorkflowBinding.groovy:102) - at org.codehaus.groovy.runtime.InvokerHelper.invokePogoMethod(InvokerHelper.java:651) - at org.codehaus.groovy.runtime.InvokerHelper.invokeMethod(InvokerHelper.java:628) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeOnDelegationObjects(ClosureMetaClass.java:391) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:330) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) - at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) - at Script_a7d371fe23db7aab$_runScript_closure1$_closure2.doCall(Script_a7d371fe23db7aab:57) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) - at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) - at java.base/java.lang.reflect.Method.invoke(Method.java:568) - at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:343) - at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:328) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:279) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) - at groovy.lang.Closure.call(Closure.java:433) - at groovy.lang.Closure.call(Closure.java:412) - at nextflow.script.WorkflowDef.run0(WorkflowDef.groovy:204) - at nextflow.script.WorkflowDef.run(WorkflowDef.groovy:188) - at nextflow.script.BindableDef.invoke_a(BindableDef.groovy:51) - at nextflow.script.ComponentDef.invoke_o(ComponentDef.groovy:40) - at nextflow.script.WorkflowBinding.invokeMethod(WorkflowBinding.groovy:102) - at org.codehaus.groovy.runtime.InvokerHelper.invokePogoMethod(InvokerHelper.java:651) - at org.codehaus.groovy.runtime.InvokerHelper.invokeMethod(InvokerHelper.java:628) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeOnDelegationObjects(ClosureMetaClass.java:391) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:330) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) - at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) - at Script_89f1c603c5c407d5$_runScript_closure2$_closure4.doCall(Script_89f1c603c5c407d5:60) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) - at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) - at java.base/java.lang.reflect.Method.invoke(Method.java:568) - at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:343) - at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:328) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:279) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) - at groovy.lang.Closure.call(Closure.java:433) - at groovy.lang.Closure.call(Closure.java:412) - at nextflow.script.WorkflowDef.run0(WorkflowDef.groovy:204) - at nextflow.script.WorkflowDef.run(WorkflowDef.groovy:188) - at nextflow.script.BindableDef.invoke_a(BindableDef.groovy:51) - at nextflow.script.ComponentDef.invoke_o(ComponentDef.groovy:40) - at nextflow.script.WorkflowBinding.invokeMethod(WorkflowBinding.groovy:102) - at org.codehaus.groovy.runtime.InvokerHelper.invokePogoMethod(InvokerHelper.java:651) - at org.codehaus.groovy.runtime.InvokerHelper.invokeMethod(InvokerHelper.java:628) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeOnDelegationObjects(ClosureMetaClass.java:391) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:330) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) - at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) - at Script_6a1974aa0e5ef6af$_runScript_closure2$_closure4.doCall(Script_6a1974aa0e5ef6af:72) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) - at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) - at java.base/java.lang.reflect.Method.invoke(Method.java:568) - at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:343) - at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:328) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:279) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1007) - at groovy.lang.Closure.call(Closure.java:433) - at groovy.lang.Closure.call(Closure.java:412) - at nextflow.script.WorkflowDef.run0(WorkflowDef.groovy:204) - at nextflow.script.WorkflowDef.run(WorkflowDef.groovy:188) - at nextflow.script.BindableDef.invoke_a(BindableDef.groovy:51) - at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) - at nextflow.script.BaseScript.run0(BaseScript.groovy:180) - at org.codehaus.groovy.vmplugin.v8.IndyInterface.fromCache(IndyInterface.java:321) - at nextflow.script.BaseScript.run(BaseScript.groovy:189) - at nextflow.script.ScriptParser.runScript(ScriptParser.groovy:236) - at nextflow.script.ScriptRunner.run(ScriptRunner.groovy:242) - at nextflow.script.ScriptRunner.execute(ScriptRunner.groovy:137) - at nextflow.cli.CmdRun.run(CmdRun.groovy:368) - at nextflow.cli.Launcher.run(Launcher.groovy:500) - at nextflow.cli.Launcher.main(Launcher.groovy:672) diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json deleted file mode 100644 index f28862da..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/params.json +++ /dev/null @@ -1 +0,0 @@ -{"outdir":"/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output"} \ No newline at end of file diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err deleted file mode 100644 index 9486bc5b..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.err +++ /dev/null @@ -1,12 +0,0 @@ -curl: (6) Could not resolve host: www.nextflow.io -WARNING: Could not load nf-core/config profiles: https://raw.githubusercontent.com/nf-core/configs/master/nfcore_custom.config -WARNING: Could not load nf-core/config/funcscan profiles: https://raw.githubusercontent.com/nf-core/configs/master/pipeline/funcscan.config -WARNING: Could not load nf-core/config profiles: https://raw.githubusercontent.com/nf-core/configs/master/nfcore_custom.config -WARNING: Could not load nf-core/config/funcscan profiles: https://raw.githubusercontent.com/nf-core/configs/master/pipeline/funcscan.config -WARNING: Could not load nf-core/config profiles: https://raw.githubusercontent.com/nf-core/configs/master/nfcore_custom.config -WARNING: Could not load nf-core/config/funcscan profiles: https://raw.githubusercontent.com/nf-core/configs/master/pipeline/funcscan.config -The following invalid input values have been detected: - -* --input: the file or directory 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' does not exist. - - -- Check script '/home/james/git/nf-core/funcscan/./workflows/../subworkflows/local/utils_nfcore_funcscan_pipeline/../../nf-core/utils_nfvalidation_plugin/main.nf' at line: 57 or see '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log' file for more details diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out deleted file mode 100644 index 71aa3e82..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/std.out +++ /dev/null @@ -1,3 +0,0 @@ -ERROR ~ ERROR: Validation of pipeline parameters failed! - - -- Check '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/nextflow.log' file for details diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv deleted file mode 100644 index 6b739acd..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/trace.csv +++ /dev/null @@ -1 +0,0 @@ -task_id hash native_id name status exit submit duration realtime %cpu peak_rss peak_vmem rchar wchar diff --git a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json b/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json deleted file mode 100644 index 82aaa6e1..00000000 --- a/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output/pipeline_info/params_2024-05-15_08-33-28.json +++ /dev/null @@ -1,180 +0,0 @@ -{ - "max_memory": "8.GB", - "max_cpus": 2, - "input": "https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv", - "contig_qc_lengththreshold": 3000, - "contig_qc_savesplitfastas": false, - "run_taxa_classification": false, - "taxa_classification_tool": "mmseqs2", - "taxa_classification_mmseqs_databases_localpath": null, - "taxa_classification_mmseqs_databases_id": "Kalamari", - "taxa_classification_mmseqs_databases_savetmp": false, - "taxa_classification_mmseqs_taxonomy_savetmp": false, - "taxa_classification_mmseqs_taxonomy_searchtype": 2, - "taxa_classification_mmseqs_taxonomy_lcaranks": "kingdom,phylum,class,order,family,genus,species", - "taxa_classification_mmseqs_taxonomy_taxlineage": 1, - "taxa_classification_mmseqs_taxonomy_sensitivity": "5.0", - "taxa_classification_mmseqs_taxonomy_orffilters": "2.0", - "taxa_classification_mmseqs_taxonomy_lcamode": 3, - "taxa_classification_mmseqs_taxonomy_votemode": 1, - "annotation_tool": "prodigal", - "save_annotations": false, - "annotation_prodigal_singlemode": false, - "annotation_prodigal_closed": false, - "annotation_prodigal_transtable": 11, - "annotation_prodigal_forcenonsd": false, - "annotation_pyrodigal_singlemode": false, - "annotation_pyrodigal_closed": false, - "annotation_pyrodigal_transtable": 11, - "annotation_pyrodigal_forcenonsd": false, - "annotation_bakta_db_localpath": null, - "annotation_bakta_db_downloadtype": "full", - "annotation_bakta_singlemode": false, - "annotation_bakta_mincontiglen": 1, - "annotation_bakta_translationtable": 11, - "annotation_bakta_gram": "?", - "annotation_bakta_complete": false, - "annotation_bakta_renamecontigheaders": false, - "annotation_bakta_compliant": false, - "annotation_bakta_trna": false, - "annotation_bakta_tmrna": false, - "annotation_bakta_rrna": false, - "annotation_bakta_ncrna": false, - "annotation_bakta_ncrnaregion": false, - "annotation_bakta_crispr": false, - "annotation_bakta_skipcds": false, - "annotation_bakta_pseudo": false, - "annotation_bakta_skipsorf": false, - "annotation_bakta_gap": false, - "annotation_bakta_ori": false, - "annotation_bakta_activate_plot": false, - "annotation_prokka_singlemode": false, - "annotation_prokka_rawproduct": false, - "annotation_prokka_kingdom": "Bacteria", - "annotation_prokka_gcode": 11, - "annotation_prokka_cdsrnaolap": false, - "annotation_prokka_rnammer": false, - "annotation_prokka_mincontiglen": 1, - "annotation_prokka_evalue": 0.000001, - "annotation_prokka_coverage": 80, - "annotation_prokka_compliant": true, - "annotation_prokka_addgenes": false, - "annotation_prokka_retaincontigheaders": false, - "save_databases": false, - "run_amp_screening": false, - "amp_skip_amplify": false, - "amp_skip_macrel": false, - "amp_skip_ampir": false, - "amp_ampir_model": "precursor", - "amp_ampir_minlength": 10, - "amp_skip_hmmsearch": false, - "amp_hmmsearch_models": "https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm", - "amp_hmmsearch_savealignments": false, - "amp_hmmsearch_savetargets": false, - "amp_hmmsearch_savedomains": false, - "amp_ampcombi_db": null, - "amp_ampcombi_cutoff": 0, - "run_arg_screening": false, - "arg_skip_fargene": false, - "arg_fargene_hmmmodel": "class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme", - "arg_fargene_savetmpfiles": false, - "arg_fargene_minorflength": 90, - "arg_fargene_score": null, - "arg_fargene_translationformat": "pearson", - "arg_fargene_orffinder": false, - "arg_skip_rgi": false, - "arg_rgi_database": null, - "arg_rgi_savejson": false, - "arg_rgi_savetmpfiles": false, - "arg_rgi_alignmenttool": "BLAST", - "arg_rgi_includeloose": false, - "arg_rgi_includenudge": false, - "arg_rgi_lowquality": false, - "arg_rgi_data": "NA", - "arg_rgi_split_prodigal_jobs": true, - "arg_skip_amrfinderplus": false, - "arg_amrfinderplus_db": null, - "arg_amrfinderplus_identmin": -1, - "arg_amrfinderplus_coveragemin": 0.5, - "arg_amrfinderplus_translationtable": 11, - "arg_amrfinderplus_plus": false, - "arg_amrfinderplus_name": false, - "arg_skip_deeparg": false, - "arg_deeparg_data": null, - "arg_deeparg_data_version": 2, - "arg_deeparg_model": "LS", - "arg_deeparg_minprob": 0.8, - "arg_deeparg_alignmentidentity": 50, - "arg_deeparg_alignmentevalue": 1E-10, - "arg_deeparg_alignmentoverlap": 0.8, - "arg_deeparg_numalignmentsperentry": 1000, - "arg_skip_abricate": false, - "arg_abricate_db": "ncbi", - "arg_abricate_minid": 80, - "arg_abricate_mincov": 80, - "arg_hamronization_summarizeformat": "tsv", - "run_bgc_screening": false, - "bgc_skip_antismash": false, - "bgc_antismash_databases": null, - "bgc_antismash_installationdirectory": null, - "bgc_antismash_cbgeneral": false, - "bgc_antismash_cbknownclusters": false, - "bgc_antismash_cbsubclusters": false, - "bgc_antismash_smcogtrees": false, - "bgc_antismash_ccmibig": false, - "bgc_antismash_contigminlength": 1000, - "bgc_antismash_hmmdetectionstrictness": "relaxed", - "bgc_antismash_taxon": "bacteria", - "bgc_skip_deepbgc": false, - "bgc_deepbgc_database": null, - "bgc_deepbgc_score": 0.5, - "bgc_deepbgc_prodigalsinglemode": false, - "bgc_deepbgc_mergemaxproteingap": 0, - "bgc_deepbgc_mergemaxnuclgap": 0, - "bgc_deepbgc_minnucl": 1, - "bgc_deepbgc_minproteins": 1, - "bgc_deepbgc_mindomains": 1, - "bgc_deepbgc_minbiodomains": 0, - "bgc_deepbgc_classifierscore": 0.5, - "bgc_skip_gecco": false, - "bgc_gecco_cds": 3, - "bgc_gecco_threshold": 0.8, - "bgc_gecco_pfilter": 1E-9, - "bgc_gecco_edgedistance": 0, - "bgc_gecco_mask": false, - "bgc_skip_hmmsearch": false, - "bgc_hmmsearch_models": null, - "bgc_hmmsearch_savealignments": false, - "bgc_hmmsearch_savetargets": false, - "bgc_hmmsearch_savedomains": false, - "multiqc_config": null, - "multiqc_title": null, - "multiqc_logo": null, - "max_multiqc_email_size": "25.MB", - "multiqc_methods_description": null, - "outdir": "/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/output", - "publish_dir_mode": "copy", - "email": null, - "email_on_fail": null, - "plaintext_email": false, - "monochrome_logs": false, - "hook_url": null, - "help": false, - "version": false, - "config_profile_name": "Test nothing profile", - "config_profile_description": "Minimal test dataset to check pipeline function", - "custom_config_version": "master", - "custom_config_base": "https://raw.githubusercontent.com/nf-core/configs/master", - "config_profile_contact": null, - "config_profile_url": null, - "max_time": "6.h", - "validationFailUnrecognisedParams": false, - "validation-fail-unrecognised-params": false, - "validationLenientMode": false, - "validation-lenient-mode": false, - "validationSchemaIgnoreParams": "genomes,igenomes_base,fasta", - "validation-schema-ignore-params": "genomes,igenomes_base,fasta", - "validationShowHiddenParams": false, - "validation-show-hidden-params": false, - "validate_params": true -} \ No newline at end of file From 48c0cd4164724e090b15b636b438e0af5ac8551a Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 May 2024 11:59:46 +0200 Subject: [PATCH 144/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index dae85383..7ef451bf 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) +- [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) ### `Fixed` From 5ad3cdef144bcaedd5023febdbbbd61e9f663980 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 May 2024 12:25:07 +0200 Subject: [PATCH 145/341] Remove leftover nf-test testing cruft --- .nf-test.log | 73 ---------------------------------------------------- 1 file changed, 73 deletions(-) delete mode 100644 .nf-test.log diff --git a/.nf-test.log b/.nf-test.log deleted file mode 100644 index 3c6807b1..00000000 --- a/.nf-test.log +++ /dev/null @@ -1,73 +0,0 @@ -May-15 08:33:12.976 [main] INFO com.askimed.nf.test.App - nf-test 0.8.4 -May-15 08:33:12.996 [main] INFO com.askimed.nf.test.App - Arguments: [test, --tag, test_nothing, --profile, test_nothing,singularity] -May-15 08:33:14.232 [main] INFO com.askimed.nf.test.App - Nextflow Version: 24.03.0 -May-15 08:33:14.235 [main] INFO com.askimed.nf.test.commands.RunTestsCommand - Load config from file /home/james/git/nf-core/funcscan/nf-test.config... -May-15 08:33:14.721 [main] INFO com.askimed.nf.test.commands.RunTestsCommand - Detected 5 test files. -May-15 08:33:15.209 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/bin' -May-15 08:33:15.211 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. -May-15 08:33:15.212 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/7a4f4c60927aeca8dcdcbd5c7ed8a286/meta/assets' -May-15 08:33:15.215 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... -May-15 08:33:15.320 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/bin' -May-15 08:33:15.322 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. -May-15 08:33:15.322 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/4909f95c913a9685af4d2a9c9fa95d5b/meta/assets' -May-15 08:33:15.325 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... -May-15 08:33:15.398 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/bin' -May-15 08:33:15.399 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. -May-15 08:33:15.399 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/c942120d7cd43a13d3aa57ca51c91abb/meta/assets' -May-15 08:33:15.401 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... -May-15 08:33:15.470 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/bin' -May-15 08:33:15.471 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. -May-15 08:33:15.471 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/52b100158224458a81ca34b2864647e5/meta/assets' -May-15 08:33:15.473 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... -May-15 08:33:15.544 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/bin' to '/home/james/git/nf-core/funcscan/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/bin' -May-15 08:33:15.545 [main] WARN com.askimed.nf.test.config.FileStaging - File '/home/james/git/nf-core/funcscan/lib' not found. Ignore it. -May-15 08:33:15.545 [main] INFO com.askimed.nf.test.config.FileStaging - Copy directory '/home/james/git/nf-core/funcscan/assets' to '/home/james/git/nf-core/funcscan/.nf-test/tests/5c82ca266527e84f2d38c0fc3935a10d/meta/assets' -May-15 08:33:15.547 [main] DEBUG com.askimed.nf.test.core.AbstractTest - Stage 0 user provided files... -May-15 08:33:15.549 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Started test plan -May-15 08:33:15.549 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Running testsuite 'Test pipeline: NFCORE_FUNCSCAN' from file '/home/james/git/nf-core/funcscan/tests/test_nothing.nf.test'. -May-15 08:33:15.550 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Run test 'c942120d: test_nothing_profile'. type: com.askimed.nf.test.lang.pipeline.PipelineTest -May-15 08:33:28.876 [main] DEBUG com.askimed.nf.test.lang.extensions.SnapshotFile - Load snapshots from file '/home/james/git/nf-core/funcscan/tests/test_nothing.nf.test.snap' -May-15 08:33:28.903 [main] DEBUG com.askimed.nf.test.lang.extensions.Snapshot - Snapshots 'test_nothing_profile' do not match. -May-15 08:33:28.919 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Test 'c942120d: test_nothing_profile' finished. status: FAILED -org.codehaus.groovy.runtime.powerassert.PowerAssertionError: 4 of 4 assertions failed - at com.askimed.nf.test.lang.extensions.GlobalMethods.assertAll(GlobalMethods.java:48) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) - at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) - at java.base/java.lang.reflect.Method.invoke(Method.java:568) - at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:107) - at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:323) - at org.codehaus.groovy.runtime.callsite.StaticMetaMethodSite.invoke(StaticMetaMethodSite.java:44) - at org.codehaus.groovy.runtime.callsite.StaticMetaMethodSite.callStatic(StaticMetaMethodSite.java:100) - at org.codehaus.groovy.runtime.callsite.CallSiteArray.defaultCallStatic(CallSiteArray.java:55) - at org.codehaus.groovy.runtime.callsite.AbstractCallSite.callStatic(AbstractCallSite.java:217) - at org.codehaus.groovy.runtime.callsite.AbstractCallSite.callStatic(AbstractCallSite.java:258) - at test_nothing_nf$_run_closure1$_closure2$_closure4.doCall(test_nothing.nf.test:18) - at test_nothing_nf$_run_closure1$_closure2$_closure4.doCall(test_nothing.nf.test) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method) - at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:77) - at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) - at java.base/java.lang.reflect.Method.invoke(Method.java:568) - at org.codehaus.groovy.reflection.CachedMethod.invoke(CachedMethod.java:107) - at groovy.lang.MetaMethod.doMethodInvoke(MetaMethod.java:323) - at org.codehaus.groovy.runtime.metaclass.ClosureMetaClass.invokeMethod(ClosureMetaClass.java:274) - at groovy.lang.MetaClassImpl.invokeMethod(MetaClassImpl.java:1030) - at groovy.lang.Closure.call(Closure.java:427) - at groovy.lang.Closure.call(Closure.java:406) - at com.askimed.nf.test.lang.TestCode.execute(TestCode.java:16) - at com.askimed.nf.test.lang.pipeline.PipelineTest.execute(PipelineTest.java:135) - at com.askimed.nf.test.core.TestExecutionEngine.execute(TestExecutionEngine.java:214) - at com.askimed.nf.test.commands.RunTestsCommand.execute(RunTestsCommand.java:184) - at com.askimed.nf.test.commands.AbstractCommand.call(AbstractCommand.java:43) - at com.askimed.nf.test.commands.AbstractCommand.call(AbstractCommand.java:18) - at picocli.CommandLine.executeUserObject(CommandLine.java:1953) - at picocli.CommandLine.access$1300(CommandLine.java:145) - at picocli.CommandLine$RunLast.executeUserObjectOfLastSubcommandWithSameParent(CommandLine.java:2352) - at picocli.CommandLine$RunLast.handle(CommandLine.java:2346) - at picocli.CommandLine$RunLast.handle(CommandLine.java:2311) - at picocli.CommandLine$AbstractParseResultHandler.execute(CommandLine.java:2179) - at picocli.CommandLine.execute(CommandLine.java:2078) - at com.askimed.nf.test.App.run(App.java:44) - at com.askimed.nf.test.App.main(App.java:51) -May-15 08:33:28.933 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Testsuite 'Test pipeline: NFCORE_FUNCSCAN' finished. snapshot file: true, skipped tests: false, failed tests: true -May-15 08:33:28.934 [main] INFO com.askimed.nf.test.core.TestExecutionEngine - Executed 1 tests. 1 tests failed. Done! From 1f077714091638fc4cdef43d04b3c2f14ca7ae2e Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 May 2024 14:14:58 +0200 Subject: [PATCH 146/341] Fix intermittant RGI process fail when certain files not produced --- CHANGELOG.md | 1 + modules.json | 2 +- modules/nf-core/rgi/main/main.nf | 11 ++++++++++- 3 files changed, 12 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7ef451bf..96950a60 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,6 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) +- [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI failure when certain files not produced. (by @jfy133) ### `Dependencies` diff --git a/modules.json b/modules.json index d7b5c8ae..e47d1885 100644 --- a/modules.json +++ b/modules.json @@ -177,7 +177,7 @@ }, "rgi/main": { "branch": "master", - "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", + "git_sha": "4dc25cf0a0f11ea5a2693ec2540d41cbb829fabe", "installed_by": ["modules"] }, "seqkit/seq": { diff --git a/modules/nf-core/rgi/main/main.nf b/modules/nf-core/rgi/main/main.nf index 94606b9d..6ac87f13 100644 --- a/modules/nf-core/rgi/main/main.nf +++ b/modules/nf-core/rgi/main/main.nf @@ -60,7 +60,16 @@ process RGI_MAIN { --input_sequence $fasta mkdir temp/ - mv *.xml *.fsa *.{nhr,nin,nsq} *.draft *.potentialGenes *{variant,rrna,protein,predictedGenes,overexpression,homolog}.json temp/ + mv *.xml *.fsa *.{nhr,nin,nsq} *.draft *.potentialGenes temp/ + + ## These files not always generated, so only move if they exist + ## Taken from https://stackoverflow.com/a/54655320 (RIP) by @TSJNachos117 + if [ "\$(ls -A | grep -i \\variant.json\\\$)" ] ; then mv *variant.json temp/ ; fi + if [ "\$(ls -A | grep -i \\rrna.json\\\$)" ] ; then mv *rrna.json temp/ ; fi + if [ "\$(ls -A | grep -i \\protein.json\\\$)" ] ; then mv *protein.json temp/ ; fi + if [ "\$(ls -A | grep -i \\predictedGenes.json\\\$)" ]; then mv *predictedGenes.json temp/; fi + if [ "\$(ls -A | grep -i \\overexpression.json\\\$)" ]; then mv *overexpression.json temp/; fi + if [ "\$(ls -A | grep -i \\homolog.json\\\$)" ] ; then mv *homolog.json temp/ ; fi RGI_VERSION=\$(rgi main --version) From af088336700afbef08cc7e5105c920e51a7e5509 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 15 May 2024 14:16:25 +0200 Subject: [PATCH 147/341] Fix changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 96950a60..31466033 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,7 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) -- [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI failure when certain files not produced. (by @jfy133) +- [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (by @jfy133) ### `Dependencies` From 8fb57b5a36a63fd4d9f92a21fcd2fa51f0a8bf20 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 16 May 2024 13:08:03 +0200 Subject: [PATCH 148/341] Better version --- CHANGELOG.md | 2 +- modules.json | 2 +- modules/nf-core/rgi/main/main.nf | 11 +---------- 3 files changed, 3 insertions(+), 12 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 31466033..6ffe23d8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,7 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) -- [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (by @jfy133) +- [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) ### `Dependencies` diff --git a/modules.json b/modules.json index e47d1885..d1171ecd 100644 --- a/modules.json +++ b/modules.json @@ -177,7 +177,7 @@ }, "rgi/main": { "branch": "master", - "git_sha": "4dc25cf0a0f11ea5a2693ec2540d41cbb829fabe", + "git_sha": "0ae1adbee6a09b4c5097e990b2db1f5ebe96265c", "installed_by": ["modules"] }, "seqkit/seq": { diff --git a/modules/nf-core/rgi/main/main.nf b/modules/nf-core/rgi/main/main.nf index 6ac87f13..ba05358a 100644 --- a/modules/nf-core/rgi/main/main.nf +++ b/modules/nf-core/rgi/main/main.nf @@ -60,16 +60,7 @@ process RGI_MAIN { --input_sequence $fasta mkdir temp/ - mv *.xml *.fsa *.{nhr,nin,nsq} *.draft *.potentialGenes temp/ - - ## These files not always generated, so only move if they exist - ## Taken from https://stackoverflow.com/a/54655320 (RIP) by @TSJNachos117 - if [ "\$(ls -A | grep -i \\variant.json\\\$)" ] ; then mv *variant.json temp/ ; fi - if [ "\$(ls -A | grep -i \\rrna.json\\\$)" ] ; then mv *rrna.json temp/ ; fi - if [ "\$(ls -A | grep -i \\protein.json\\\$)" ] ; then mv *protein.json temp/ ; fi - if [ "\$(ls -A | grep -i \\predictedGenes.json\\\$)" ]; then mv *predictedGenes.json temp/; fi - if [ "\$(ls -A | grep -i \\overexpression.json\\\$)" ]; then mv *overexpression.json temp/; fi - if [ "\$(ls -A | grep -i \\homolog.json\\\$)" ] ; then mv *homolog.json temp/ ; fi + for FILE in *.xml *.fsa *.{nhr,nin,nsq} *.draft *.potentialGenes *{variant,rrna,protein,predictedGenes,overexpression,homolog}.json; do [[ -e \$FILE ]] && mv \$FILE temp/; done RGI_VERSION=\$(rgi main --version) From dcadba5d171f20e878a4c8b0c211edca5258cb13 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 22 May 2024 17:28:47 +0200 Subject: [PATCH 149/341] Fix test_pyrodigal, add test_prokka --- conf/test_prokka.config | 6 +- conf/test_pyrodigal.config | 4 - tests/test_prokka.nf.test | 106 +++++++ tests/test_prokka.nf.test.snap | 492 ++++++++++++++++++++++++++++++ tests/test_pyrodigal.nf.test | 9 +- tests/test_pyrodigal.nf.test.snap | 138 +++------ 6 files changed, 654 insertions(+), 101 deletions(-) create mode 100644 tests/test_prokka.nf.test create mode 100644 tests/test_prokka.nf.test.snap diff --git a/conf/test_prokka.config b/conf/test_prokka.config index 2dfd888f..f88be176 100644 --- a/conf/test_prokka.config +++ b/conf/test_prokka.config @@ -5,13 +5,13 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test_pyrodigal, --outdir + nextflow run nf-core/funcscan -profile test_prokka, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'AMP/ARG Pyrodigal test profile' + config_profile_name = 'AMP/ARG Prokka test profile' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions @@ -21,7 +21,7 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - annotation_tool = 'pyrodigal' + annotation_tool = 'prokka' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config index 4d30f921..2dfd888f 100644 --- a/conf/test_pyrodigal.config +++ b/conf/test_pyrodigal.config @@ -28,8 +28,4 @@ params { run_amp_screening = true amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - - arg_deeparg_data = "/home/jasmin/Downloads/deepargdb_zenodo/" - arg_amrfinderplus_database = "/home/jasmin/bakta_db_light/amrfinderplus-db/" - arg_rgi_database = "/home/jasmin/Downloads/rgi_card_db/" } diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test new file mode 100644 index 00000000..b9d98e8c --- /dev/null +++ b/tests/test_prokka.nf.test @@ -0,0 +1,106 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_prokka" + + test("test_prokka_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // AMPir + { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv").match("ampir_tsv_1-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa").match("ampir_faa_1-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv").match("ampir_tsv_2-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa").match("ampir_faa_2-short") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv").match("ampir_tsv_2-long") }, + { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa").match("ampir_faa_2-long") }, + + // AMPlify + { assert snapshot("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv").match("amplify_tsv_1-short") }, + { assert snapshot("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv").match("amplify_tsv_2-short") }, + { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, + + // HMMsearch + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, + + // Macrel + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz").match("macrel_smorfs_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz").match("macrel_smorfs_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz").match("macrel_all_orfs_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz").match("macrel_all_orfs_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz").match("macrel_all_orfs_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz").match("macrel_amp_prediction_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz").match("macrel_amp_prediction_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz").match("macrel_amp_prediction_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/README.md").match("macrel_readme_file_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/README.md").match("macrel_readme_file_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/README.md").match("macrel_readme_file_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt").match("macrel_log_file_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, + + // ampcombi + { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible + + // DeepARG + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv").match("deeparg_daa_tsv_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv").match("deeparg_daa_tsv_2-long") }, + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG").match("deeparg_daa_arg_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG").match("deeparg_daa_arg_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG").match("deeparg_daa_sarg_2-long") }, + { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, + + // ABRicate + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.txt").match("abricate_txt_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.txt").match("abricate_txt_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.txt").match("abricate_txt_2-long") }, + + // AMRFinderPlus + { assert snapshot("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv").match("amrfinderplus_tsv_1-short") }, + { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv").match("amrfinderplus_tsv_2-short") }, + { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv").match("amrfinderplus_tsv_2-long") }, + + // RGI + { assert snapshot("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt").match("rgi_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt").match("rgi_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt").match("rgi_txt_2-long") }, + + // fARGene + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_a/results_summary.txt").match("fargene_class_a_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_a/results_summary.txt").match("fargene_class_a_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_a/results_summary.txt").match("fargene_class_a_txt_2-long") }, + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-long") }, + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log").match("fargene_log_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log").match("fargene_log_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log").match("fargene_log_2-long") }, + + // hamronization + { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, + ) + } + } +} diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap new file mode 100644 index 00000000..4133764a --- /dev/null +++ b/tests/test_prokka.nf.test.snap @@ -0,0 +1,492 @@ +{ + "ampir_tsv_2-long": { + "content": [ + "sample_2_long.ampir.tsv:md5,e2bb4f64fc1a2512aa149aeb53f5aaa3" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.106777458" + }, + "macrel_all_orfs_1-short": { + "content": [ + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": 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"timestamp": "2024-05-22T16:16:15.435928867" + }, + "hamronization_summarize": { + "content": [ + "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.528533521" + }, + "macrel_smorfs_1-short": { + "content": [ + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.149668894" + }, + "fargene_class_b_txt_1-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.466142235" + }, + "amrfinderplus_tsv_2-short": { + "content": [ + "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.388213511" + }, + "amrfinderplus_tsv_2-long": { + "content": [ + "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.397575075" + }, + "rgi_txt_2-short": { + "content": [ + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.41682016" + }, + "ampir_tsv_1-short": { + "content": [ + "sample_1_short.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.07731803" + }, + "macrel_all_orfs_2-short": { + "content": [ + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.184573368" + }, + "amplify_tsv_2-short": { + "content": [ + "sample_2_short.tsv:md5,6fa78fcc248f3a39f93650855533c545" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.131546767" + }, + "macrel_log_file_2-long": { + "content": [ + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.278547918" + }, + "deeparg_daa_arg_2-short": { + "content": [ + "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.32487167" + }, + "ampir_faa_2-short": { + "content": [ + "sample_2_short.ampir.faa:md5,2ab29cd9cb72a858e6c3d9c305e1614b" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-22T16:16:15.099307353" + } +} \ No newline at end of file diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test index e89812f6..c11f94ad 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_pyrodigal.nf.test @@ -34,9 +34,9 @@ nextflow_pipeline { { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, // HMMsearch - { assert snapshot("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").match("hmmsearch_output_1-short") }, - { assert snapshot("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").match("hmmsearch_output_2-short") }, - { assert snapshot("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").match("hmmsearch_output_2-long") }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, // Macrel { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, @@ -56,7 +56,7 @@ nextflow_pipeline { { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, // ampcombi - { assert snapshot("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").match("ampcombi_summarize_tsv") }, + { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible // DeepARG { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, @@ -100,7 +100,6 @@ nextflow_pipeline { // hamronization { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, - ) } } diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap index 9ac4c12d..75682add 100644 --- a/tests/test_pyrodigal.nf.test.snap +++ b/tests/test_pyrodigal.nf.test.snap @@ -7,7 +7,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.170209147" + "timestamp": "2024-05-22T15:59:38.670741388" }, "macrel_all_orfs_1-short": { "content": [ @@ -17,7 +17,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.22633531" + "timestamp": "2024-05-22T15:59:38.745273466" }, "macrel_readme_file_1-short": { "content": [ @@ -27,7 +27,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.255431485" + "timestamp": "2024-05-22T15:59:38.810451571" }, "deeparg_daa_arg_1-short": { "content": [ @@ -37,17 +37,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.308655383" - }, - "hmmsearch_output_2-long": { - "content": [ - "sample_2_long_mybacteriocin.txt.gz:md5,8277ab995c99100389a1bbd306c86b78" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-08T14:18:30.208387416" + "timestamp": "2024-05-22T15:59:38.918317565" }, "macrel_log_file_2-short": { "content": [ @@ -57,7 +47,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.271859558" + "timestamp": "2024-05-22T15:59:38.858196978" }, "fargene_log_1-short": { "content": [ @@ -67,7 +57,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.269531814" + "timestamp": "2024-05-22T15:59:39.179322716" }, "macrel_amp_prediction_2-long": { "content": [ @@ -77,7 +67,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.24980935" + "timestamp": "2024-05-22T15:59:38.79947875" }, "deeparg_daa_tsv_2-long": { "content": [ @@ -87,7 +77,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.300255636" + "timestamp": "2024-05-22T15:59:38.905927169" }, "fargene_class_a_txt_2-long": { "content": [ @@ -97,7 +87,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.237802317" + "timestamp": "2024-05-22T15:59:39.117674375" }, "macrel_readme_file_2-long": { "content": [ @@ -107,7 +97,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.264201827" + "timestamp": "2024-05-22T15:59:38.833501838" }, "macrel_smorfs_2-long": { "content": [ @@ -117,7 +107,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.221553894" + "timestamp": "2024-05-22T15:59:38.735545917" }, "macrel_amp_prediction_1-short": { "content": [ @@ -127,7 +117,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.24053424" + "timestamp": "2024-05-22T15:59:38.777484876" }, "macrel_all_orfs_2-long": { "content": [ @@ -137,7 +127,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.235916773" + "timestamp": "2024-05-22T15:59:38.766036028" }, "fargene_log_2-long": { "content": [ @@ -147,7 +137,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.282325972" + "timestamp": "2024-05-22T15:59:39.20503091" }, "deeparg_daa_tsv_2-short": { "content": [ @@ -157,7 +147,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.289036046" + "timestamp": "2024-05-22T15:59:38.893902073" }, "macrel_log_file_1-short": { "content": [ @@ -167,7 +157,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.268218416" + "timestamp": "2024-05-22T15:59:38.845585252" }, "rgi_txt_2-long": { "content": [ @@ -177,7 +167,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.206992158" + "timestamp": "2024-05-22T15:59:39.075388736" }, "rgi_txt_1-short": { "content": [ @@ -187,7 +177,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.177601179" + "timestamp": "2024-05-22T15:59:39.047165579" }, "fargene_class_a_txt_2-short": { "content": [ @@ -197,7 +187,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.227788088" + "timestamp": "2024-05-22T15:59:39.103450487" }, "fargene_log_2-short": { "content": [ @@ -207,7 +197,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.276259862" + "timestamp": "2024-05-22T15:59:39.192255771" }, "fargene_class_b_txt_2-short": { "content": [ @@ -217,7 +207,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.255704556" + "timestamp": "2024-05-22T15:59:39.146352048" }, "amrfinderplus_tsv_1-short": { "content": [ @@ -227,7 +217,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:25:37.861477481" + "timestamp": "2024-05-22T15:59:39.005672292" }, "ampir_faa_2-long": { "content": [ @@ -237,7 +227,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.174916006" + "timestamp": "2024-05-22T15:59:38.679683948" }, "abricate_txt_2-short": { "content": [ @@ -247,7 +237,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:25:37.835455943" + "timestamp": "2024-05-22T15:59:38.979276176" }, "macrel_smorfs_2-short": { "content": [ @@ -257,7 +247,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.217166079" + "timestamp": "2024-05-22T15:59:38.725962299" }, "deeparg_daa_sarg_2-long": { "content": [ @@ -267,7 +257,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.330434784" + "timestamp": "2024-05-22T15:59:38.94439832" }, "macrel_amp_prediction_2-short": { "content": [ @@ -277,7 +267,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.244817341" + "timestamp": "2024-05-22T15:59:38.788355606" }, "fargene_class_b_txt_2-long": { "content": [ @@ -287,7 +277,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.262886214" + "timestamp": "2024-05-22T15:59:39.161321421" }, "ampir_faa_1-short": { "content": [ @@ -297,7 +287,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.15842654" + "timestamp": "2024-05-22T15:59:38.643462459" }, "ampir_tsv_2-short": { "content": [ @@ -307,17 +297,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.161750331" - }, - "hmmsearch_output_1-short": { - "content": [ - "sample_1_short_mybacteriocin.txt.gz:md5,feb4bea4d38305970d9ccdbb43c624bf" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-08T14:18:30.195441159" + "timestamp": "2024-05-22T15:59:38.653220691" }, "abricate_txt_2-long": { "content": [ @@ -327,7 +307,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:25:37.849038769" + "timestamp": "2024-05-22T15:59:38.992346808" }, "amplify_tsv_1-short": { "content": [ @@ -337,7 +317,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.181049111" + "timestamp": "2024-05-22T15:59:38.688913221" }, "amplify_tsv_2-long": { "content": [ @@ -347,7 +327,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.19122697" + "timestamp": "2024-05-22T15:59:38.707028276" }, "deeparg_daa_tsv_1-short": { "content": [ @@ -357,7 +337,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.27929019" + "timestamp": "2024-05-22T15:59:38.882012214" }, "abricate_txt_1-short": { "content": [ @@ -367,7 +347,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:25:37.811927227" + "timestamp": "2024-05-22T15:59:38.965574301" }, "macrel_readme_file_2-short": { "content": [ @@ -377,7 +357,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.260224246" + "timestamp": "2024-05-22T15:59:38.821699712" }, "fargene_class_a_txt_1-short": { "content": [ @@ -387,7 +367,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.217820024" + "timestamp": "2024-05-22T15:59:39.089330518" }, "hamronization_summarize": { "content": [ @@ -397,7 +377,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:17:46.778427934" + "timestamp": "2024-05-22T15:59:39.218640264" }, "macrel_smorfs_1-short": { "content": [ @@ -407,7 +387,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.212394388" + "timestamp": "2024-05-22T15:59:38.716596348" }, "fargene_class_b_txt_1-short": { "content": [ @@ -417,7 +397,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.247416785" + "timestamp": "2024-05-22T15:59:39.131950839" }, "amrfinderplus_tsv_2-short": { "content": [ @@ -427,7 +407,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:25:37.8714748" + "timestamp": "2024-05-22T15:59:39.019364752" }, "amrfinderplus_tsv_2-long": { "content": [ @@ -437,7 +417,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:25:37.880136612" + "timestamp": "2024-05-22T15:59:39.033223062" }, "rgi_txt_2-short": { "content": [ @@ -447,7 +427,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T15:13:59.195916014" + "timestamp": "2024-05-22T15:59:39.061349534" }, "ampir_tsv_1-short": { "content": [ @@ -457,7 +437,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.148735199" + "timestamp": "2024-05-22T15:59:38.624059585" }, "macrel_all_orfs_2-short": { "content": [ @@ -467,17 +447,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.231060571" - }, - "ampcombi_summarize_tsv": { - "content": [ - "ampcombi_complete_summary.tsv:md5,7a42acd162a3ef2b8fdde64f4f42472e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-08T15:28:38.001639035" + "timestamp": "2024-05-22T15:59:38.755290231" }, "amplify_tsv_2-short": { "content": [ @@ -487,17 +457,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.186354786" - }, - "hmmsearch_output_2-short": { - "content": [ - "sample_2_short_mybacteriocin.txt.gz:md5,3aab8f71c440529c7fcab100514be63a" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-08T14:18:30.204431687" + "timestamp": "2024-05-22T15:59:38.697761429" }, "macrel_log_file_2-long": { "content": [ @@ -507,7 +467,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.275513919" + "timestamp": "2024-05-22T15:59:38.87008851" }, "deeparg_daa_arg_2-short": { "content": [ @@ -517,7 +477,7 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.317864386" + "timestamp": "2024-05-22T15:59:38.930551696" }, "ampir_faa_2-short": { "content": [ @@ -527,6 +487,6 @@ "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-05-08T14:18:30.16576661" + "timestamp": "2024-05-22T15:59:38.661444959" } } \ No newline at end of file From 2725c0943d75469302b3a9e5f04f5c1b427be9ee Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Mon, 27 May 2024 15:41:38 +0200 Subject: [PATCH 150/341] add taxonomy nftest --- .github/workflows/ci.yml | 5 +- conf/test_taxonomy_bakta.config | 42 ++++++++++++ conf/test_taxonomy_prokka.config | 41 ++++++++++++ conf/test_taxonomy_pyrodigal.config | 39 +++++++++++ nextflow.config | 23 ++++--- nf-test.config | 6 ++ tests/test_taxonomy_bakta.nf.test | 76 ++++++++++++++++++++++ tests/test_taxonomy_bakta.nf.test.snap | 51 +++++++++++++++ tests/test_taxonomy_prokka.nf.test | 76 ++++++++++++++++++++++ tests/test_taxonomy_prokka.nf.test.snap | 51 +++++++++++++++ tests/test_taxonomy_pyrodigal.nf.test | 76 ++++++++++++++++++++++ tests/test_taxonomy_pyrodigal.nf.test.snap | 51 +++++++++++++++ 12 files changed, 526 insertions(+), 11 deletions(-) create mode 100644 conf/test_taxonomy_bakta.config create mode 100644 conf/test_taxonomy_prokka.config create mode 100644 conf/test_taxonomy_pyrodigal.config create mode 100644 tests/test_taxonomy_bakta.nf.test create mode 100644 tests/test_taxonomy_bakta.nf.test.snap create mode 100644 tests/test_taxonomy_prokka.nf.test create mode 100644 tests/test_taxonomy_prokka.nf.test.snap create mode 100644 tests/test_taxonomy_pyrodigal.nf.test create mode 100644 tests/test_taxonomy_pyrodigal.nf.test.snap diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 332b2072..5b5e9281 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,7 +14,7 @@ on: env: NXF_ANSI_LOG: false - NFTEST_VER: "0.7.3" + NFTEST_VER: "0.7.3" # We tested with 0.8.4 - should we also change that here?? concurrency: group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }} @@ -45,6 +45,9 @@ jobs: NXF_VER: ${{ fromJson(needs.define_nxf_versions.outputs.matrix) }} tags: - "test_nothing" + - "test_taxonomy_pyrodigal" + - "test_taxonomy_bakta" + - "test_taxonomy_prokka" profile: - "docker" diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config new file mode 100644 index 00000000..f4faf42e --- /dev/null +++ b/conf/test_taxonomy_bakta.config @@ -0,0 +1,42 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_taxonomy_bakta, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + annotation_bakta_db_localpath = '/Net/Groups/ccdata/databases/bakta1.9.3/db' + bgc_antismash_databases = '/Net/Groups/ccdata/databases/antismash7.1.0/antismash_db' + bgc_antismash_installationdirectory = '/Net/Groups/ccdata/databases/antismash7.1.0/antismash_dir' + + annotation_tool = 'bakta' + + run_taxa_classification = true + + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true + + run_amp_screening = true + + run_bgc_screening = true + bgc_skip_deepbgc = true +} diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config new file mode 100644 index 00000000..a21cb386 --- /dev/null +++ b/conf/test_taxonomy_prokka.config @@ -0,0 +1,41 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_taxonomy_prokka, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + bgc_antismash_databases = '/Net/Groups/ccdata/databases/antismash7.1.0/antismash_db' + bgc_antismash_installationdirectory = '/Net/Groups/ccdata/databases/antismash7.1.0/antismash_dir' + + annotation_tool = 'prokka' + + run_taxa_classification = true + + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true + + run_amp_screening = true + + run_bgc_screening = true + bgc_skip_deepbgc = true +} diff --git a/conf/test_taxonomy_pyrodigal.config b/conf/test_taxonomy_pyrodigal.config new file mode 100644 index 00000000..7afe818a --- /dev/null +++ b/conf/test_taxonomy_pyrodigal.config @@ -0,0 +1,39 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_taxonomy_pyrodigal, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'Taxonomic classification test profile' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '8.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + + annotation_tool = 'pyrodigal' + + run_taxa_classification = true + + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true + + run_amp_screening = true + + run_bgc_screening = true + bgc_skip_deepbgc = true +} diff --git a/nextflow.config b/nextflow.config index 53588a5d..869bb277 100644 --- a/nextflow.config +++ b/nextflow.config @@ -344,16 +344,19 @@ profiles { executor.cpus = 4 executor.memory = 8.GB } - test_bakta { includeConfig 'conf/test_bakta.config' } - test_prokka { includeConfig 'conf/test_prokka.config' } - test_pyrodigal { includeConfig 'conf/test_pyrodigal.config' } - test_bgc_bakta { includeConfig 'conf/test_bgc_bakta.config' } - test_bgc_prokka { includeConfig 'conf/test_bgc_prokka.config' } - test_bgc_pyrodigal { includeConfig 'conf/test_bgc_pyrodigal.config' } - test_taxonomy { includeConfig 'conf/test_taxonomy.config' } - test_full { includeConfig 'conf/test_full.config' } - test_deeparg { includeConfig 'conf/test_deeparg.config' } - test_nothing { includeConfig 'conf/test_nothing.config' } + test_bakta { includeConfig 'conf/test_bakta.config' } + test_prokka { includeConfig 'conf/test_prokka.config' } + test_pyrodigal { includeConfig 'conf/test_pyrodigal.config' } + test_bgc_bakta { includeConfig 'conf/test_bgc_bakta.config' } + test_bgc_prokka { includeConfig 'conf/test_bgc_prokka.config' } + test_bgc_pyrodigal { includeConfig 'conf/test_bgc_pyrodigal.config' } + test_taxonomy_pyrodigal { includeConfig 'conf/test_taxonomy_pyrodigal.config' } + test_taxonomy_bakta { includeConfig 'conf/test_taxonomy_bakta.config' } + test_taxonomy_prokka { includeConfig 'conf/test_taxonomy_prokka.config' } + test_taxonomy { includeConfig 'conf/test_taxonomy.config' } + test_full { includeConfig 'conf/test_full.config' } + test_deeparg { includeConfig 'conf/test_deeparg.config' } + test_nothing { includeConfig 'conf/test_nothing.config' } } // Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile diff --git a/nf-test.config b/nf-test.config index 292bfea3..03cfcfa8 100644 --- a/nf-test.config +++ b/nf-test.config @@ -5,9 +5,15 @@ config { // nf-test directory including temporary files for each test workDir ".nf-test" + // location of library folder that is added automatically to the classpath + libDir "tests/pipeline/lib/" + // location of an optional nextflow.config file specific for executing tests configFile "nextflow.config" // run all test with the defined docker profile from the main nextflow.config profile "" + + // add Nextflow options + //options "-resume" } diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test new file mode 100644 index 00000000..817b4243 --- /dev/null +++ b/tests/test_taxonomy_bakta.nf.test @@ -0,0 +1,76 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_taxonomy_bakta" + + test("test_taxonomy_bakta") { + + when { + params { + outdir = "$outputDir" + run_taxa_classification = true + } + } + + then { + assertAll( + { assert workflow.success }, + //{ assert snapshot(path("$outputDir/")).match()}, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + //* *// + // AMP // + //* *// + { assert snapshot( + path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.faa"), + path("${params.outdir}/amp/amplify/sample_1_short/sample_1_short.tsv"), + path("${params.outdir}/amp/amplify/sample_2_short/sample_2_short.tsv"), + path("${params.outdir}/amp/amplify/sample_2_long/sample_2_long.tsv"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/README.md"), + path("${params.outdir}/amp/macrel/sample_2_short/README.md"), + path("${params.outdir}/amp/macrel/sample_2_long/README.md"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short_log.txt"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short_log.txt"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long_log.txt"), + path("${params.outdir}/arg/rgi/sample_1_short/sample_1_short.txt"), + path("${params.outdir}/arg/rgi/sample_2_short/sample_2_short.txt"), + path("${params.outdir}/arg/rgi/sample_2_long/sample_2_long.txt"), + file("${params.outdir}/arg/abricate/sample_1_short/sample_1_short.txt").text.contains("RESISTANCE"), + file("${params.outdir}/arg/abricate/sample_2_long/sample_2_long.txt").text.contains("COVERAGE_MAP"), + path("${params.outdir}/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), + file("${params.outdir}/arg/fargene/sample_2_long/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("${params.outdir}/arg/fargene/sample_2_short/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + path("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.gbk"), + file("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS"), + path("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), + file("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), + file("${params.outdir}/reports/ampcombi/sample_2_long/sample_2_long_ampcombi.csv").readLines()[0], + ).match() }, + { assert new File("${outputDir}/reports/combgc/combgc_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/ampcombi/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2_long/sample_2_long_ToyB.txt.gz").exists() } + ) + } + } +} diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap new file mode 100644 index 00000000..b9095bc7 --- /dev/null +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -0,0 +1,51 @@ +{ + "test_taxonomy_bakta": { + "content": [ + "sample_1_short.ampir.tsv:md5,89bf8a9f1264c2cfc36365c7548e82a7", + "sample_1_short.ampir.faa:md5,95f8acbecedb548e2a8c3f4f1ffb45d6", + "sample_2_short.ampir.tsv:md5,28615f88cdccedaa0f3b8460db58ec90", + "sample_2_short.ampir.faa:md5,52fc6c8fdab6b98be9f64e8c491250d1", + "sample_2_long.ampir.tsv:md5,09faf734754cd2a267791671ca461e7a", + "sample_2_long.ampir.faa:md5,90c529a63c2ccf2246bde9eba04ea713", + "sample_1_short.tsv:md5,f17672e84b13dda471487b9263526bfd", + "sample_2_short.tsv:md5,d9aefb2fb709f41e5666445e3f72b0e7", + "sample_2_long.tsv:md5,afaf86a1ff4a43a3f46975af75376b33", + "sample_1_short_mybacteriocin.txt.gz:md5,2e9cf1f067c2ac9d02dadd1d5bbfa5bb", + "sample_2_short_mybacteriocin.txt.gz:md5,d2701852c277a545b7cf2515ad735064", + "sample_2_long_mybacteriocin.txt.gz:md5,80f35c56e0b28a6df9c4fd9ab0a34e2f", + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + true, + true, + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true, + "sample_2_long.gbk:md5,b70410ad3c84a8b587d834a65417f040", + true, + "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + true, + "name,contig_id,prob_macrel,prob_ampir,prob_amplify,aa_sequence,pident,evalue,target_id,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2024-05-27T14:05:11.942467139" + } +} \ No newline at end of file diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test new file mode 100644 index 00000000..8a1b7bdc --- /dev/null +++ b/tests/test_taxonomy_prokka.nf.test @@ -0,0 +1,76 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_taxonomy_prokka" + + test("test_taxonomy_prokka") { + + when { + params { + outdir = "$outputDir" + run_taxa_classification = true + } + } + + then { + assertAll( + { assert workflow.success }, + //{ assert snapshot(path("$outputDir/")).match()}, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + //* *// + // AMP // + //* *// + { assert snapshot( + path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.faa"), + path("${params.outdir}/amp/amplify/sample_1_short/sample_1_short.tsv"), + path("${params.outdir}/amp/amplify/sample_2_short/sample_2_short.tsv"), + path("${params.outdir}/amp/amplify/sample_2_long/sample_2_long.tsv"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/README.md"), + path("${params.outdir}/amp/macrel/sample_2_short/README.md"), + path("${params.outdir}/amp/macrel/sample_2_long/README.md"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short_log.txt"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short_log.txt"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long_log.txt"), + path("${params.outdir}/arg/rgi/sample_1_short/sample_1_short.txt"), + path("${params.outdir}/arg/rgi/sample_2_short/sample_2_short.txt"), + path("${params.outdir}/arg/rgi/sample_2_long/sample_2_long.txt"), + file("${params.outdir}/arg/abricate/sample_1_short/sample_1_short.txt").text.contains("RESISTANCE"), + file("${params.outdir}/arg/abricate/sample_2_long/sample_2_long.txt").text.contains("COVERAGE_MAP"), + path("${params.outdir}/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), + file("${params.outdir}/arg/fargene/sample_2_long/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("${params.outdir}/arg/fargene/sample_2_short/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + path("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.gbk"), + file("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS"), + path("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), + file("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), + file("${params.outdir}/reports/ampcombi/sample_2_long/sample_2_long_ampcombi.csv").readLines()[0], + ).match() }, + { assert new File("${outputDir}/reports/combgc/combgc_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/ampcombi/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2_long/sample_2_long_ToyB.txt.gz").exists() } + ) + } + } +} diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap new file mode 100644 index 00000000..8feba71a --- /dev/null +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -0,0 +1,51 @@ +{ + "test_taxonomy_prokka": { + "content": [ + "sample_1_short.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7", + "sample_1_short.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", + "sample_2_short.ampir.tsv:md5,1be58d70446813edda17e2d65f09a4e8", + "sample_2_short.ampir.faa:md5,2ab29cd9cb72a858e6c3d9c305e1614b", + "sample_2_long.ampir.tsv:md5,e2bb4f64fc1a2512aa149aeb53f5aaa3", + "sample_2_long.ampir.faa:md5,0689ea7b41c953fe6bc0caa310eb8e67", + "sample_1_short.tsv:md5,cc87ab238978f1ab20179bd63057323e", + "sample_2_short.tsv:md5,9b72f11cb8573e99408133c9b708a21c", + "sample_2_long.tsv:md5,53fafcfd31898af29b0c10f4f4f5b7b4", + "sample_1_short_mybacteriocin.txt.gz:md5,475afc21db2ea57ac4314cfcb481e803", + "sample_2_short_mybacteriocin.txt.gz:md5,b84233ea272e1b2d0d7309cfd281d472", + "sample_2_long_mybacteriocin.txt.gz:md5,cf79d93dae775518b9c2e260d264b3d3", + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + true, + true, + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true, + "sample_2_long.gbk:md5,91c1c39ac3df0a7c62e4e2fea50f09d3", + true, + "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + true, + "name,contig_id,prob_macrel,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2024-05-27T15:38:15.72293439" + } +} \ No newline at end of file diff --git a/tests/test_taxonomy_pyrodigal.nf.test b/tests/test_taxonomy_pyrodigal.nf.test new file mode 100644 index 00000000..4e427e74 --- /dev/null +++ b/tests/test_taxonomy_pyrodigal.nf.test @@ -0,0 +1,76 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_taxonomy_pyrodigal" + + test("test_taxonomy_pyrodigal") { + + when { + params { + outdir = "$outputDir" + run_taxa_classification = true + } + } + + then { + assertAll( + { assert workflow.success }, + //{ assert snapshot(path("$outputDir/")).match()}, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + //* *// + // AMP // + //* *// + { assert snapshot( + path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.faa"), + path("${params.outdir}/amp/amplify/sample_1_short/sample_1_short.tsv"), + path("${params.outdir}/amp/amplify/sample_2_short/sample_2_short.tsv"), + path("${params.outdir}/amp/amplify/sample_2_long/sample_2_long.tsv"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_1_short/README.md"), + path("${params.outdir}/amp/macrel/sample_2_short/README.md"), + path("${params.outdir}/amp/macrel/sample_2_long/README.md"), + path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short_log.txt"), + path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short_log.txt"), + path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long_log.txt"), + path("${params.outdir}/arg/rgi/sample_1_short/sample_1_short.txt"), + path("${params.outdir}/arg/rgi/sample_2_short/sample_2_short.txt"), + path("${params.outdir}/arg/rgi/sample_2_long/sample_2_long.txt"), + file("${params.outdir}/arg/abricate/sample_1_short/sample_1_short.txt").text.contains("RESISTANCE"), + file("${params.outdir}/arg/abricate/sample_2_long/sample_2_long.txt").text.contains("COVERAGE_MAP"), + path("${params.outdir}/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), + file("${params.outdir}/arg/fargene/sample_2_long/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("${params.outdir}/arg/fargene/sample_2_short/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + path("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.gbk"), + file("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS"), + path("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), + file("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), + file("${params.outdir}/reports/ampcombi/sample_2_long/sample_2_long_ampcombi.csv").readLines()[0], + ).match() }, + { assert new File("${outputDir}/reports/combgc/combgc_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/ampcombi/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2_long/sample_2_long_ToyB.txt.gz").exists() } + ) + } + } +} diff --git a/tests/test_taxonomy_pyrodigal.nf.test.snap b/tests/test_taxonomy_pyrodigal.nf.test.snap new file mode 100644 index 00000000..878e51d3 --- /dev/null +++ b/tests/test_taxonomy_pyrodigal.nf.test.snap @@ -0,0 +1,51 @@ +{ + "test_taxonomy_pyrodigal": { + "content": [ + "sample_1_short.ampir.tsv:md5,e712a287917c3dd17b5f8285d0e97133", + "sample_1_short.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", + "sample_2_short.ampir.tsv:md5,2fea760bacd9ebc2cb938c728aa4a6b9", + "sample_2_short.ampir.faa:md5,a0a42be0f5aa3b9be5e6482ff88a6fb2", + "sample_2_long.ampir.tsv:md5,0a1efb048004b35d93a553a0fe850678", + "sample_2_long.ampir.faa:md5,4cbce2b01da7ebb91ed194d25209f672", + "sample_1_short.tsv:md5,e502713430ea6ff41db5ed5f2bec0d78", + "sample_2_short.tsv:md5,b5e627f89817ae65e965030a4dd7ba92", + "sample_2_long.tsv:md5,73988cf4875db0d245794f47c71bc13d", + "sample_1_short_mybacteriocin.txt.gz:md5,749bcf6140caeeeab61f654513729c6c", + "sample_2_short_mybacteriocin.txt.gz:md5,4f8bf8ef427525c2bc995823ff14894e", + "sample_2_long_mybacteriocin.txt.gz:md5,88155b48619f12b80723db4021dfc75a", + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + true, + true, + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true, + "sample_2_long.gbk:md5,cfeac04dfefac3407d5851b83d0344f0", + true, + "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + true, + "name,contig_id,prob_macrel,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2024-05-27T15:26:31.506445475" + } +} \ No newline at end of file From f61f051597ec72e8423583e2c1d1b637930acd68 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 28 May 2024 15:29:39 +0200 Subject: [PATCH 151/341] Add test_bakta --- conf/test_bakta.config | 11 +- tests/test_bakta.nf.test | 106 +++++++++ tests/test_bakta.nf.test.snap | 432 ++++++++++++++++++++++++++++++++++ 3 files changed, 546 insertions(+), 3 deletions(-) create mode 100644 tests/test_bakta.nf.test create mode 100644 tests/test_bakta.nf.test.snap diff --git a/conf/test_bakta.config b/conf/test_bakta.config index 2dfd888f..facf9058 100644 --- a/conf/test_bakta.config +++ b/conf/test_bakta.config @@ -5,13 +5,13 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test_pyrodigal, --outdir + nextflow run nf-core/funcscan -profile test_bakta, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'AMP/ARG Pyrodigal test profile' + config_profile_name = 'AMP/ARG Bakta test profile' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions @@ -21,11 +21,16 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - annotation_tool = 'pyrodigal' + annotation_tool = 'bakta' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + arg_deeparg_data = "/home/jasmin/Downloads/deepargdb_zenodo/" + arg_amrfinderplus_database = "/home/jasmin/bakta_db_light/amrfinderplus-db/" + arg_rgi_database = "/home/jasmin/Downloads/rgi_card_db/" + annotation_bakta_db_localpath = "/home/jasmin/bakta_db_light/" + } diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test new file mode 100644 index 00000000..74c19713 --- /dev/null +++ b/tests/test_bakta.nf.test @@ -0,0 +1,106 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_bakta" + + test("test_bakta_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // AMPir + { assert path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, + { assert path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, + { assert path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, + { assert path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, + { assert path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv").text.contains("MKRKVFLSVLLALVSLISAAELRIVSGFDRSAFYNALASDNIEEINNQLNTIKTSSLSDREAFEGALLMKKAGLVTKAKDKLSLFKEGRKKLEASIKKDNANAEYCFLRLIIQEHAPKAVDYRNNIDHDSKLVKSNYKNLPSAVQQAIIDYSKKSKALKGLLP") }, + { assert path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa").text.contains("MKRKVFLSVLLALVSLISAAELRIVSGFDRSAFYNALASDNIEEINNQLNTIKTSSLSDREAFEGALLMKKAGLVTKAKDKLSLFKEGRKKLEASIKKDNANAEYCFLRLIIQEHAPKAVDYRNNIDHDSKLVKSNYKNLPSAVQQAIIDYSKKSKALKGLLP") }, + + // AMPlify + { assert snapshot("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv").match("amplify_tsv_1-short") }, + { assert snapshot("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv").match("amplify_tsv_2-short") }, + { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, + + // HMMsearch + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, + + // Macrel + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz").match("macrel_smorfs_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz").match("macrel_smorfs_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz").match("macrel_all_orfs_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz").match("macrel_all_orfs_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz").match("macrel_all_orfs_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz").match("macrel_amp_prediction_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz").match("macrel_amp_prediction_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz").match("macrel_amp_prediction_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/README.md").match("macrel_readme_file_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/README.md").match("macrel_readme_file_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/README.md").match("macrel_readme_file_2-long") }, + { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt").match("macrel_log_file_1-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, + { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, + + // ampcombi + { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible + + // DeepARG + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv").match("deeparg_daa_tsv_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv").match("deeparg_daa_tsv_2-long") }, + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG").match("deeparg_daa_arg_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG").match("deeparg_daa_arg_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG").match("deeparg_daa_sarg_2-long") }, + { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, + + // ABRicate + { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.txt").match("abricate_txt_1-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.txt").match("abricate_txt_2-short") }, + { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.txt").match("abricate_txt_2-long") }, + + // AMRFinderPlus + { assert snapshot("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv").match("amrfinderplus_tsv_1-short") }, + { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv").match("amrfinderplus_tsv_2-short") }, + { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv").match("amrfinderplus_tsv_2-long") }, + + // RGI + { assert snapshot("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt").match("rgi_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt").match("rgi_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt").match("rgi_txt_2-long") }, + + // fARGene + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_a/results_summary.txt").match("fargene_class_a_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_a/results_summary.txt").match("fargene_class_a_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_a/results_summary.txt").match("fargene_class_a_txt_2-long") }, + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-long") }, + { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log").match("fargene_log_1-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log").match("fargene_log_2-short") }, + { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log").match("fargene_log_2-long") }, + + // hamronization + { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, + ) + } + } +} diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap new file mode 100644 index 00000000..71c8d662 --- /dev/null +++ b/tests/test_bakta.nf.test.snap @@ -0,0 +1,432 @@ +{ + "amrfinderplus_tsv_1-short": { + "content": [ + "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.689486402" + }, + "macrel_all_orfs_1-short": { + "content": [ + 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], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.710989756" + }, + "rgi_txt_2-short": { + "content": [ + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.732803992" + }, + "macrel_all_orfs_2-long": { + "content": [ + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.488166295" + }, + "macrel_all_orfs_2-short": { + "content": [ + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.475508141" + }, + "fargene_log_2-long": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.851433476" + }, + "amplify_tsv_2-short": { + "content": [ + "sample_2_short.tsv:md5,e2e899c3730e5f44d35cf6af9bbf38ff" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.418934331" + }, + "deeparg_daa_tsv_2-short": { + "content": [ + "sample_2_short.align.daa.tsv:md5,238aa3eef0215ff18790d66e3ea13a47" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.605136482" + }, + "macrel_log_file_1-short": { + "content": [ + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.561370683" + }, + "rgi_txt_2-long": { + "content": [ + "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.743855057" + }, + "rgi_txt_1-short": { + "content": [ + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.721962277" + }, + "fargene_class_a_txt_2-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_short/class_a/results_summary.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.766271909" + }, + "macrel_log_file_2-long": { + "content": [ + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.583346318" + }, + "deeparg_daa_arg_2-short": { + "content": [ + "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.635999107" + }, + "fargene_log_2-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.839154121" + }, + "fargene_class_b_txt_2-short": { + "content": [ + "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-28T15:25:44.802286167" + } +} \ No newline at end of file From eb4556b775691c16d880ebeeeca57a075c11ec16 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 28 May 2024 15:30:31 +0200 Subject: [PATCH 152/341] Update test_bakta --- conf/test_bakta.config | 5 ----- 1 file changed, 5 deletions(-) diff --git a/conf/test_bakta.config b/conf/test_bakta.config index facf9058..64726b62 100644 --- a/conf/test_bakta.config +++ b/conf/test_bakta.config @@ -28,9 +28,4 @@ params { run_amp_screening = true amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - arg_deeparg_data = "/home/jasmin/Downloads/deepargdb_zenodo/" - arg_amrfinderplus_database = "/home/jasmin/bakta_db_light/amrfinderplus-db/" - arg_rgi_database = "/home/jasmin/Downloads/rgi_card_db/" - annotation_bakta_db_localpath = "/home/jasmin/bakta_db_light/" - } From cab78119c18aee0e4806ab5e70ec286f75b10688 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 29 May 2024 09:02:08 +0200 Subject: [PATCH 153/341] Remove contig splitting add taxonomy fix --- CHANGELOG.md | 1 + assets/multiqc_config.yml | 8 ++++++++ conf/modules.config | 26 -------------------------- docs/output.md | 18 ------------------ docs/usage.md | 2 +- nextflow.config | 4 ---- nextflow_schema.json | 24 ------------------------ subworkflows/local/taxa_class.nf | 13 ++++++++++--- workflows/funcscan.nf | 27 ++------------------------- 9 files changed, 22 insertions(+), 101 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 6ffe23d8..e06ea096 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) +- [#340](https://github.com/nf-core/funcscan/pull/340) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) ### `Fixed` diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index efe5277c..45ddd48c 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -10,6 +10,14 @@ report_section_order: "nf-core-funcscan-summary": order: -1002 +run_modules: + - prokka + - custom_content + +table_columns_visible: + Prokka: + organism: False + export_plots: true disable_version_detection: true diff --git a/conf/modules.config b/conf/modules.config index 2f63d961..caa34b58 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -33,32 +33,6 @@ process { ] } - withName: SEQKIT_SEQ_LONG { - ext.prefix = { "${meta.id}_long" } - publishDir = [ - path: { "${params.outdir}/qc/seqkit/" }, - mode: params.publish_dir_mode, - enabled: params.contig_qc_savesplitfastas, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - ext.args = [ - "--min-len ${params.contig_qc_lengththreshold}" - ].join(' ').trim() - } - - withName: SEQKIT_SEQ_SHORT { - ext.prefix = { "${meta.id}_short" } - publishDir = [ - path: { "${params.outdir}/qc/seqkit/" }, - mode: params.publish_dir_mode, - enabled: params.contig_qc_savesplitfastas, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - ext.args = [ - "--max-len ${params.contig_qc_lengththreshold - 1}" - ].join(' ').trim() - } - withName: MMSEQS_DATABASES { publishDir = [ path: { "${params.outdir}/databases/mmseqs/" }, diff --git a/docs/output.md b/docs/output.md index 65c73a42..0c0672cd 100644 --- a/docs/output.md +++ b/docs/output.md @@ -14,12 +14,6 @@ Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://githu Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. -:::info -Note that (unannotated) input contigs will be split into two categories per sample: long and short. Each sample will thus get two sets of results for each ARG/AMP screening (suffixed with `_long` and `_short` respectively, assuming contigs remain above/below the threshold), whereas for BGC results only `_long` will exist. This is because BGCs can only be reliability screened with longer contigs. - -The threshold for the separation can be adjusted with `--contig_qc_lengththreshold `. -::: - The directories listed below will be created in the results directory (specified by the `--outdir` flag) after the pipeline has finished. All paths are relative to this top-level output directory. The default directory structure of nf-core/funcscan is: ```console @@ -111,18 +105,6 @@ Output Summaries: ## Tool details -### Input contig QC - -

    -Output files - -- `qc/seqkit/` - - `_long.fasta`: FASTA file containing contigs equal or longer than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG, BGC subworkflows - - `_short.fasta`: FASTA file containing contigs shorter than the threshold set by `--contig_qc_lengththreshold` used in downstream AMP, ARG subworkflows -
    - -[SeqKit](https://bioinf.shenwei.me/seqkit/) is a cross-platform and ultrafast toolkit for FASTA/Q file manipulation. - ### Taxonomic classification tool
    diff --git a/docs/usage.md b/docs/usage.md index f102cb1c..a36c8eff 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -70,7 +70,7 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p :::warning We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. -For example, by default BGC screening requires contigs of at least 3,000 bp (see `--contig_qc_lengththreshold`). +For example, ideally BGC screening requires contigs of at least 3,000 bp else downstream tools may crash. ::: ## Notes on screening tools and taxonomic classification diff --git a/nextflow.config b/nextflow.config index 4047b6be..f4fa40bf 100644 --- a/nextflow.config +++ b/nextflow.config @@ -31,10 +31,6 @@ params { version = false pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' - // QC options - contig_qc_lengththreshold = 3000 - contig_qc_savesplitfastas = false - // Taxonomy classification options run_taxa_classification = false taxa_classification_tool = 'mmseqs2' diff --git a/nextflow_schema.json b/nextflow_schema.json index 14256fb0..75b5830b 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -68,27 +68,6 @@ }, "fa_icon": "fas fa-network-wired" }, - "input_qc": { - "title": "Input Quality Control", - "type": "object", - "description": "These parameters influence some simple contig quality control that occur prior to screening.", - "default": "", - "properties": { - "contig_qc_lengththreshold": { - "type": "number", - "default": 3000, - "description": "The sequence length threshold at which contigs are considered 'long' (above or same as threshold) vs. 'short' (below threshold).", - "help_text": "nf-core/funcscan will split unannotated input contigs into two categories based on this parameter: long, and short.\n\nFor both ARG and AMPs, both categories of contigs will be screened. For BGCs, only contigs in the 'long' category will be screened.\n\nThis is due to an (approximate) 'biological' minimal that nucleotide sequences need to be to synthesise a valid BGC, as well as to speeding up pipeline runs by screening only useful contigs.\n\nFile and sample ID names in results tables will be indicated by `_long` and `_short` suffixes.", - "fa_icon": "fas fa-check-circle" - }, - "contig_qc_savesplitfastas": { - "type": "boolean", - "description": "Specify to save the `_long` and `_short` FASTAs generated during QC", - "fa_icon": "fas fa-check-circle" - } - }, - "fa_icon": "fas fa-network-wired" - }, "taxonomic_classification": { "title": "Taxonomic classification", "type": "object", @@ -1461,9 +1440,6 @@ { "$ref": "#/definitions/screening_type_activation" }, - { - "$ref": "#/definitions/input_qc" - }, { "$ref": "#/definitions/taxonomic_classification" }, diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index ec9f273a..3a324870 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -36,15 +36,22 @@ workflow TAXA_CLASS { // MMSEQS_CREATEDB MMSEQS_CREATEDB ( contigs ) ch_versions = ch_versions.mix( MMSEQS_CREATEDB.out.versions ) - ch_taxonomy_querydb = MMSEQS_CREATEDB.out.db // MMSEQS_TAXONOMY - MMSEQS_TAXONOMY ( ch_taxonomy_querydb, ch_mmseqs_db ) + MMSEQS_TAXONOMY ( MMSEQS_CREATEDB.out.db, ch_mmseqs_db ) ch_versions = ch_versions.mix( MMSEQS_TAXONOMY.out.versions ) ch_taxonomy_querydb_taxdb = MMSEQS_TAXONOMY.out.db_taxonomy + // Join together to ensure in sync + ch_taxonomy_input_for_createtsv = MMSEQS_CREATEDB.out.db + .join(MMSEQS_TAXONOMY.out.db_taxonomy) + .multiMap { meta, db, db_taxonomy -> + db: [ meta,db ] + taxdb: [ meta, db_taxonomy ] + } + // MMSEQS_CREATETSV - MMSEQS_CREATETSV ( ch_taxonomy_querydb_taxdb, [[:],[]], ch_taxonomy_querydb ) + MMSEQS_CREATETSV ( ch_taxonomy_input_for_createtsv.taxdb, [[:],[]], ch_taxonomy_input_for_createtsv.db ) ch_versions = ch_versions.mix( MMSEQS_CREATETSV.out.versions ) ch_taxonomy_tsv = MMSEQS_CREATETSV.out.tsv } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 1635c7c7..06274f5f 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -58,8 +58,6 @@ include { PYRODIGAL as PYRODIGAL_GBK } from '../modules/nf-core/pyrodigal/ma include { PYRODIGAL as PYRODIGAL_GFF } from '../modules/nf-core/pyrodigal/main' include { BAKTA_BAKTADBDOWNLOAD } from '../modules/nf-core/bakta/baktadbdownload/main' include { BAKTA_BAKTA } from '../modules/nf-core/bakta/bakta/main' -include { SEQKIT_SEQ as SEQKIT_SEQ_LONG } from '../modules/nf-core/seqkit/seq/main' -include { SEQKIT_SEQ as SEQKIT_SEQ_SHORT } from '../modules/nf-core/seqkit/seq/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -94,28 +92,7 @@ workflow FUNCSCAN { ch_unzipped_fastas = GUNZIP_FASTA_PREP.out.gunzip .mix( fasta_prep.uncompressed ) - // Split each FASTA into long and short contigs to - // speed up BGC workflow with BGC-compatible contig lengths only - SEQKIT_SEQ_LONG ( ch_unzipped_fastas ) - SEQKIT_SEQ_SHORT ( ch_unzipped_fastas ) - ch_versions = ch_versions.mix( SEQKIT_SEQ_LONG.out.versions ) - ch_versions = ch_versions.mix( SEQKIT_SEQ_SHORT.out.versions ) - - ch_prepped_input_long = SEQKIT_SEQ_LONG.out.fastx - .map{ meta, file -> [ meta + [id: meta.id + '_long', length: "long" ], file ] } - .filter{ - meta, fasta -> - !fasta.isEmpty() - } - - ch_prepped_input_short = SEQKIT_SEQ_SHORT.out.fastx - .map{ meta, file -> [ meta + [id: meta.id + '_short', length: "short" ], file ]} - .filter{ - meta, fasta -> - !fasta.isEmpty() - } - - ch_prepped_input = ch_prepped_input_long.mix( ch_prepped_input_short ) + ch_prepped_input = ch_unzipped_fastas /* TAXONOMIC CLASSIFICATION @@ -313,7 +290,7 @@ workflow FUNCSCAN { */ if ( params.run_bgc_screening && !params.run_taxa_classification ) { BGC ( - ch_prepped_input_long, + ch_prepped_input, ch_annotation_gff .filter { meta, file -> From 6ba225baa99db2b0d061d8b84cf80768496674e2 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 29 May 2024 09:04:28 +0200 Subject: [PATCH 154/341] Remove erroneous changelog entry --- CHANGELOG.md | 1 - 1 file changed, 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e06ea096..6ffe23d8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,7 +14,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) -- [#340](https://github.com/nf-core/funcscan/pull/340) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) ### `Fixed` From f3698bb958e337b00e2a0dc985c8f9e2163aee57 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 29 May 2024 11:31:42 +0200 Subject: [PATCH 155/341] Re-add annotation ORFs, everything should be working except the combBGC + taxonomy merge due to wrong sample names --- .github/workflows/ci.yml | 32 +-- CHANGELOG.md | 1 + assets/samplesheet.csv | 7 +- assets/schema_input.json | 22 +- conf/base.config | 5 - conf/modules.config | 28 +- conf/test.config | 2 +- conf/test_bgc.config | 2 +- conf/test_nothing.config | 24 +- conf/test_preannotated.config | 32 +++ conf/test_preannotated_bgc.config | 31 +++ conf/test_taxonomy.config | 2 +- docs/output.md | 5 +- docs/usage.md | 67 +++-- nextflow.config | 14 +- subworkflows/local/amp.nf | 39 +-- subworkflows/local/annotation.nf | 93 +++++++ subworkflows/local/arg.nf | 22 +- subworkflows/local/bgc.nf | 53 ++-- subworkflows/local/taxa_class.nf | 10 +- .../utils_nfcore_funcscan_pipeline/main.nf | 2 +- workflows/funcscan.nf | 243 +++++++----------- 22 files changed, 435 insertions(+), 301 deletions(-) create mode 100644 conf/test_preannotated.config create mode 100644 conf/test_preannotated_bgc.config create mode 100644 subworkflows/local/annotation.nf diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 5b8befd9..61895ff9 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -17,7 +17,7 @@ concurrency: jobs: test: - name: Run pipeline with test data (AMP and ARG workflows) + name: Run pipeline with test data (AMP and ARG) # Only run on push if this is the nf-core dev branch (merged PRs) if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" runs-on: ubuntu-latest @@ -27,9 +27,9 @@ jobs: - "23.04.0" - "latest-everything" parameters: - - "--annotation_tool prodigal" - - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light --arg_skip_deeparg --arg_skip_amrfinderplus" # Skip deeparg and amrfinderplus due to otherwise running out of space on GitHub Actions + - "-profile docker,test_preannotated --annotation_tool prodigal" + - "-profile docker,test --annotation_tool prokka" + - "-profile docker,test --annotation_tool bakta --annotation_bakta_db_downloadtype light --arg_skip_deeparg --arg_skip_amrfinderplus" # Skip deeparg and amrfinderplus due to otherwise running out of space on GitHub Actions steps: - name: Check out pipeline code @@ -43,12 +43,12 @@ jobs: - name: Disk space cleanup uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 - - name: Run pipeline with test data (AMP and ARG workflows) + - name: Run pipeline with test data (AMP/ARG workflows) run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --outdir ./results ${{ matrix.parameters }} + nextflow run ${GITHUB_WORKSPACE} ${{ matrix.parameters }} --outdir ./results test_bgc: - name: Run pipeline with test data (BGC workflow) + name: Run pipeline with test data (BGC) # Only run on push if this is the nf-core dev branch (merged PRs) if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" runs-on: ubuntu-latest @@ -58,9 +58,9 @@ jobs: - "23.04.0" - "latest-everything" parameters: - - "--annotation_tool prodigal" - - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" + - "-profile docker,test_preannotated_bgc --annotation_tool prodigal" + - "-profile docker,test_bgc --annotation_tool prokka" + - "-profile docker,test_bgc --annotation_tool bakta --annotation_bakta_db_downloadtype light" steps: - name: Check out pipeline code @@ -76,10 +76,10 @@ jobs: - name: Run pipeline with test data (BGC workflow) run: | - nextflow run ${GITHUB_WORKSPACE} -profile test_bgc,docker --outdir ./results ${{ matrix.parameters }} --bgc_skip_deepbgc + nextflow run ${GITHUB_WORKSPACE} ${{ matrix.parameters }} --outdir ./results --bgc_skip_deepbgc test_taxonomy: - name: Run pipeline with test data (AMP, ARG and BGC taxonomy workflows) + name: Run pipeline with test data (AMP, ARG and BGC with taxonomy) # Only run on push if this is the nf-core dev branch (merged PRs) if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}" runs-on: ubuntu-latest @@ -89,9 +89,9 @@ jobs: - "23.04.0" - "latest-everything" parameters: - - "--annotation_tool prodigal" - - "--annotation_tool prokka" - - "--annotation_tool bakta --annotation_bakta_db_downloadtype light" + - "-profile docker,test_taxonomy --annotation_tool prodigal" + - "-profile docker,test_taxonomy --annotation_tool prokka" + - "-profile docker,test_taxonomy --annotation_tool bakta --annotation_bakta_db_downloadtype light" steps: - name: Check out pipeline code @@ -107,4 +107,4 @@ jobs: - name: Run pipeline with test data (AMP, ARG and BGC taxonomy workflows) run: | - nextflow run ${GITHUB_WORKSPACE} -profile test_taxonomy,docker --outdir ./results ${{ matrix.parameters }} + nextflow run ${GITHUB_WORKSPACE} ${{ matrix.parameters }} --outdir ./results diff --git a/CHANGELOG.md b/CHANGELOG.md index 6ffe23d8..e06ea096 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) +- [#340](https://github.com/nf-core/funcscan/pull/340) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) ### `Fixed` diff --git a/assets/samplesheet.csv b/assets/samplesheet.csv index 22583f22..791912cd 100644 --- a/assets/samplesheet.csv +++ b/assets/samplesheet.csv @@ -1,3 +1,4 @@ -sample,fasta -sample_1,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_1.fasta.gz -sample_2,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_2.fasta.gz +sample,fasta,protein,gbk +sample_1,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_1.fasta.gz,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_prokka_1.faa,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_prokka_1.gbk +sample_2,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_2.fasta.gz,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_prokka_2.faa.gz,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs_prokka_2.gbk.gz +sample_3,https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/wastewater_metagenome_contigs.fasta diff --git a/assets/schema_input.json b/assets/schema_input.json index 757969c2..25efc523 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -18,9 +18,27 @@ "type": "string", "format": "file-path", "exists": true, - "pattern": "^\\S+\\.(fasta|fas|fa|fna)(\\.gz)?$", - "errorMessage": "Fasta file for reads must be provided, cannot contain spaces and must have extension '.fasta', '.fas', '.fa' or '.fna' (any of these can be optionally compressed as '.gz')", + "pattern": "^\\S+\\.(fasta|fas|fna|fa)(\\.gz)?$", + "errorMessage": "Fasta file for reads must be provided, cannot contain spaces and must have extension '.fa.gz', '.fna.gz' or '.fasta.gz'", "unique": true + }, + "protein": { + "type": "string", + "format": "file-path", + "exists": true, + "pattern": "^\\S+\\.(faa)(\\.gz)?$", + "errorMessage": "Input file for peptide annotations has incorrect file format. File must end in .fasta, .faa", + "unique": true, + "dependentRequired": ["gbk"] + }, + "gbk": { + "type": "string", + "format": "file-path", + "exists": true, + "pattern": "^\\S+\\.(gbk|gbff)(\\.gz)?$", + "errorMessage": "Input file for feature annotations has incorrect file format. File must end in .gbk or .gbff", + "unique": true, + "dependentRequired": ["protein"] } }, "required": ["sample", "fasta"] diff --git a/conf/base.config b/conf/base.config index c3d2523f..32c67616 100644 --- a/conf/base.config +++ b/conf/base.config @@ -79,11 +79,6 @@ process { time = { check_max( 8.h * task.attempt, 'time' ) } } - withName: PRODIGAL_GFF { - memory = { check_max( 2.GB * task.attempt, 'memory' ) } - cpus = 1 - } - withName: PRODIGAL_GBK { memory = { check_max( 2.GB * task.attempt, 'memory' ) } cpus = 1 diff --git a/conf/modules.config b/conf/modules.config index caa34b58..3694f0c8 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -84,6 +84,7 @@ process { } withName: PROKKA { + ext.prefix = { "${meta.id}_prokka" } // to prevent pigz symlink problems of input files if already uncompressed during post-annotation gzipping publishDir = [ path: { "${params.outdir}/annotation/prokka/" }, mode: params.publish_dir_mode, @@ -102,7 +103,7 @@ process { params.annotation_prokka_rawproduct ? '--rawproduct' : '', params.annotation_prokka_rnammer ? '--rnammer' : '', params.annotation_prokka_compliant ? '--compliant' : '', - params.annotation_prokka_addgenes ? '--addgenes' : '' + params.annotation_prokka_addgenes ? '--addgenes' : '', ].join(' ').trim() } @@ -119,6 +120,7 @@ process { } withName: BAKTA_BAKTA { + ext.prefix = { "${meta.id}_bakta" } // to prevent pigz symlink problems of input files if already uncompressed during post-annotation gzipping publishDir = [ path: { "${params.outdir}/annotation/bakta/${meta.id}" }, mode: params.publish_dir_mode, @@ -148,28 +150,12 @@ process { ].join(' ').trim() } - withName: PRODIGAL_GFF { + withName: PRODIGAL { publishDir = [ path: { "${params.outdir}/annotation/prodigal/${meta.id}" }, mode: params.publish_dir_mode, enabled: params.save_annotations, - pattern: "*.{faa,fna,gff}.gz", - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - ext.args = [ - params.annotation_prodigal_singlemode ? "-p single" : "-p meta", - params.annotation_prodigal_closed ? "-c" : "", - params.annotation_prodigal_forcenonsd ? "-n" : "", - "-g ${params.annotation_prodigal_transtable}" - ].join(' ').trim() - } - - withName: PRODIGAL_GBK { - publishDir = [ - path: { "${params.outdir}/annotation/prodigal/${meta.id}" }, - mode: params.publish_dir_mode, - enabled: params.save_annotations, - pattern: "*.gbk.gz", + pattern: "*.{faa,fna,gbk,faa.gz,faa.gz,fna.gz,gbk.gz}", saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -181,11 +167,12 @@ process { } withName: PYRODIGAL { + ext.prefix = { "${meta.id}_pyrodigal" } // to prevent pigz symlink problems of input files if already uncompressed during post-annotation gzipping publishDir = [ path: { "${params.outdir}/annotation/pyrodigal/${meta.id}" }, mode: params.publish_dir_mode, enabled: params.save_annotations, - pattern: "*.{faa,fna,gff,score}.gz", + pattern: "*.{faa,fna,gbk,score}.gz", saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -261,6 +248,7 @@ process { } withName: FARGENE { + tag = {"${meta.id}|${hmm_model}"} publishDir = [ [ path: { "${params.outdir}/arg/fargene/${meta.id}" }, diff --git a/conf/test.config b/conf/test.config index 887f3528..f1345093 100644 --- a/conf/test.config +++ b/conf/test.config @@ -23,7 +23,7 @@ params { input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'prodigal' + annotation_tool = 'pyrodigal' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' diff --git a/conf/test_bgc.config b/conf/test_bgc.config index 89228579..d1419d86 100644 --- a/conf/test_bgc.config +++ b/conf/test_bgc.config @@ -23,7 +23,7 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - annotation_tool = 'prodigal' + annotation_tool = 'pyrodigal' run_arg_screening = false run_amp_screening = false diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 34fdd49a..9da474c7 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -7,7 +7,7 @@ Although in this case we turn everything off Use as follows: - nextflow run nf-core/funcscan -profile test, --outdir + nextflow run nf-core/funcscan -profile test_nothing, --outdir ---------------------------------------------------------------------------------------- */ @@ -24,10 +24,30 @@ params { // Input data input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - annotation_tool = 'prodigal' + annotation_tool = 'pyrodigal' run_arg_screening = false run_amp_screening = false run_bgc_screening = false + + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + + amp_skip_amplify = true + amp_skip_macrel = true + amp_skip_ampir = true + amp_skip_hmmsearch = true + + arg_skip_deeparg = true + arg_skip_fargene = true + arg_skip_rgi = true + arg_skip_amrfinderplus = true + arg_skip_deeparg = true + arg_skip_abricate = true + + bgc_skip_antismash = true + bgc_skip_deepbgc = true + bgc_skip_gecco = true + bgc_skip_hmmsearch = true } diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config new file mode 100644 index 00000000..09ccb0cf --- /dev/null +++ b/conf/test_preannotated.config @@ -0,0 +1,32 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'Test profile - preannotated input' + config_profile_description = 'Minimal test dataset to check pipeline function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '6.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_preannotated.csv' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + + annotation_tool = 'pyrodigal' + + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + + run_amp_screening = true +} diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config new file mode 100644 index 00000000..e56d6519 --- /dev/null +++ b/conf/test_preannotated_bgc.config @@ -0,0 +1,31 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/funcscan -profile test_bgc, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'BGC test profile - preannotated input BGC' + config_profile_description = 'Minimal test dataset to check BGC workflow function' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '6.GB' + max_time = '6.h' + + // Input data + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_preannotated.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + + annotation_tool = 'pyrodigal' + + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true +} diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index ad477b3c..2e0cab02 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -25,7 +25,7 @@ params { amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' run_taxa_classification = true - annotation_tool = 'prodigal' + annotation_tool = 'pyrodigal' run_arg_screening = true arg_skip_deeparg = true diff --git a/docs/output.md b/docs/output.md index 0c0672cd..58de5553 100644 --- a/docs/output.md +++ b/docs/output.md @@ -131,7 +131,6 @@ Output Summaries: - `prodigal/` - `/`: - - `*.gff`: annotation in GFF3 format, containing both sequences and annotations - `*.fna`: nucleotide FASTA file of the input contig sequences - `*.faa`: protein FASTA file of the translated CDS sequences - `*.gbk`: annotation in GBK format, containing both sequences and annotations @@ -149,8 +148,8 @@ Output Summaries: - `pyrodigal/` - `/`: - - `*.gff`: annotation in GFF3 format, containing both sequences and annotations - - `*.fna`: nucleotide FASTA file of the input contig sequences + - `*.gbk`: annotation in GBK format, containing both sequences and annotations + - `*.fna`: nucleotide FASTA file of the annotated CDS sequences - `*.faa`: protein FASTA file of the translated CDS sequences > Descriptions taken from the [Pyrodigal documentation](https://pyrodigal.readthedocs.io/) diff --git a/docs/usage.md b/docs/usage.md index a36c8eff..565f315a 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -52,22 +52,36 @@ nf-core/funcscan takes FASTA files as input, typically contigs or whole genome s --input '[path to samplesheet file]' ``` -The input samplesheet has to be a comma-separated file (`.csv`) with 2 columns (`sample`, and `fasta`), and a header row as shown in the examples below. +The input samplesheet has to be a comma-separated file (`.csv`) with 2 (`sample`, and `fasta`) or 4 columns (`sample`, `fasta`, `protein`, `gbk`), and a header row as shown in the examples below. -```bash +If you already have annotated contigs with peptide sequences and an annotation file in Genbank format (`.gbk.` or `.gbff`), you can supply these to the pipeline using the optional `protein` and `gbk` columns. If these additional columns are supplied, pipeline annotation (i.e. with bakta, prodigal, pyrodigal or prokka) will be skipped and the corresponding annotation files used instead. + +For two columns (without pre-annotated data): + +```csv title="samplesheet.csv" sample,fasta sample_1,///wastewater_metagenome_contigs_1.fasta.gz sample_2,///wastewater_metagenome_contigs_2.fasta.gz ``` -| Column | Description | -| -------- | ---------------------------------------------------------------------------------------------------------------------------------------------------------- | -| `sample` | Custom sample name. This will be used to name all output files from the pipeline. Spaces in sample names are automatically converted to underscores (`_`). | -| `fasta` | Path or URL to a gzipped or uncompressed FASTA file. Accepted file suffixes are: `.fasta`, `.fna`, or `.fa`, or any of these with `.gz`, e.g. `.fa.gz`. | +For four columns (with pre-annotated data): + +```csv title="samplesheet.csv" +sample,fasta,protein,gbk +sample_1,///wastewater_metagenome_contigs_1.fasta.gz,///wastewater_metagenome_contigs_1.faa,///wastewater_metagenome_contigs_1.fasta.gbk +sample_2,///wastewater_metagenome_contigs_2.fasta.gz,///wastewater_metagenome_contigs_2.faa,///wastewater_metagenome_contigs_2.fasta.gbk +``` + +| Column | Description | +| --------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | +| `sample` | Custom sample name. This will be used to name all output files from the pipeline. Spaces in sample names are automatically converted to underscores (`_`). | +| `fasta` | Path or URL to a gzipped or uncompressed FASTA file. Accepted file suffixes are: `.fasta`, `.fna`, or `.fa`, or any of these with `.gz`, e.g. `.fa.gz`. | +| `protein` | Optional path to a pre-generated amino acid FASTA file (`.faa`) containing protein annotations of `fasta`, optionally gzipped. Required to be supplied if `gbk` also given. | +| `gbk` | Optional path to a pre-generated annotation file in Genbank format (`.gbk`, or `.gbff`) format containing annotations information of `fasta`, optionally gzipped. Required to be supplied if `protein` is also given. | An [example samplesheet](../assets/samplesheet.csv) has been provided with the pipeline. -:::warning +:::danger We highly recommend performing quality control on input contigs before running the pipeline. You may not receive results for some tools if none of the contigs in a FASTA file reach certain thresholds. Check parameter documentation for relevant minimum contig parameters. For example, ideally BGC screening requires contigs of at least 3,000 bp else downstream tools may crash. @@ -97,13 +111,11 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline antiSMASH has a minimum contig parameter, in which only contigs of a certain length (or longer) will be screened. In cases where no hits are found in these, the tool ends successfully without hits. However if no contigs in an input file reach that minimum threshold, the tool will end with a 'failure' code, and cause the pipeline to crash. -To prevent entire pipeline failures due to a single 'bad sample', nf-core/funcscan will filter out any input sample in which none of the contigs reach the minimum contig length in bp specified with `--bgc_antismash_sampleminlength` (default: 1000). - -> ⚠️ If a sample does not reach this contig length threshold, you will receive a warning in your console and in the `.nextflow.log` file, and no result files will exist for this sample in your results directory for this tool. - When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon. -> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch to Prodigal, or (for bacteria only!) Bakta. +:::warning +If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch > to Prodigal, or (for bacteria only!) Bakta. +::: ## Databases and reference files @@ -111,9 +123,11 @@ Various tools of nf-core/funcscan use databases and reference files to operate. nf-core/funcscan offers the functionality to auto-download databases for you, and as these databases can be very large, and we suggest to store these files in a central place from where you can reuse them across pipeline runs. -We **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_databases`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. +If your infrastructure has internet access (particularly on compute nodes), we **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_databases`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. -> ⚠️ We generally do not recommend downloading the databases yourself, as this can often be non-trivial to do! +:::warning +We generally do not recommend downloading the databases yourself, as this can often be non-trivial to do! +::: As a reference, we will describe below where and how you can obtain databases and reference files used for tools included in the pipeline. @@ -135,7 +149,9 @@ And then passed to the pipeline with: --annotation_bakta_db_localpath ///db/ ``` -> ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +:::info +The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +::: ### hmmsearch @@ -190,7 +206,9 @@ To obtain a local version of the database:
    -> ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +:::info +The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +::: ### DeepARG @@ -218,8 +236,9 @@ You can then supply the path to resulting database directory with: Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_data_version` along with the version number so hAMRonization will correctly display the database version in the summary report. - -> ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +:::info +The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +::: ### RGI @@ -234,7 +253,9 @@ You can then supply the path to resulting database directory with: --arg_rgi_database '////' ``` -> ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +:::info +The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +::: ### antiSMASH @@ -257,9 +278,13 @@ To supply the database directories to the pipeline: Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. -> ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +:::info +The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +::: -> ℹ️ If installing with conda, the installation directory will be `lib/python3.10/site-packages/antismash` from the base directory of your conda install or conda environment directory. +:::info +If installing with conda, the installation directory will be `lib/python3.10/site-packages/antismash` from the base directory of your conda install or conda environment directory. +::: ### DeepBGC diff --git a/nextflow.config b/nextflow.config index f4fa40bf..6a0b16de 100644 --- a/nextflow.config +++ b/nextflow.config @@ -346,12 +346,14 @@ profiles { executor.cpus = 4 executor.memory = 8.GB } - test { includeConfig 'conf/test.config' } - test_bgc { includeConfig 'conf/test_bgc.config' } - test_taxonomy { includeConfig 'conf/test_taxonomy.config' } - test_full { includeConfig 'conf/test_full.config' } - test_deeparg { includeConfig 'conf/test_deeparg.config' } - test_nothing { includeConfig 'conf/test_nothing.config' } + test { includeConfig 'conf/test.config' } + test_bgc { includeConfig 'conf/test_bgc.config' } + test_taxonomy { includeConfig 'conf/test_taxonomy.config' } + test_full { includeConfig 'conf/test_full.config' } + test_deeparg { includeConfig 'conf/test_deeparg.config' } + test_nothing { includeConfig 'conf/test_nothing.config' } + test_preannotated { includeConfig 'conf/test_preannotated.config' } + test_preannotated_bgc { includeConfig 'conf/test_preannotated_bgc.config' } } // Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 30f4a171..47dec041 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -14,9 +14,9 @@ include { MERGE_TAXONOMY_AMPCOMBI } from '.. workflow AMP { take: - contigs // tuple val(meta), path(contigs) - faa // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) - tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) + fastas // tuple val(meta), path(contigs) + faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) + tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -27,10 +27,10 @@ workflow AMP { // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution // to ensure annotation is executed! - ch_faa_for_amplify = faa - ch_faa_for_amp_hmmsearch = faa - ch_faa_for_ampir = faa - ch_faa_for_ampcombi = faa + ch_faa_for_amplify = faas + ch_faa_for_amp_hmmsearch = faas + ch_faa_for_ampir = faas + ch_faa_for_ampcombi = faas // AMPLIFY if ( !params.amp_skip_amplify ) { @@ -41,7 +41,7 @@ workflow AMP { // MACREL if ( !params.amp_skip_macrel ) { - MACREL_CONTIGS ( contigs ) + MACREL_CONTIGS ( fastas ) ch_versions = ch_versions.mix( MACREL_CONTIGS.out.versions ) GUNZIP_MACREL_PRED ( MACREL_CONTIGS.out.amp_prediction ) GUNZIP_MACREL_ORFS ( MACREL_CONTIGS.out.all_orfs ) @@ -71,14 +71,15 @@ workflow AMP { [ meta, file ] } - ch_in_for_amp_hmmsearch = ch_faa_for_amp_hmmsearch.combine( ch_amp_hmm_models_meta ) - .map { - meta_faa, faa, meta_hmm, hmm -> - def meta_new = [:] - meta_new['id'] = meta_faa['id'] - meta_new['hmm_id'] = meta_hmm['id'] - [ meta_new, hmm, faa, params.amp_hmmsearch_savealignments, params.amp_hmmsearch_savetargets, params.amp_hmmsearch_savedomains ] - } + ch_in_for_amp_hmmsearch = ch_faa_for_amp_hmmsearch + .combine( ch_amp_hmm_models_meta ) + .map { + meta_faa, faa, meta_hmm, hmm -> + def meta_new = [:] + meta_new['id'] = meta_faa['id'] + meta_new['hmm_id'] = meta_hmm['id'] + [ meta_new, hmm, faa, params.amp_hmmsearch_savealignments, params.amp_hmmsearch_savetargets, params.amp_hmmsearch_savedomains ] + } AMP_HMMER_HMMSEARCH ( ch_in_for_amp_hmmsearch ) ch_versions = ch_versions.mix( AMP_HMMER_HMMSEARCH.out.versions ) @@ -107,15 +108,15 @@ workflow AMP { //AMPCOMBI concatenation if ( !params.run_taxa_classification ) { - ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile( name: 'ampcombi_complete_summary.tsv', storeDir: "${params.outdir}/reports/ampcombi",keepHeader:true ) + ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile( name: 'ampcombi_complete_summary.csv', storeDir: "${params.outdir}/reports/ampcombi",keepHeader:true ) } else { - ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile( name: 'ampcombi_complete_summary.tsv', keepHeader:true ) + ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile( name: 'ampcombi_complete_summary.csv', keepHeader:true ) } // MERGE_TAXONOMY if ( params.run_taxa_classification ) { - ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) ch_versions = ch_versions.mix(MERGE_TAXONOMY_AMPCOMBI.out.versions) diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf new file mode 100644 index 00000000..74bf9666 --- /dev/null +++ b/subworkflows/local/annotation.nf @@ -0,0 +1,93 @@ +/* + Run annotation tools +*/ + +include { PROKKA } from '../../modules/nf-core/prokka/main' +include { PRODIGAL } from '../../modules/nf-core/prodigal/main' +include { PYRODIGAL } from '../../modules/nf-core/pyrodigal/main' +include { BAKTA_BAKTADBDOWNLOAD } from '../../modules/nf-core/bakta/baktadbdownload/main' +include { BAKTA_BAKTA } from '../../modules/nf-core/bakta/bakta/main' +include { GUNZIP as GUNZIP_PRODIGAL_FNA } from '../../modules/nf-core/gunzip/main' +include { GUNZIP as GUNZIP_PRODIGAL_FAA } from '../../modules/nf-core/gunzip/main' +include { GUNZIP as GUNZIP_PRODIGAL_GBK } from '../../modules/nf-core/gunzip/main' +include { GUNZIP as GUNZIP_PYRODIGAL_FNA } from '../../modules/nf-core/gunzip/main' +include { GUNZIP as GUNZIP_PYRODIGAL_FAA } from '../../modules/nf-core/gunzip/main' +include { GUNZIP as GUNZIP_PYRODIGAL_GBK } from '../../modules/nf-core/gunzip/main' + +workflow ANNOTATION { + take: + fasta // tuple val(meta), path(contigs) + + main: + ch_versions = Channel.empty() + ch_multiqc_files = Channel.empty() + + if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) ) { // Need to use pyrodigal for antiSMASH because prodigal GBK annotation format is incompatible with antiSMASH. + + if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { + log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") + } + + PYRODIGAL ( fasta, "gbk" ) + GUNZIP_PYRODIGAL_FAA ( PYRODIGAL.out.faa ) + GUNZIP_PYRODIGAL_FNA ( PYRODIGAL.out.fna) + GUNZIP_PYRODIGAL_GBK ( PYRODIGAL.out.annotations ) + ch_versions = ch_versions.mix(PYRODIGAL.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FAA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_FNA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PYRODIGAL_GBK.out.versions) + ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip + ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip + ch_annotation_gbk = GUNZIP_PYRODIGAL_GBK.out.gunzip + + } else if ( params.annotation_tool == "prodigal" ) { + + PRODIGAL ( fasta, "gbk" ) + GUNZIP_PRODIGAL_FAA ( PRODIGAL.out.amino_acid_fasta ) + GUNZIP_PRODIGAL_FNA ( PRODIGAL.out.nucleotide_fasta) + GUNZIP_PRODIGAL_GBK ( PRODIGAL.out.gene_annotations ) + ch_versions = ch_versions.mix(PRODIGAL.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FAA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_FNA.out.versions) + ch_versions = ch_versions.mix(GUNZIP_PRODIGAL_GBK.out.versions) + ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip + ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip + ch_annotation_gbk = GUNZIP_PRODIGAL_GBK.out.gunzip + + } else if ( params.annotation_tool == "prokka" ) { + + PROKKA ( fasta, [], [] ) + ch_versions = ch_versions.mix(PROKKA.out.versions) + ch_multiqc_files = PROKKA.out.txt.collect{it[1]}.ifEmpty([]) + ch_annotation_faa = PROKKA.out.faa + ch_annotation_fna = PROKKA.out.fna + ch_annotation_gbk = PROKKA.out.gbk + + } else if ( params.annotation_tool == "bakta" ) { + + // BAKTA prepare download + if ( params.annotation_bakta_db_localpath ) { + ch_bakta_db = Channel + .fromPath( params.annotation_bakta_db_localpath ) + .first() + } else { + BAKTA_BAKTADBDOWNLOAD ( ) + ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions ) + ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db ) + } + + BAKTA_BAKTA ( fasta, ch_bakta_db, [], [] ) + ch_versions = ch_versions.mix(BAKTA_BAKTA.out.versions) + ch_multiqc_files = BAKTA_BAKTA.out.txt.collect{it[1]}.ifEmpty([]) + ch_annotation_faa = BAKTA_BAKTA.out.faa + ch_annotation_fna = BAKTA_BAKTA.out.fna + ch_annotation_gbk = BAKTA_BAKTA.out.gbff + } + + emit: + versions = ch_versions + multiqc_files = ch_multiqc_files + faa = ch_annotation_faa // [ [meta], path(faa) ] + fna = ch_annotation_fna // [ [meta], path(fna) ] + gbk = ch_annotation_gbk // [ [meta], path(gbk) ] +} diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index f56a1d67..49d536d6 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -22,9 +22,9 @@ include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_t workflow ARG { take: - contigs // tuple val(meta), path(contigs) + fastas // tuple val(meta), path(contigs) annotations - tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) + tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -45,7 +45,7 @@ workflow ARG { } if ( !params.arg_skip_amrfinderplus ) { - AMRFINDERPLUS_RUN ( contigs, ch_amrfinderplus_db ) + AMRFINDERPLUS_RUN ( fastas, ch_amrfinderplus_db ) ch_versions = ch_versions.mix( AMRFINDERPLUS_RUN.out.versions ) // Reporting @@ -59,20 +59,20 @@ workflow ARG { ch_fargene_classes = Channel.fromList( params.arg_fargene_hmmmodel.tokenize(',') ) - ch_fargene_input = contigs + ch_fargene_input = fastas .combine( ch_fargene_classes ) .map { - meta, contigs, hmm_class -> + meta, fastas, hmm_class -> def meta_new = meta.clone() meta_new['hmm_class'] = hmm_class - [ meta_new, contigs, hmm_class ] + [ meta_new, fastas, hmm_class ] } .multiMap { - contigs: [ it[0], it[1] ] + fastas: [ it[0], it[1] ] hmmclass: it[2] } - FARGENE ( ch_fargene_input.contigs, ch_fargene_input.hmmclass ) + FARGENE ( ch_fargene_input.fastas, ch_fargene_input.hmmclass ) ch_versions = ch_versions.mix( FARGENE.out.versions ) // Reporting @@ -102,7 +102,7 @@ workflow ARG { RGI_CARDANNOTATION ( rgi_database ) ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) - RGI_MAIN ( contigs, RGI_CARDANNOTATION.out.db, [] ) + RGI_MAIN ( fastas, RGI_CARDANNOTATION.out.db, [] ) ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) // Reporting @@ -149,7 +149,7 @@ workflow ARG { // ABRicate run if ( !params.arg_skip_abricate ) { - ABRICATE_RUN ( contigs ) + ABRICATE_RUN ( fastas ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) @@ -170,7 +170,7 @@ workflow ARG { // MERGE_TAXONOMY if ( params.run_taxa_classification ) { - ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() MERGE_TAXONOMY_HAMRONIZATION( HAMRONIZATION_SUMMARIZE.out.tsv, ch_mmseqs_taxonomy_list ) ch_versions = ch_versions.mix( MERGE_TAXONOMY_HAMRONIZATION.out.versions ) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 48266303..455e7719 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -18,11 +18,10 @@ include { MERGE_TAXONOMY_COMBGC } from '../../modules/local/m workflow BGC { take: - fna // tuple val(meta), path(PREPPED_INPUT.out.fna) - gff // tuple val(meta), path(.out.gff) - faa // tuple val(meta), path(.out.faa) - gbk // tuple val(meta), path(.out.gbk) - tsv // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) + fastas // tuple val(meta), path(PREPPED_INPUT.out.fna) + faas // tuple val(meta), path(.out.faa) + gbks // tuple val(meta), path(.out.gbk) + tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) main: ch_versions = Channel.empty() @@ -31,7 +30,7 @@ workflow BGC { // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution // to ensure annotation is executed! - ch_faa_for_bgc_hmmsearch = faa + ch_faa_for_bgc_hmmsearch = faas // ANTISMASH if ( !params.bgc_skip_antismash ) { @@ -71,35 +70,17 @@ workflow BGC { } - if ( params.annotation_tool == 'prodigal' || params.annotation_tool == "pyrodigal" ) { - - ch_antismash_input = fna.join(gff, by: 0) - .multiMap { - meta, fna, gff -> - fna: [ meta, fna ] - gff: [ gff ] - } - - ANTISMASH_ANTISMASHLITE ( ch_antismash_input.fna, ch_antismash_databases, ch_antismash_directory, ch_antismash_input.gff ) - - } else if ( params.annotation_tool == 'prokka' ) { - - ANTISMASH_ANTISMASHLITE ( gbk, ch_antismash_databases, ch_antismash_directory, [] ) - - } else if ( params.annotation_tool == 'bakta' ) { - - ANTISMASH_ANTISMASHLITE ( gbk, ch_antismash_databases, ch_antismash_directory, [] ) - - } + ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) ch_antismashresults_for_combgc = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir - .mix( ANTISMASH_ANTISMASHLITE.out.gbk_input ) - .groupTuple() - .map{ - meta, files -> - [meta, files.flatten()] - } + .mix( ANTISMASH_ANTISMASHLITE.out.gbk_input ) + .groupTuple() + .map{ + meta, files -> + [meta, files.flatten()] + } + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_antismashresults_for_combgc ) } @@ -116,16 +97,16 @@ workflow BGC { ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) } - DEEPBGC_PIPELINE ( fna, ch_deepbgc_database) + DEEPBGC_PIPELINE ( fastas, ch_deepbgc_database) ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) } // GECCO if ( !params.bgc_skip_gecco ) { - ch_gecco_input = fna.groupTuple() + ch_gecco_input = fastas.groupTuple() .multiMap { - fna: [ it[0], it[1], [] ] + fastas: [ it[0], it[1], [] ] } GECCO_RUN ( ch_gecco_input, [] ) @@ -180,7 +161,7 @@ workflow BGC { // MERGE_TAXONOMY if ( params.run_taxa_classification ) { - ch_mmseqs_taxonomy_list = tsv.map{ it[1] }.collect() + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index 3a324870..253ea704 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -44,11 +44,11 @@ workflow TAXA_CLASS { // Join together to ensure in sync ch_taxonomy_input_for_createtsv = MMSEQS_CREATEDB.out.db - .join(MMSEQS_TAXONOMY.out.db_taxonomy) - .multiMap { meta, db, db_taxonomy -> - db: [ meta,db ] - taxdb: [ meta, db_taxonomy ] - } + .join(MMSEQS_TAXONOMY.out.db_taxonomy) + .multiMap { meta, db, db_taxonomy -> + db: [ meta,db ] + taxdb: [ meta, db_taxonomy ] + } // MMSEQS_CREATETSV MMSEQS_CREATETSV ( ch_taxonomy_input_for_createtsv.taxdb, [[:],[]], ch_taxonomy_input_for_createtsv.db ) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 5d74b7c7..e2c26d1a 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -152,7 +152,7 @@ def validateInputParameters() { // 3. Give warning if not using container system assuming conda - if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run, check config if this is not expected!" } + if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 06274f5f..8a9a95d1 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -29,9 +29,10 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // -include { AMP } from '../subworkflows/local/amp' -include { ARG } from '../subworkflows/local/arg' -include { BGC } from '../subworkflows/local/bgc' +include { ANNOTATION } from '../subworkflows/local/annotation' +include { AMP } from '../subworkflows/local/amp' +include { ARG } from '../subworkflows/local/arg' +include { BGC } from '../subworkflows/local/bgc' include { TAXA_CLASS } from '../subworkflows/local/taxa_class' /* @@ -44,20 +45,7 @@ include { TAXA_CLASS } from '../subworkflows/local/taxa_class' // MODULE: Installed directly from nf-core/modules // include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { GUNZIP as GUNZIP_FASTA_PREP } from '../modules/nf-core/gunzip/main' -include { GUNZIP as GUNZIP_PRODIGAL_FNA } from '../modules/nf-core/gunzip/main' -include { GUNZIP as GUNZIP_PRODIGAL_FAA } from '../modules/nf-core/gunzip/main' -include { GUNZIP as GUNZIP_PRODIGAL_GFF } from '../modules/nf-core/gunzip/main' -include { GUNZIP as GUNZIP_PYRODIGAL_FNA } from '../modules/nf-core/gunzip/main' -include { GUNZIP as GUNZIP_PYRODIGAL_FAA } from '../modules/nf-core/gunzip/main' -include { GUNZIP as GUNZIP_PYRODIGAL_GFF } from '../modules/nf-core/gunzip/main' -include { PROKKA } from '../modules/nf-core/prokka/main' -include { PRODIGAL as PRODIGAL_GFF } from '../modules/nf-core/prodigal/main' -include { PRODIGAL as PRODIGAL_GBK } from '../modules/nf-core/prodigal/main' -include { PYRODIGAL as PYRODIGAL_GBK } from '../modules/nf-core/pyrodigal/main' -include { PYRODIGAL as PYRODIGAL_GFF } from '../modules/nf-core/pyrodigal/main' -include { BAKTA_BAKTADBDOWNLOAD } from '../modules/nf-core/bakta/baktadbdownload/main' -include { BAKTA_BAKTA } from '../modules/nf-core/bakta/bakta/main' +include { GUNZIP as GUNZIP_INPUT_PREP } from '../modules/nf-core/gunzip/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -78,21 +66,71 @@ workflow FUNCSCAN { ch_input = Channel.fromSamplesheet("input") // Some tools require uncompressed input - fasta_prep = ch_input - .branch { - compressed: it[1].toString().endsWith('.gz') - uncompressed: it[1] - } + ch_input_prep = ch_input + .map{ meta, fasta, faa, gbk -> [meta, [fasta, faa, gbk]] } + .transpose() + .branch { + compressed: it[1].toString().endsWith('.gz') + uncompressed: it[1] + } - GUNZIP_FASTA_PREP ( fasta_prep.compressed ) - ch_versions = ch_versions.mix( GUNZIP_FASTA_PREP.out.versions ) + GUNZIP_INPUT_PREP ( ch_input_prep.compressed ) + ch_versions = ch_versions.mix( GUNZIP_INPUT_PREP.out.versions ) // Merge all the already uncompressed and newly compressed FASTAs here into // a single input channel for downstream - ch_unzipped_fastas = GUNZIP_FASTA_PREP.out.gunzip - .mix( fasta_prep.uncompressed ) + ch_intermediate_input = GUNZIP_INPUT_PREP.out.gunzip + .mix( ch_input_prep.uncompressed ) + .groupTuple() + .map{ + meta, files -> + def fasta_found = files.find{it.toString().tokenize('.').last().matches('fasta|fas|fna|fa')} + def faa_found = files.find{it.toString().endsWith('.faa')} + def gbk_found = files.find{it.toString().tokenize('.').last().matches('gbk|gbff')} + def fasta = fasta_found != null ? fasta_found : [] + def faa = faa_found != null ? faa_found : [] + def gbk = gbk_found != null ? gbk_found : [] + + [meta, fasta, faa, gbk] + } + .branch { + meta, fasta, faa, gbk -> + preannotated: gbk != [] + fastas: true + } + + ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [ meta, fasta ] } + + /* + ANNOTATION + */ + + // Some tools require annotated FASTAs + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash ) ) ) { + ANNOTATION( ch_input_for_annotation ) + ch_versions = ch_versions.mix( ANNOTATION.out.versions ) + ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files ) + + ch_new_annotation = ch_input_for_annotation + .join( ANNOTATION.out.faa ) + .join( ANNOTATION.out.gbk ) + + } else { + ch_new_annotation = Channel.empty() + } + + // Mix back the preannotated samples with the newly annotated ones, + // but also have dedicated channel for subworkflows that should only use + // for long contigs + ch_prepped_input = ch_intermediate_input.preannotated + .mix( ch_new_annotation ) + .multiMap { + meta, fasta, faa, gbk -> + fastas: [meta, fasta] + faas: [meta, faa] + gbks: [meta, gbk] + } - ch_prepped_input = ch_unzipped_fastas /* TAXONOMIC CLASSIFICATION @@ -102,7 +140,7 @@ workflow FUNCSCAN { // This can be either on NT or AA level depending on annotation. // TODO: Only NT at the moment. AA tax. classification will be added only when its PR is merged. if ( params.run_taxa_classification ) { - TAXA_CLASS ( ch_prepped_input ) + TAXA_CLASS ( ch_prepped_input.fastas ) ch_versions = ch_versions.mix( TAXA_CLASS.out.versions ) ch_taxonomy_tsv = TAXA_CLASS.out.sample_taxonomy @@ -114,83 +152,6 @@ workflow FUNCSCAN { ch_taxonomy_tsv = Channel.empty() } - /* - ANNOTATION - */ - - // Some tools require annotated FASTAs - // For prodigal: run twice, once for gff and once for gbk generation, (for parity with PROKKA which produces both) - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash ) ) ) { - - if ( params.annotation_tool == "prodigal" ) { - PRODIGAL_GFF ( ch_prepped_input, "gff" ) - GUNZIP_PRODIGAL_FAA ( PRODIGAL_GFF.out.amino_acid_fasta ) - GUNZIP_PRODIGAL_FNA ( PRODIGAL_GFF.out.nucleotide_fasta ) - GUNZIP_PRODIGAL_GFF ( PRODIGAL_GFF.out.gene_annotations ) - ch_versions = ch_versions.mix( PRODIGAL_GFF.out.versions ) - ch_annotation_faa = GUNZIP_PRODIGAL_FAA.out.gunzip - ch_annotation_fna = GUNZIP_PRODIGAL_FNA.out.gunzip - ch_annotation_gff = GUNZIP_PRODIGAL_GFF.out.gunzip - ch_annotation_gbk = Channel.empty() // Prodigal GBK and GFF output are mutually exclusive - - if ( params.save_annotations == true ) { - PRODIGAL_GBK ( ch_prepped_input, "gbk" ) - ch_versions = ch_versions.mix( PRODIGAL_GBK.out.versions ) - ch_annotation_gbk = PRODIGAL_GBK.out.gene_annotations // Prodigal GBK output stays zipped because it is currently not used by any downstream subworkflow. - } - } else if ( params.annotation_tool == "pyrodigal" ) { - PYRODIGAL_GFF ( ch_prepped_input, "gff" ) - GUNZIP_PYRODIGAL_FAA ( PYRODIGAL_GFF.out.faa ) - GUNZIP_PYRODIGAL_FNA ( PYRODIGAL_GFF.out.fna ) - GUNZIP_PYRODIGAL_GFF ( PYRODIGAL_GFF.out.annotations ) - ch_versions = ch_versions.mix( PYRODIGAL_GFF.out.versions ) - ch_annotation_faa = GUNZIP_PYRODIGAL_FAA.out.gunzip - ch_annotation_fna = GUNZIP_PYRODIGAL_FNA.out.gunzip - ch_annotation_gff = GUNZIP_PYRODIGAL_GFF.out.gunzip - ch_annotation_gbk = Channel.empty() // Pyrodigal GBK and GFF output are mutually exclusive - - if ( params.save_annotations == true ) { - PYRODIGAL_GBK ( ch_prepped_input, "gbk" ) - ch_versions = ch_versions.mix( PYRODIGAL_GBK.out.versions ) - ch_annotation_gbk = PYRODIGAL_GBK.out.annotations // Pyrodigal GBK output stays zipped because it is currently not used by any downstream subworkflow. - } - } else if ( params.annotation_tool == "prokka" ) { - PROKKA ( ch_prepped_input, [], [] ) - ch_versions = ch_versions.mix( PROKKA.out.versions ) - ch_annotation_faa = PROKKA.out.faa - ch_annotation_fna = PROKKA.out.fna - ch_annotation_gff = PROKKA.out.gff - ch_annotation_gbk = PROKKA.out.gbk - } else if ( params.annotation_tool == "bakta" ) { - - // BAKTA prepare download - if ( params.annotation_bakta_db_localpath ) { - ch_bakta_db = Channel - .fromPath( params.annotation_bakta_db_localpath ) - .first() - } else { - BAKTA_BAKTADBDOWNLOAD ( ) - ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions ) - ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db ) - } - - BAKTA_BAKTA ( ch_prepped_input, ch_bakta_db, [], [] ) - ch_versions = ch_versions.mix( BAKTA_BAKTA.out.versions ) - ch_annotation_faa = BAKTA_BAKTA.out.faa - ch_annotation_fna = BAKTA_BAKTA.out.fna - ch_annotation_gff = BAKTA_BAKTA.out.gff - ch_annotation_gbk = BAKTA_BAKTA.out.gbff - } - - } else { - - ch_annotation_faa = Channel.empty() - ch_annotation_fna = Channel.empty() - ch_annotation_gff = Channel.empty() - ch_annotation_gbk = Channel.empty() - - } - /* SCREENING */ @@ -200,11 +161,11 @@ workflow FUNCSCAN { */ if ( params.run_amp_screening && !params.run_taxa_classification ) { AMP ( - ch_prepped_input, - ch_annotation_faa + ch_prepped_input.fastas, + ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, @@ -213,17 +174,17 @@ workflow FUNCSCAN { ch_versions = ch_versions.mix(AMP.out.versions) } else if ( params.run_amp_screening && params.run_taxa_classification ) { AMP ( - ch_prepped_input, - ch_annotation_faa + ch_prepped_input.fastas, + ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() } ) @@ -236,17 +197,17 @@ workflow FUNCSCAN { if ( params.run_arg_screening && !params.run_taxa_classification ) { if ( params.arg_skip_deeparg ) { ARG ( - ch_prepped_input, + ch_prepped_input.fastas, [], ch_taxonomy_tsv ) } else { ARG ( - ch_prepped_input, - ch_annotation_faa + ch_prepped_input.fastas, + ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -256,28 +217,28 @@ workflow FUNCSCAN { } else if ( params.run_arg_screening && params.run_taxa_classification ) { if ( params.arg_skip_deeparg ) { ARG ( - ch_prepped_input, + ch_prepped_input.fastas, [], ch_taxonomy_tsv .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() } ) } else { ARG ( - ch_prepped_input, - ch_annotation_faa + ch_prepped_input.fastas, + ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() } ) @@ -290,23 +251,17 @@ workflow FUNCSCAN { */ if ( params.run_bgc_screening && !params.run_taxa_classification ) { BGC ( - ch_prepped_input, - ch_annotation_gff + ch_prepped_input.fastas, + ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, - ch_annotation_faa + ch_prepped_input.gbks .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_annotation_gbk - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -314,29 +269,23 @@ workflow FUNCSCAN { ch_versions = ch_versions.mix( BGC.out.versions ) } else if ( params.run_bgc_screening && params.run_taxa_classification ) { BGC ( - ch_prepped_input, - ch_annotation_gff + ch_prepped_input.fastas, + ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, - ch_annotation_faa + ch_prepped_input.gbks .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") - !file.isEmpty() - }, - ch_annotation_gbk - .filter { - meta, file -> - if ( file.isEmpty() ) log.warn("Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv .filter { meta, file -> - if ( file.isEmpty() ) log.warn("Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() } ) @@ -386,9 +335,7 @@ workflow FUNCSCAN { ) ) - if( params.annotation_tool=='prokka' ) { - ch_multiqc_files = ch_multiqc_files.mix( PROKKA.out.txt.collect{it[1]}.ifEmpty([]) ) - } + ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]}.ifEmpty([]) ) MULTIQC ( ch_multiqc_files.collect(), From 12833087a0f7398f0aad3aadaecfc7ebcc1bd6d9 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 29 May 2024 13:39:46 +0200 Subject: [PATCH 156/341] Trying bumping MMSeqs database memory --- conf/test_taxonomy.config | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index 2e0cab02..919b7ac8 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -36,3 +36,9 @@ params { run_bgc_screening = true bgc_skip_deepbgc = true } + +process { + withName: MMSEQS_DATABASES { + memory = '12.GB' + } +} From 55ab7e8af01606c5ff41dde3032f43f2e2d72cc8 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 30 May 2024 08:40:04 +0200 Subject: [PATCH 157/341] Apply suggestions from code review Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- CHANGELOG.md | 2 +- conf/test_preannotated.config | 2 +- conf/test_preannotated_bgc.config | 2 +- docs/usage.md | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e06ea096..5f3e8e60 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,7 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) -- [#340](https://github.com/nf-core/funcscan/pull/340) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) +- [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) ### `Fixed` diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index 09ccb0cf..27e67209 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -5,7 +5,7 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test, --outdir + nextflow run nf-core/funcscan -profile test_preannotated, --outdir ---------------------------------------------------------------------------------------- */ diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config index e56d6519..47aa7504 100644 --- a/conf/test_preannotated_bgc.config +++ b/conf/test_preannotated_bgc.config @@ -5,7 +5,7 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test_bgc, --outdir + nextflow run nf-core/funcscan -profile test_preannotated_bgc, --outdir ---------------------------------------------------------------------------------------- */ diff --git a/docs/usage.md b/docs/usage.md index 565f315a..4640db88 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -114,7 +114,7 @@ antiSMASH has a minimum contig parameter, in which only contigs of a certain len When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon. :::warning -If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch > to Prodigal, or (for bacteria only!) Bakta. +If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch to Prodigal, or (for bacteria only!) Bakta. ::: ## Databases and reference files From 45d3df1560ed5cb992f2969ae0f7ce5adbb2b907 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 30 May 2024 08:40:26 +0200 Subject: [PATCH 158/341] Update workflows/funcscan.nf Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- workflows/funcscan.nf | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 8a9a95d1..1847c015 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -119,9 +119,7 @@ workflow FUNCSCAN { ch_new_annotation = Channel.empty() } - // Mix back the preannotated samples with the newly annotated ones, - // but also have dedicated channel for subworkflows that should only use - // for long contigs + // Mix back the preannotated samples with the newly annotated ones ch_prepped_input = ch_intermediate_input.preannotated .mix( ch_new_annotation ) .multiMap { From c46b53e3b3083e2f34e74d05f6b3954d7b5937a2 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 30 May 2024 08:41:14 +0200 Subject: [PATCH 159/341] Update test_taxonomy.config --- conf/test_taxonomy.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index 919b7ac8..69dc27cc 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.GB' + max_memory = '14.GB' max_time = '6.h' // Input data From 5e19b8b369a2ab6a61e941f3a49f722c8e08ee93 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 30 May 2024 08:41:26 +0200 Subject: [PATCH 160/341] Apply suggestions from code review --- conf/test_taxonomy.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index 69dc27cc..33506878 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -39,6 +39,6 @@ params { process { withName: MMSEQS_DATABASES { - memory = '12.GB' + memory = '14.GB' } } From a8c7452628be2f382f479be22e1f872a210794e3 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 3 Jun 2024 16:11:02 +0200 Subject: [PATCH 161/341] New strategy for BGC contig optimisation --- conf/modules.config | 25 ++++-- docs/output.md | 81 +++++++++++-------- modules.json | 6 +- .../nf-core/antismash/antismashlite/main.nf | 1 + modules/nf-core/gecco/run/main.nf | 6 +- .../nf-core/gecco/run/tests/main.nf.test.snap | 10 +-- modules/nf-core/seqkit/seq/environment.yml | 2 +- modules/nf-core/seqkit/seq/main.nf | 4 +- modules/nf-core/seqkit/seq/tests/main.nf.test | 4 - .../seqkit/seq/tests/main.nf.test.snap | 48 ++++++----- nextflow.config | 5 +- nextflow_schema.json | 43 ++++++---- workflows/funcscan.nf | 47 +++++++++-- 13 files changed, 182 insertions(+), 100 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 3694f0c8..19a09b2d 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -83,10 +83,23 @@ process { ] } + withName: SEQKIT_SEQ { + ext.prefix = { "${meta.id}_long" } + publishDir = [ + path: { "${params.outdir}/bgc/seqkit/" }, + mode: params.publish_dir_mode, + enabled: params.bgc_savefilteredcontigs, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.args = [ + "--min-len ${params.bgc_mincontiglength}" + ].join(' ').trim() + } + withName: PROKKA { ext.prefix = { "${meta.id}_prokka" } // to prevent pigz symlink problems of input files if already uncompressed during post-annotation gzipping publishDir = [ - path: { "${params.outdir}/annotation/prokka/" }, + path: { "${params.outdir}/annotation/prokka/${meta.category}/" }, mode: params.publish_dir_mode, enabled: params.save_annotations, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } @@ -122,7 +135,7 @@ process { withName: BAKTA_BAKTA { ext.prefix = { "${meta.id}_bakta" } // to prevent pigz symlink problems of input files if already uncompressed during post-annotation gzipping publishDir = [ - path: { "${params.outdir}/annotation/bakta/${meta.id}" }, + path: { "${params.outdir}/annotation/bakta/${meta.category}/" }, mode: params.publish_dir_mode, enabled: params.save_annotations, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } @@ -152,7 +165,7 @@ process { withName: PRODIGAL { publishDir = [ - path: { "${params.outdir}/annotation/prodigal/${meta.id}" }, + path: { "${params.outdir}/annotation/prodigal/${meta.category}/" }, mode: params.publish_dir_mode, enabled: params.save_annotations, pattern: "*.{faa,fna,gbk,faa.gz,faa.gz,fna.gz,gbk.gz}", @@ -169,7 +182,7 @@ process { withName: PYRODIGAL { ext.prefix = { "${meta.id}_pyrodigal" } // to prevent pigz symlink problems of input files if already uncompressed during post-annotation gzipping publishDir = [ - path: { "${params.outdir}/annotation/pyrodigal/${meta.id}" }, + path: { "${params.outdir}/annotation/pyrodigal/${meta.category}/" }, mode: params.publish_dir_mode, enabled: params.save_annotations, pattern: "*.{faa,fna,gbk,score}.gz", @@ -281,7 +294,7 @@ process { ext.args = params.arg_fargene_orffinder ? '--orf-finder' : '' } - withName:UNTAR_CARD { + withName: UNTAR_CARD { ext.prefix = "card_database" publishDir = [ @@ -295,7 +308,7 @@ process { } - withName:RGI_CARDANNOTATION { + withName: RGI_CARDANNOTATION { publishDir = [ [ path: { "${params.outdir}/databases/rgi" }, diff --git a/docs/output.md b/docs/output.md index 58de5553..fd211202 100644 --- a/docs/output.md +++ b/docs/output.md @@ -130,10 +130,11 @@ Output Summaries: Output files - `prodigal/` - - `/`: - - `*.fna`: nucleotide FASTA file of the input contig sequences - - `*.faa`: protein FASTA file of the translated CDS sequences - - `*.gbk`: annotation in GBK format, containing both sequences and annotations + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `/`: + - `*.fna`: nucleotide FASTA file of the input contig sequences + - `*.faa`: protein FASTA file of the translated CDS sequences + - `*.gbk`: annotation in GBK format, containing both sequences and annotations > Descriptions taken from the [Prodigal documentation](https://github.com/hyattpd/prodigal/wiki) @@ -147,10 +148,11 @@ Output Summaries: Output files - `pyrodigal/` - - `/`: - - `*.gbk`: annotation in GBK format, containing both sequences and annotations - - `*.fna`: nucleotide FASTA file of the annotated CDS sequences - - `*.faa`: protein FASTA file of the translated CDS sequences + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `/`: + - `*.gbk`: annotation in GBK format, containing both sequences and annotations + - `*.fna`: nucleotide FASTA file of the annotated CDS sequences + - `*.faa`: protein FASTA file of the translated CDS sequences > Descriptions taken from the [Pyrodigal documentation](https://pyrodigal.readthedocs.io/) @@ -164,19 +166,20 @@ Output Summaries: Output files - `prokka/` - - `/` - - `*.gff`: annotation in GFF3 format, containing both sequences and annotations - - `*.gbk`: standard Genbank file derived from the master .gff - - `*.fna`: nucleotide FASTA file of the input contig sequences - - `*.faa`: protein FASTA file of the translated CDS sequences - - `*.ffn`: nucleotide FASTA file of all the prediction transcripts (CDS, rRNA, tRNA, tmRNA, misc_RNA) - - `*.sqn`: an ASN1 format "Sequin" file for submission to Genbank - - `*.fsa`: nucleotide FASTA file of the input contig sequences, used by "tbl2asn" to create the .sqn file - - `*.tbl`: feature Table file, used by "tbl2asn" to create the .sqn file - - `*.err`: unacceptable annotations - the NCBI discrepancy report - - `*.log`: logging output that Prokka produced during its run - - `*.txt`: statistics relating to the annotated features found - - `*.tsv`: tab-separated file of all features + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `/` + - `*.gff`: annotation in GFF3 format, containing both sequences and annotations + - `*.gbk`: standard Genbank file derived from the master .gff + - `*.fna`: nucleotide FASTA file of the input contig sequences + - `*.faa`: protein FASTA file of the translated CDS sequences + - `*.ffn`: nucleotide FASTA file of all the prediction transcripts (CDS, rRNA, tRNA, tmRNA, misc_RNA) + - `*.sqn`: an ASN1 format "Sequin" file for submission to Genbank + - `*.fsa`: nucleotide FASTA file of the input contig sequences, used by "tbl2asn" to create the .sqn file + - `*.tbl`: feature Table file, used by "tbl2asn" to create the .sqn file + - `*.err`: unacceptable annotations - the NCBI discrepancy report + - `*.log`: logging output that Prokka produced during its run + - `*.txt`: statistics relating to the annotated features found + - `*.tsv`: tab-separated file of all features > Descriptions directly from the [Prokka documentation](https://github.com/tseemann/prokka#output-files) @@ -190,17 +193,18 @@ Output Summaries: Output files - `bakta/` - - `` - - `.gff3`: annotations & sequences in GFF3 format - - `.gbff`: annotations & sequences in (multi) GenBank format - - `.ffn`: feature nucleotide sequences as FASTA - - `.fna`: replicon/contig DNA sequences as FASTA - - `.embl`: annotations & sequences in (multi) EMBL format - - `.faa`: CDS/sORF amino acid sequences as FASTA - - `_hypothetical.faa`: further information on hypothetical protein CDS as simple human readble tab separated values - - `_hypothetical.tsv`: hypothetical protein CDS amino acid sequences as FASTA - - `.tsv`: annotations as simple human readble TSV - - `.txt`: summary in TXT format + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `` + - `.gff3`: annotations & sequences in GFF3 format + - `.gbff`: annotations & sequences in (multi) GenBank format + - `.ffn`: feature nucleotide sequences as FASTA + - `.fna`: replicon/contig DNA sequences as FASTA + - `.embl`: annotations & sequences in (multi) EMBL format + - `.faa`: CDS/sORF amino acid sequences as FASTA + - `_hypothetical.faa`: further information on hypothetical protein CDS as simple human readble tab separated values + - `_hypothetical.tsv`: hypothetical protein CDS amino acid sequences as FASTA + - `.tsv`: annotations as simple human readble TSV + - `.txt`: summary in TXT format > Descriptions taken from the [Bakta documentation](https://github.com/oschwengers/bakta#output). @@ -357,6 +361,19 @@ Output Summaries: [antiSMASH](#antismash), [deepBGC](#deepbgc), [GECCO](#gecco), [hmmsearch](#hmmsearch) +### Input contig QC + +
    +Output files + +- `qc/seqkit/` + - `_long.fasta`: FASTA file containing contigs equal or longer than the threshold set by `--contig_qc_lengththreshold` used in BGC subworkflow +
    + +[SeqKit](https://bioinf.shenwei.me/seqkit/) is a cross-platform and ultrafast toolkit for FASTA/Q file manipulation. + +Note that filtered FASTA is only used for BGC workflow for run-time optimisation and biological reasons. All contigs are otherwise screened in ARG/AMP workflows. + #### antiSMASH
    diff --git a/modules.json b/modules.json index d1171ecd..9518e146 100644 --- a/modules.json +++ b/modules.json @@ -37,7 +37,7 @@ }, "antismash/antismashlite": { "branch": "master", - "git_sha": "1c78323903f07d62bb57686914b567fb2018b1e4", + "git_sha": "39c00d0873ff072b2901d8ae1f36abe1522c90f2", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { @@ -82,7 +82,7 @@ }, "gecco/run": { "branch": "master", - "git_sha": "f6867fb2512d9a6c276af0c50d59fab6df46d7dd", + "git_sha": "f9707f9499a90a46208873d23440e22ac8ad5ebc", "installed_by": ["modules"] }, "gunzip": { @@ -182,7 +182,7 @@ }, "seqkit/seq": { "branch": "master", - "git_sha": "687ad41c14008d3d55cf7c2ffacebe6a057211a4", + "git_sha": "2be41ca2cc780eca4293d1b0dd3850b0b7ac40a3", "installed_by": ["modules"] }, "tabix/bgzip": { diff --git a/modules/nf-core/antismash/antismashlite/main.nf b/modules/nf-core/antismash/antismashlite/main.nf index b306e75d..422e7be0 100644 --- a/modules/nf-core/antismash/antismashlite/main.nf +++ b/modules/nf-core/antismash/antismashlite/main.nf @@ -57,6 +57,7 @@ process ANTISMASH_ANTISMASHLITE { $gff_flag \\ -c $task.cpus \\ --output-dir $prefix \\ + --output-basename $prefix \\ --genefinding-tool none \\ --logfile $prefix/${prefix}.log \\ --databases $databases \\ diff --git a/modules/nf-core/gecco/run/main.nf b/modules/nf-core/gecco/run/main.nf index 7b234899..04399d14 100644 --- a/modules/nf-core/gecco/run/main.nf +++ b/modules/nf-core/gecco/run/main.nf @@ -11,7 +11,6 @@ process GECCO_RUN { tuple val(meta), path(input), path(hmm) path model_dir - output: tuple val(meta), path("*.genes.tsv") , optional: true, emit: genes tuple val(meta), path("*.features.tsv") , emit: features @@ -39,6 +38,11 @@ process GECCO_RUN { $custom_model \\ $custom_hmm + for i in \$(find -name '${input.baseName}*' -type f); do + mv \$i \${i/${input.baseName}/${prefix}}; + done + + cat <<-END_VERSIONS > versions.yml "${task.process}": gecco: \$(echo \$(gecco --version) | cut -f 2 -d ' ' ) diff --git a/modules/nf-core/gecco/run/tests/main.nf.test.snap b/modules/nf-core/gecco/run/tests/main.nf.test.snap index 7dc14db1..aec1cd52 100644 --- a/modules/nf-core/gecco/run/tests/main.nf.test.snap +++ b/modules/nf-core/gecco/run/tests/main.nf.test.snap @@ -7,30 +7,30 @@ "id": "test", "single_end": false }, - "genome.genes.tsv:md5,2338b99d9b77200e9a071941ad8bb3ac" + "test.genes.tsv:md5,2338b99d9b77200e9a071941ad8bb3ac" ], [ { "id": "test", "single_end": false }, - "genome.features.tsv:md5,dcd929c60337b4835729d886897cdd36" + "test.features.tsv:md5,dcd929c60337b4835729d886897cdd36" ], [ { "id": "test", "single_end": false }, - "genome.clusters.tsv:md5,84a10da0afff6e2085d8296db69eb8b0" + "test.clusters.tsv:md5,84a10da0afff6e2085d8296db69eb8b0" ], "versions.yml:md5,3ade04da8c7c1f46cdf07ecb0334a777" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-03-22T22:07:39.306458166" + "timestamp": "2024-05-29T13:44:10.071851827" }, "gecco/run - candidatus_portiera_aleyrodidarum - genome_fasta - stub": { "content": [ diff --git a/modules/nf-core/seqkit/seq/environment.yml b/modules/nf-core/seqkit/seq/environment.yml index 9019d269..74e0dd76 100644 --- a/modules/nf-core/seqkit/seq/environment.yml +++ b/modules/nf-core/seqkit/seq/environment.yml @@ -6,4 +6,4 @@ channels: - bioconda - defaults dependencies: - - "bioconda::seqkit=2.6.1" + - "bioconda::seqkit=2.8.1" diff --git a/modules/nf-core/seqkit/seq/main.nf b/modules/nf-core/seqkit/seq/main.nf index 7fc742b3..d7d38fc8 100644 --- a/modules/nf-core/seqkit/seq/main.nf +++ b/modules/nf-core/seqkit/seq/main.nf @@ -5,8 +5,8 @@ process SEQKIT_SEQ { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/seqkit:2.6.1--h9ee0642_0': - 'biocontainers/seqkit:2.6.1--h9ee0642_0' }" + 'https://depot.galaxyproject.org/singularity/seqkit:2.8.1--h9ee0642_0': + 'biocontainers/seqkit:2.8.1--h9ee0642_0' }" input: tuple val(meta), path(fastx) diff --git a/modules/nf-core/seqkit/seq/tests/main.nf.test b/modules/nf-core/seqkit/seq/tests/main.nf.test index aa9c283e..3ed23945 100644 --- a/modules/nf-core/seqkit/seq/tests/main.nf.test +++ b/modules/nf-core/seqkit/seq/tests/main.nf.test @@ -26,7 +26,6 @@ nextflow_process { assertAll( { assert process.success }, { assert snapshot(process.out).match() }, - { assert snapshot(process.out.versions).match("versions") } ) } @@ -48,7 +47,6 @@ nextflow_process { assertAll( { assert process.success }, { assert snapshot(process.out).match() }, - { assert snapshot(process.out.versions).match("versions") } ) } @@ -70,7 +68,6 @@ nextflow_process { assertAll( { assert process.success }, { assert snapshot(process.out).match() }, - { assert snapshot(process.out.versions).match("versions") } ) } @@ -116,7 +113,6 @@ nextflow_process { assertAll( { assert process.success }, { assert snapshot(process.out).match() }, - { assert snapshot(process.out.versions).match("versions") } ) } diff --git a/modules/nf-core/seqkit/seq/tests/main.nf.test.snap b/modules/nf-core/seqkit/seq/tests/main.nf.test.snap index 91b4d17a..e6910966 100644 --- a/modules/nf-core/seqkit/seq/tests/main.nf.test.snap +++ b/modules/nf-core/seqkit/seq/tests/main.nf.test.snap @@ -11,7 +11,7 @@ ] ], "1": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ], "fastx": [ [ @@ -22,19 +22,15 @@ ] ], "versions": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ] } ], - "timestamp": "2023-12-18T10:34:00.37449" - }, - "versions": { - "content": [ - [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" - ] - ], - "timestamp": "2023-12-17T13:56:53.318962" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T08:52:18.220051903" }, "sarscov2-test_1_fastq_gz": { "content": [ @@ -48,7 +44,7 @@ ] ], "1": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ], "fastx": [ [ @@ -59,11 +55,15 @@ ] ], "versions": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ] } ], - "timestamp": "2023-12-18T10:33:53.528342" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T08:51:55.607826581" }, "sarscov2-genome_fasta": { "content": [ @@ -77,7 +77,7 @@ ] ], "1": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ], "fastx": [ [ @@ -88,11 +88,15 @@ ] ], "versions": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ] } ], - "timestamp": "2023-12-18T10:33:44.757686" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T08:51:27.717072933" }, "sarscov2-genome_fasta_gz": { "content": [ @@ -106,7 +110,7 @@ ] ], "1": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ], "fastx": [ [ @@ -117,10 +121,14 @@ ] ], "versions": [ - "versions.yml:md5,03e95c09e4faae889c3d516b2d4b9d7f" + "versions.yml:md5,34894c4efa5e10a923e78975a3d260dd" ] } ], - "timestamp": "2023-12-18T10:33:49.115171" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-08T08:51:37.917560104" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 6a0b16de..ace52f8c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -170,6 +170,9 @@ params { // BGC options run_bgc_screening = false + bgc_mincontiglength = 3000 + bgc_savefilteredcontigs = false + bgc_skip_antismash = false bgc_antismash_databases = null bgc_antismash_installationdirectory = null @@ -178,7 +181,7 @@ params { bgc_antismash_cbsubclusters = false bgc_antismash_smcogtrees = false bgc_antismash_ccmibig = false - bgc_antismash_contigminlength = 1000 + bgc_antismash_contigminlength = 3000 bgc_antismash_hmmdetectionstrictness = 'relaxed' bgc_antismash_taxon = 'bacteria' diff --git a/nextflow_schema.json b/nextflow_schema.json index 75b5830b..8271c8ae 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -373,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -394,7 +394,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 1e-6, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -642,7 +642,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0.0, + "default": 0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" @@ -671,7 +671,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1.0, + "default": -1, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -857,15 +857,13 @@ "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad", - "default": false + "fa_icon": "fas fa-ad" }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", - "default": false + "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." }, "arg_rgi_alignmenttool": { "type": "string", @@ -879,22 +877,19 @@ "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", - "fa_icon": "far fa-hand-scissors", - "default": false + "fa_icon": "far fa-hand-scissors" }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", - "fa_icon": "fas fa-hand-scissors", - "default": false + "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", - "fa_icon": "fas fa-angle-double-down", - "default": false + "fa_icon": "fas fa-angle-double-down" }, "arg_rgi_data": { "type": "string", @@ -992,7 +987,7 @@ }, "bgc_antismash_contigminlength": { "type": "integer", - "default": 1000, + "default": 3000, "description": "Minimum length a contig must have to be screened with antiSMASH.", "fa_icon": "fas fa-align-center", "help_text": "This specifies the minimum length that a contig must have for the contig to be screened by antiSMASH.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\nThis will only apply to samples that are screened with antiSMASH (i.e., those samples that have not been removed by `--bgc_antismash_sampleminlength`).\n\nYou may wish to increase this value compared to that of `--bgc_antismash_sampleminlength`, in cases where you wish to screen higher-quality (i.e., longer) contigs, or speed up runs by not screening lower quality/less informative contigs.\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--minlength`" @@ -1156,7 +1151,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 0.000000001, + "default": 1e-9, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { @@ -1521,5 +1516,19 @@ { "$ref": "#/definitions/generic_options" } - ] + ], + "properties": { + "bgc_mincontiglength": { + "type": "integer", + "default": 3000, + "fa_icon": "fas fa-ruler-horizontal", + "description": "Specify the minimum length of contigs that go into BGC screening.", + "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to be to synthesise a valid BGC, as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." + }, + "bgc_savefilteredcontigs": { + "type": "boolean", + "fa_icon": "fas fa-save", + "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." + } + } } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 1847c015..3e890f75 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -46,6 +46,7 @@ include { TAXA_CLASS } from '../subworkflows/local/taxa_class' // include { MULTIQC } from '../modules/nf-core/multiqc/main' include { GUNZIP as GUNZIP_INPUT_PREP } from '../modules/nf-core/gunzip/main' +include { SEQKIT_SEQ } from '../modules/nf-core/seqkit/seq/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -67,7 +68,7 @@ workflow FUNCSCAN { // Some tools require uncompressed input ch_input_prep = ch_input - .map{ meta, fasta, faa, gbk -> [meta, [fasta, faa, gbk]] } + .map{ meta, fasta, faa, gbk -> [meta + [category: 'all'], [fasta, faa, gbk]] } .transpose() .branch { compressed: it[1].toString().endsWith('.gz') @@ -99,7 +100,22 @@ workflow FUNCSCAN { fastas: true } - ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [ meta, fasta ] } + // Duplicate and filter the duplicated file for long contigs only for BGC + // This is to speed up BGC run and prevent 'no hits found' fails + if ( params.run_bgc_screening ){ + SEQKIT_SEQ ( ch_intermediate_input.fastas.map{meta, fasta, faa, gbk -> [ meta, fasta ]} ) + ch_input_for_annotation = ch_intermediate_input.fastas + .map { meta, fasta, protein, gbk -> [ meta, fasta ] } + .mix( SEQKIT_SEQ.out.fastx.map{ meta, fasta -> [ meta + [category: 'long'], fasta ] } ) + .filter { + meta, fasta -> + if ( fasta != [] && fasta.isEmpty() ) log.warn("[nf-core/funcscan] Sample ${meta.id} does not have contigs longer than ${params.bgc_mincontiglength} bp. Will not be screened for BGCs.") + !fasta.isEmpty() + } + ch_versions = ch_versions.mix( SEQKIT_SEQ.out.versions ) + } else { + ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [ meta, fasta ] } + } /* ANNOTATION @@ -122,6 +138,8 @@ workflow FUNCSCAN { // Mix back the preannotated samples with the newly annotated ones ch_prepped_input = ch_intermediate_input.preannotated .mix( ch_new_annotation ) + .filter { meta, fasta, faa, gbk -> meta.category != 'long' } + .dump(tag: 'ch_prepped_input') .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] @@ -129,6 +147,19 @@ workflow FUNCSCAN { gbks: [meta, gbk] } + if ( params.run_bgc_screening ){ + + ch_prepped_input_long = ch_intermediate_input.preannotated + .mix( ch_new_annotation ) + .filter { meta, fasta, faa, gbk -> meta.category == 'long'} + .dump(tag: 'ch_prepped_input_long') + .multiMap { + meta, fasta, faa, gbk -> + fastas: [meta, fasta] + faas: [meta, faa] + gbks: [meta, gbk] + } + } /* TAXONOMIC CLASSIFICATION @@ -249,14 +280,14 @@ workflow FUNCSCAN { */ if ( params.run_bgc_screening && !params.run_taxa_classification ) { BGC ( - ch_prepped_input.fastas, - ch_prepped_input.faas + ch_prepped_input_long.fastas, + ch_prepped_input_long.faas .filter { meta, file -> if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, - ch_prepped_input.gbks + ch_prepped_input_long.gbks .filter { meta, file -> if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") @@ -267,14 +298,14 @@ workflow FUNCSCAN { ch_versions = ch_versions.mix( BGC.out.versions ) } else if ( params.run_bgc_screening && params.run_taxa_classification ) { BGC ( - ch_prepped_input.fastas, - ch_prepped_input.faas + ch_prepped_input_long.fastas, + ch_prepped_input_long.faas .filter { meta, file -> if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, - ch_prepped_input.gbks + ch_prepped_input_long.gbks .filter { meta, file -> if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") From 5464506c078e0d2e5015ae2e35b295abcbb9c356 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 3 Jun 2024 16:13:33 +0200 Subject: [PATCH 162/341] Add changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 5f3e8e60..ba35ee3a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) +- [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only (by @jfy133, @darcy220606) ### `Fixed` From 62220fcf75a6ff76e389c92f2524c1d629452595 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 3 Jun 2024 16:28:58 +0200 Subject: [PATCH 163/341] Add filtered contig files output saving to test_taxonomy and improve output docs --- conf/test_taxonomy.config | 2 ++ docs/output.md | 6 ++++-- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index 33506878..a2ce6fdf 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -26,6 +26,7 @@ params { run_taxa_classification = true annotation_tool = 'pyrodigal' + save_annotations = true run_arg_screening = true arg_skip_deeparg = true @@ -34,6 +35,7 @@ params { run_amp_screening = true run_bgc_screening = true + bgc_savefilteredcontigs = true bgc_skip_deepbgc = true } diff --git a/docs/output.md b/docs/output.md index fd211202..5194d9f3 100644 --- a/docs/output.md +++ b/docs/output.md @@ -359,14 +359,16 @@ Output Summaries: ### BGC detection tools -[antiSMASH](#antismash), [deepBGC](#deepbgc), [GECCO](#gecco), [hmmsearch](#hmmsearch) +[antiSMASH](#antismash), [deepBGC](#deepbgc), [GECCO](#gecco), [hmmsearch](#hmmsearch). + +Note that the BGC tools are run on a set of annotations generated on only long contigs (3000 bp or longer) by default. These specific filtered FASTA files are under `bgc/seqkit/`, and annotations files are under `annotation//long/`, if the corresponding saving flags are specified (see [parameter docs](https://nf-co.re/funcscan/parameters)). However the same annotations _should_ also be annotation files in the sister `all/` directory. ### Input contig QC
    Output files -- `qc/seqkit/` +- `seqkit/` - `_long.fasta`: FASTA file containing contigs equal or longer than the threshold set by `--contig_qc_lengththreshold` used in BGC subworkflow
    From bfeabad982d3d10985bb2914666cd5eda3bd7c5a Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 3 Jun 2024 17:03:05 +0200 Subject: [PATCH 164/341] Remove dumps, reduce contig lengths to increase gecco hits --- conf/test_taxonomy.config | 2 ++ workflows/funcscan.nf | 2 -- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index a2ce6fdf..7d294cbb 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -35,8 +35,10 @@ params { run_amp_screening = true run_bgc_screening = true + bgc_mincontiglength = 1000 bgc_savefilteredcontigs = true bgc_skip_deepbgc = true + bgc_antismash_contigminlength = 1000 } process { diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 3e890f75..7dd7d98f 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -139,7 +139,6 @@ workflow FUNCSCAN { ch_prepped_input = ch_intermediate_input.preannotated .mix( ch_new_annotation ) .filter { meta, fasta, faa, gbk -> meta.category != 'long' } - .dump(tag: 'ch_prepped_input') .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] @@ -152,7 +151,6 @@ workflow FUNCSCAN { ch_prepped_input_long = ch_intermediate_input.preannotated .mix( ch_new_annotation ) .filter { meta, fasta, faa, gbk -> meta.category == 'long'} - .dump(tag: 'ch_prepped_input_long') .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] From 67500060200630a14bb2b5e17791947d4f787ec5 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 4 Jun 2024 11:57:17 +0200 Subject: [PATCH 165/341] add ampcombi2 and deprecate ampcombi --- CHANGELOG.md | 2 + bin/merge_taxonomy.py | 4 +- conf/base.config | 2 +- conf/modules.config | 69 ++++- docs/output.md | 19 +- docs/usage.md | 10 +- modules.json | 17 +- modules/nf-core/ampcombi/environment.yml | 6 +- modules/nf-core/ampcombi/main.nf | 69 +++-- modules/nf-core/ampcombi/meta.yml | 49 ++-- modules/nf-core/ampcombi/tests/main.nf.test | 73 ++++++ .../nf-core/ampcombi/tests/main.nf.test.snap | 228 ++++++++++++++++ modules/nf-core/ampcombi/tests/tags.yml | 2 + .../nf-core/ampcombi2/cluster/environment.yml | 9 + modules/nf-core/ampcombi2/cluster/main.nf | 48 ++++ modules/nf-core/ampcombi2/cluster/meta.yml | 48 ++++ .../ampcombi2/cluster/tests/main.nf.test | 65 +++++ .../ampcombi2/cluster/tests/main.nf.test.snap | 51 ++++ .../nf-core/ampcombi2/cluster/tests/tags.yml | 2 + .../ampcombi2/complete/environment.yml | 9 + modules/nf-core/ampcombi2/complete/main.nf | 44 ++++ modules/nf-core/ampcombi2/complete/meta.yml | 50 ++++ .../ampcombi2/complete/tests/main.nf.test | 56 ++++ .../complete/tests/main.nf.test.snap | 44 ++++ .../nf-core/ampcombi2/complete/tests/tags.yml | 2 + .../ampcombi2/parsetables/environment.yml | 9 + modules/nf-core/ampcombi2/parsetables/main.nf | 76 ++++++ .../nf-core/ampcombi2/parsetables/meta.yml | 107 ++++++++ .../ampcombi2/parsetables/tests/main.nf.test | 82 ++++++ .../parsetables/tests/main.nf.test.snap | 243 ++++++++++++++++++ .../parsetables/tests/nextflow.config | 21 ++ .../ampcombi2/parsetables/tests/tags.yml | 2 + nextflow.config | 21 +- nextflow_schema.json | 156 ++++++++++- subworkflows/local/amp.nf | 67 +++-- workflows/funcscan.nf | 6 +- 36 files changed, 1668 insertions(+), 100 deletions(-) create mode 100644 modules/nf-core/ampcombi/tests/main.nf.test create mode 100644 modules/nf-core/ampcombi/tests/main.nf.test.snap create mode 100644 modules/nf-core/ampcombi/tests/tags.yml create mode 100644 modules/nf-core/ampcombi2/cluster/environment.yml create mode 100644 modules/nf-core/ampcombi2/cluster/main.nf create mode 100644 modules/nf-core/ampcombi2/cluster/meta.yml create mode 100644 modules/nf-core/ampcombi2/cluster/tests/main.nf.test create mode 100644 modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap create mode 100644 modules/nf-core/ampcombi2/cluster/tests/tags.yml create mode 100644 modules/nf-core/ampcombi2/complete/environment.yml create mode 100644 modules/nf-core/ampcombi2/complete/main.nf create mode 100644 modules/nf-core/ampcombi2/complete/meta.yml create mode 100644 modules/nf-core/ampcombi2/complete/tests/main.nf.test create mode 100644 modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap create mode 100644 modules/nf-core/ampcombi2/complete/tests/tags.yml create mode 100644 modules/nf-core/ampcombi2/parsetables/environment.yml create mode 100644 modules/nf-core/ampcombi2/parsetables/main.nf create mode 100644 modules/nf-core/ampcombi2/parsetables/meta.yml create mode 100644 modules/nf-core/ampcombi2/parsetables/tests/main.nf.test create mode 100644 modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap create mode 100644 modules/nf-core/ampcombi2/parsetables/tests/nextflow.config create mode 100644 modules/nf-core/ampcombi2/parsetables/tests/tags.yml diff --git a/CHANGELOG.md b/CHANGELOG.md index 5f3e8e60..bc9a692a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) +- [#xxx](https://github.com/nf-core/funcscan/pull/xxx) Deprecated AMPCOMBI and exchanged it with full suit of AMPCOMBI2 submodules (by @darcy220606) ### `Fixed` @@ -42,6 +43,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | tabix/htslib | 1.11 | 1.19.1 | +| ampcombi | 0.1.7 | 0.2.2 | ### `Deprecated` diff --git a/bin/merge_taxonomy.py b/bin/merge_taxonomy.py index 14ea73a1..44eed31a 100755 --- a/bin/merge_taxonomy.py +++ b/bin/merge_taxonomy.py @@ -99,7 +99,9 @@ def ampcombi_taxa(args): taxa_df = pd.concat([taxa_df, df]) # filter the tool df - tool_df = pd.read_csv(ampcombi, sep=',') #current ampcombi version is comma sep. CHANGE WITH VERSION 0.2.0 + tool_df = pd.read_csv(ampcombi, sep='\t') + # remove the column with contig_id - duplicate #NOTE: will be fixed in AMPcombi v2.0.0 + tool_df = tool_df.drop('contig_id', axis=1) # make sure 1st and 2nd column have the same column labels tool_df.rename(columns={tool_df.columns[0]: 'sample_id'}, inplace=True) tool_df.rename(columns={tool_df.columns[1]: 'contig_id'}, inplace=True) diff --git a/conf/base.config b/conf/base.config index 32c67616..a5624914 100644 --- a/conf/base.config +++ b/conf/base.config @@ -204,7 +204,7 @@ process { cpus = 1 } - withName: AMPCOMBI { + withName: AMPCOMBI2_PARSETABLES { memory = { check_max( 8.GB * task.attempt, 'memory' ) } time = { check_max( 2.h * task.attempt, 'time' ) } } diff --git a/conf/modules.config b/conf/modules.config index 3694f0c8..adc340cb 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -349,6 +349,7 @@ process { } withName: AMPLIFY_PREDICT { + ext.prefix = { "${meta.id}.amplify" } publishDir = [ path: { "${params.outdir}/amp/amplify/${meta.id}/" }, mode: params.publish_dir_mode, @@ -363,10 +364,11 @@ process { mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - ext.prefix = { "${meta.id}_${meta.hmm_id}" } + ext.prefix = { "${meta.id}_${meta.hmm_id}.hmmer_hmmsearch" } } withName: MACREL_CONTIGS { + ext.prefix = { "${meta.id}.macrel" } publishDir = [ path: { "${params.outdir}/amp/macrel" }, mode: params.publish_dir_mode, @@ -525,20 +527,71 @@ process { ] } - withName: AMPCOMBI { - publishDir = [ - path: { "${params.outdir}/reports/ampcombi" }, + withName: AMPCOMBI2_PARSETABLES { + publishDir = [ + path: { "${params.outdir}/reports/ampcombi2/" }, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] // Have to use a custom `ext` due to deep nested quotes - ext.tooldict = '{"ampir":"ampir.tsv", "amplify":".tsv", "macrel":".prediction", "neubi":"neubi.fasta", "hmmer_hmmsearch":".txt"}' - ext.args = "--tooldict '${ext.tooldict}' --cutoff ${params.amp_ampcombi_cutoff}" + ext.args = [ + "--aminoacid_length ${params.amp_ampcombi_parsetables_aalength}", + "--db_evalue ${params.amp_ampcombi_parsetables_dbevalue}", + "--amp_cutoff ${params.amp_ampcombi_parsetables_cutoff}", + "--ampir_file ${params.amp_ampcombi_parsetables_ampir}", + "--amplify_file ${params.amp_ampcombi_parsetables_amplify}", + "--macrel_file ${params.amp_ampcombi_parsetables_macrel}", + "--hmmsearch_file ${params.amp_ampcombi_parsetables_hmmsearch}", + "--ampgram_file '.tsv' --amptransformer_file '.txt' --neubi_file '.fasta' --log TRUE", + "--hmm_evalue ${params.amp_ampcombi_parsetables_hmmevalue}", + "--window_size_stop_codon ${params.amp_ampcombi_parsetables_windowstopcodon}", + "--window_size_transporter ${params.amp_ampcombi_parsetables_windowtransport}", + params.amp_ampcombi_parsetables_removehitswostopcodons ? '--remove_stop_codons' : '' + ].join(' ').trim() + ext.prefix = { "${meta.id}" } + } + withName: AMPCOMBI2_COMPLETE { + publishDir = [ + path: { "${params.outdir}/reports/ampcombi2" }, + mode: params.publish_dir_mode, + saveAs: { filename -> + if (filename.equals('versions.yml')) { + return filename + } else { + return !params.run_taxa_classification ? filename : null + } + }, + ] + ext.args = "--log TRUE" + } + + withName: AMPCOMBI2_CLUSTER { + publishDir = [ + path: { "${params.outdir}/reports/ampcombi2" }, + mode: params.publish_dir_mode, + saveAs: { filename -> + if (filename.equals('versions.yml')) { + return filename + } else { + return !params.run_taxa_classification ? filename : null + } + }, + ] + ext.args = [ + "--cluster_cov_mode ${params.amp_ampcombi_cluster_covmode}", + "--cluster_mode ${params.amp_ampcombi_cluster_mode}", + "--cluster_coverage ${params.amp_ampcombi_cluster_coverage}", + "--cluster_seq_id ${params.amp_ampcombi_cluster_seqid}", + "--cluster_sensitivity ${params.amp_ampcombi_cluster_sensitivity}", + "--cluster_min_member ${params.amp_ampcombi_cluster_minmembers}", + "--log TRUE", + params.amp_ampcombi_cluster_removesingletons ? '--cluster_remove_singletons' : '' + ].join(' ').trim() } withName: MERGE_TAXONOMY_AMPCOMBI { publishDir = [ - path: { "${params.outdir}/reports/ampcombi" }, + path: { "${params.outdir}/reports/ampcombi2" }, mode: params.publish_dir_mode, saveAs: { _ -> null } // do not save the file ] @@ -546,7 +599,7 @@ process { withName: AMP_TABIX_BGZIP { publishDir = [ - path: { "${params.outdir}/reports/ampcombi" }, + path: { "${params.outdir}/reports/ampcombi2" }, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] diff --git a/docs/output.md b/docs/output.md index 58de5553..758dde38 100644 --- a/docs/output.md +++ b/docs/output.md @@ -97,7 +97,7 @@ Biosynthetic Gene Clusters (BGCs): Output Summaries: -- [AMPcombi](#ampcombi) – summary of antimicrobial peptide gene output from various detection tools. +- [AMPcombi](#ampcombi) – summary and report of antimicrobial peptide gene output from various detection tools. - [hAMRonization](#hamronization) – summary of antimicrobial resistance gene output from various detection tools. - [comBGC](#combgc) – summary of biosynthetic gene cluster output from various detection tools. - [MultiQC](#multiqc) – report of all software and versions used in the pipeline. @@ -430,10 +430,16 @@ Output Summaries: Output files - `ampcombi/` - - `ampcombi_complete_summary.tsv`: tab-separated table containing the concatenated results from the AMPcombi summary tables. This is the output given when the taxonomic classification is not activated (pipeline default). - - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. - - `ampcombi.log`: a log file generated by ampcombi - - `/*_ampcombi.csv`: summarised output in csv for each sample + - `Ampcombi_summary.tsv`: tab-separated table containing the concatenated and filtered results from each AMPcombi summary table. This is the output given when the taxonomic classification is not activated (pipeline default). + - `Ampcombi_parse_tables.log`:log file containing the run information from AMPcombi submodule `ampcombi2/parsetables`. + - `Ampcombi_complete.log`:log file containing the run information from AMPcombi submodule `ampcombi2/complete`. + - `Ampcombi_summary_cluster.tsv`: tab-separated table containing the clustered AMP hits. This is the output given when the taxonomic classification is not activated (pipeline default). + - `Ampcombi_summary_cluster_representative_seq.tsv`: tab-separated table containing the representative sequence of each cluster. This can be used in AMPcombi for constructing 3D structures using ColabFold. For more details on how to do this, please refer to [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). + - `Ampcombi_cluster.log`:log file containing the run information from AMPcombi submodule `ampcombi2/cluster`. + - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. This is the same output as `Ampcombi_summary_cluster.tsv` file but with taxonomic classification of the contig. + - `/contig_gbks`: contains all the contigsin gbk format that an AMP was found on using the custom parameters + - `/*_ampcombi.log`: a log file generated by ampcombi + - `/*_ampcombi.tsv`: summarised output in tsv format for each sample - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - `/*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample AMP summary table header descriptions @@ -477,10 +483,11 @@ Output Summaries: | `Reference` | Citation of the associated publication if available | | `Author` | Authors' names associated with the publication or who have uploaded the peptide | | `Title` | Publication title if available | +| `...` | |
    -[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (AMPIR, AMPLIFY, MACREL, and other non nf-core tools) into a single table and aligns the hits against a reference AMP database for functional and taxonomic classification. +[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (AMPIR, AMPLIFY, MACREL, and other non nf-core tools) into a single table and aligns the hits against a reference AMP database for functional and taxonomic classification. It assigns the physiochemical properties, e.g., hydrophobicity, molecular weight, etc using the [Biopython toolkit](https://github.com/biopython/biopython). Additionally, it clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). For further filtering for AMP with signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). #### hAMRonization diff --git a/docs/usage.md b/docs/usage.md index 4640db88..921c2043 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -101,7 +101,7 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline --taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' ``` -- an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)' and runs an aminoacid based alignment. +- an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. ```bash --taxa_classification_mmseqs_databases_id 'Kalamari' @@ -165,6 +165,14 @@ You should place all HMMs in a directory and supply them e.g. to AMP models: --amp_hmmsearch_models '////*.hmm' ``` +### ampcombi + +For ampcombi, nf-core/funcscan by default will download the day's version of [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [ampcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: + +```bash +--amp_ampcombi_db '/// +``` + ### AMRFinderPlus AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. diff --git a/modules.json b/modules.json index d1171ecd..a3bd3e7c 100644 --- a/modules.json +++ b/modules.json @@ -12,7 +12,22 @@ }, "ampcombi": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", + "installed_by": ["modules"] + }, + "ampcombi2/cluster": { + "branch": "master", + "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", + "installed_by": ["modules"] + }, + "ampcombi2/complete": { + "branch": "master", + "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", + "installed_by": ["modules"] + }, + "ampcombi2/parsetables": { + "branch": "master", + "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", "installed_by": ["modules"] }, "ampir": { diff --git a/modules/nf-core/ampcombi/environment.yml b/modules/nf-core/ampcombi/environment.yml index a388a034..0305a5f7 100644 --- a/modules/nf-core/ampcombi/environment.yml +++ b/modules/nf-core/ampcombi/environment.yml @@ -1,7 +1,11 @@ -name: ampcombi +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "ampcombi" channels: - conda-forge - bioconda - defaults dependencies: - bioconda::ampcombi=0.1.7 + - python=3.11 + - pandas=1.5.2 diff --git a/modules/nf-core/ampcombi/main.nf b/modules/nf-core/ampcombi/main.nf index 467afcfe..1cbc9ba3 100644 --- a/modules/nf-core/ampcombi/main.nf +++ b/modules/nf-core/ampcombi/main.nf @@ -1,3 +1,14 @@ +def deprecation_message = """ +WARNING: This module has been deprecated. + +Reason: +This module is no longer recommended for use to parse results from antimicrobial tools. +It is recommended to use ampcombi v.0.2.2 submodules instead: +- nf-core/modules/ampcombi2/parse_tables +- nf-core/modules/ampcombi2/complete +- nf-core/modules/ampcombi2/cluster + +""" process AMPCOMBI { tag "$meta.id" label 'process_medium' @@ -10,39 +21,63 @@ process AMPCOMBI { input: tuple val(meta), path(amp_input) path(faa_input) - path( opt_amp_db ) + path(opt_amp_db) output: - tuple val(meta), path("${meta.id}*") , emit: sample_dir - tuple val(meta), path("${meta.id}/*diamond_matches.txt") , emit: txt - tuple val(meta), path("${meta.id}/*ampcombi.csv") , emit: csv - tuple val(meta), path("${meta.id}/*amp.faa") , emit: faa - tuple val(meta), path("AMPcombi_summary.csv") , optional:true, emit: summary_csv - tuple val(meta), path("AMPcombi_summary.html") , optional:true, emit: summary_html - tuple val(meta), path("*.log") , optional:true, emit: log - tuple val(meta), path("*/amp_ref_database") , optional:true, emit: results_db - tuple val(meta), path("*/amp_ref_database/*.dmnd") , optional:true, emit: results_db_dmnd - tuple val(meta), path("*/amp_ref_database/*.clean.fasta") , optional:true, emit: results_db_fasta - tuple val(meta), path("*/amp_ref_database/*.tsv") , optional:true, emit: results_db_tsv - path "versions.yml" , emit: versions + tuple val(meta), path("${meta.id}/") , emit: sample_dir + tuple val(meta), path("${meta.id}/*diamond_matches.txt"), emit: txt + tuple val(meta), path("${meta.id}/*ampcombi.csv") , emit: csv + tuple val(meta), path("${meta.id}/*amp.faa") , emit: faa + tuple val(meta), path("AMPcombi_summary.csv") , optional:true, emit: summary_csv + tuple val(meta), path("AMPcombi_summary.html") , optional:true, emit: summary_html + tuple val(meta), path("*.log") , optional:true, emit: log + tuple val(meta), path("amp_ref_database/") , optional:true, emit: results_db + tuple val(meta), path("amp_ref_database/*.dmnd") , optional:true, emit: results_db_dmnd + tuple val(meta), path("amp_ref_database/*.clean.fasta") , optional:true, emit: results_db_fasta + tuple val(meta), path("amp_ref_database/*.tsv") , optional:true, emit: results_db_tsv + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: + assert true: deprecation_message def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" def db = opt_amp_db? "--amp_database $opt_amp_db": "" - def faa = faa_input.isDirectory() ? "--faa ${faa_input}/" : "--faa ${faa_input}" """ ampcombi \\ - $args \\ --path_list '${amp_input.collect{"$it"}.join("' '")}' \\ --sample_list ${prefix} \\ + ${db} \\ + --faa ${faa_input} \\ + $args \\ --log True \\ --threads ${task.cpus} \\ - ${db} \\ - ${faa} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def db = opt_amp_db? "--amp_database $opt_amp_db": "" + + """ + mkdir -p ${prefix} + touch ${prefix}/*diamond_matches.txt + touch ${prefix}/*ampcombi.csv + touch ${prefix}/*amp.faa + touch AMPcombi_summary.csv + touch AMPcombi_summary.html + touch *.log + + mkdir -p amp_ref_database + touch amp_ref_database/*.dmnd + touch amp_ref_database/*.clean.fasta + touch amp_ref_database/*.tsv cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/ampcombi/meta.yml b/modules/nf-core/ampcombi/meta.yml index 47795117..be104d17 100644 --- a/modules/nf-core/ampcombi/meta.yml +++ b/modules/nf-core/ampcombi/meta.yml @@ -1,4 +1,6 @@ -name: ampcombi +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "ampcombi" description: A tool to parse and summarise results from antimicrobial peptides tools and present functional classification. keywords: - antimicrobial peptides @@ -18,7 +20,7 @@ tools: homepage: "https://github.com/Darcy220606/AMPcombi" documentation: "https://github.com/Darcy220606/AMPcombi" tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" - licence: "['MIT']" + licence: ["MIT"] input: - meta: type: map @@ -26,13 +28,14 @@ input: Groovy Map containing sample information e.g. [ id:'test', single_end:false ] - amp_input: - type: folder or filelist + type: list description: The path to the directory containing the results for the AMP tools for each sample processed or a list of files corresponding to each file generated by AMP tools. + pattern: "[*amptool.tsv, *amptool.tsv]" - faa_input: - type: folder or file - description: The path to the folder or file corresponding to the respective protein fasta files with '.faa' extension. Filenames have to contain the corresponding sample-name, i.e. sample_1.faa - pattern: "*/" - - amp_database: + type: file + description: The path to the file corresponding to the respective protein fasta files with '.faa' extension. File names have to contain the corresponding sample name, i.e. sample_1.faa + pattern: "*.faa" + - opt_amp_db: type: directory description: The path to the folder containing the fasta and tsv database files. pattern: "*/" @@ -46,6 +49,10 @@ output: type: file description: File containing software versions pattern: "versions.yml" + - sample_dir: + type: directory + description: The output directory that contains the summary output and related alignment files for one sample. + pattern: "/*" - txt: type: file description: An alignment file containing the results from the DIAMOND alignment step done on all AMP hits. @@ -58,38 +65,34 @@ output: type: file description: A fasta file containing the amino acid sequences of all predicted AMP hits. pattern: "/*/*_amp.faa" + - summary_csv: + type: file + description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. + pattern: "AMPcombi_summary.csv" + - summary_html: + type: file + description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. + pattern: "AMPcombi_summary.html" - log: type: file description: A log file that captures the standard output ina log file. Can be activated by `--log`. pattern: "*.log" - - sample_dir: - type: directory - description: The output directory that contains the summary output and related alignment files for one sample. - pattern: "/*" - results_db: type: directory description: If the AMP reference database is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder. pattern: "/amp_ref_database" + - results_db_dmnd: + type: file + description: AMP reference database converted to DIAMOND database format. + pattern: "/amp_ref_database/*.dmnd" - results_db_fasta: type: file description: AMP reference database fasta file, cleaned of diamond-uncompatible characters. pattern: "/amp_ref_database/*.clean.fasta" - - results_db_dmd: - type: file - description: AMP reference database converted to DIAMOND database format. - pattern: "/amp_ref_database/*.dmnd" - results_db_tsv: type: file description: AMP reference database in tsv-format with two columns containing header and sequence. pattern: "/amp_ref_database/*.tsv" - - summary_csv: - type: file - description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. - pattern: "AMPcombi_summary.html" - - summary_html: - type: file - description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. - pattern: "AMPcombi_summary.html" authors: - "@darcy220606" - "@louperelo" diff --git a/modules/nf-core/ampcombi/tests/main.nf.test b/modules/nf-core/ampcombi/tests/main.nf.test new file mode 100644 index 00000000..c2642193 --- /dev/null +++ b/modules/nf-core/ampcombi/tests/main.nf.test @@ -0,0 +1,73 @@ +nextflow_process { + + name "Test Process AMPCOMBI" + script "../main.nf" + process "AMPCOMBI" + tag "modules" + tag "modules_nfcore" + tag "antimicrobial peptides" + tag "ampcombi" + + test("ampcombi - metagenome") { + when { + process { + """ + amp_input = [ + [id:'sample_1'], + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/amplify/sample_1/sample_1_amplify.tsv', checkIfExists: true) + ] + ] + faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa/sample_1.faa', checkIfExists: true) + + input[0] = amp_input + input[1] = faa_input + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.sample_dir.collect { file(it[1]).getName() } + + process.out.txt.collect { file(it[1]).readLines()[0] } + + process.out.csv.collect { file(it[1]).readLines()[0] } + + process.out.faa.collect { file(it[1]).readLines()[0] } + + process.out.log.collect { file(it[1]).readLines().contains("ampir") } + + process.out.summary_csv.collect { file(it[1]).readLines().contains("Structure_Description") } + + process.out.versions ).match() } + ) + } + } + + test("ampcombi - metagenome - stub") { + options "-stub" + when { + process { + """ + amp_input = [ + [id:'sample_1'], + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/amplify/sample_1/sample_1_amplify.tsv', checkIfExists: true) + ] + ] + faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa/sample_1.faa', checkIfExists: true) + + input[0] = amp_input + input[1] = faa_input + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/ampcombi/tests/main.nf.test.snap b/modules/nf-core/ampcombi/tests/main.nf.test.snap new file mode 100644 index 00000000..4a65913c --- /dev/null +++ b/modules/nf-core/ampcombi/tests/main.nf.test.snap @@ -0,0 +1,228 @@ +{ + "ampcombi - metagenome - stub": { + "content": [ + { + "0": [ + [ + { + "id": "sample_1" + }, + [ + "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", + "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e", + "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "1": [ + [ + { + "id": "sample_1" + }, + "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + [ + { + "id": "sample_1" + }, + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" + ], + "2": [ + [ + { + "id": "sample_1" + }, + "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "sample_1" + }, + "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "sample_1" + }, + "AMPcombi_summary.csv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "sample_1" + }, + "AMPcombi_summary.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "sample_1" + }, + "*.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "sample_1" + }, + [ + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "8": [ + [ + { + "id": "sample_1" + }, + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "sample_1" + }, + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "csv": [ + [ + { + "id": "sample_1" + }, + "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "faa": [ + [ + { + "id": "sample_1" + }, + "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "log": [ + [ + { + "id": "sample_1" + }, + "*.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "results_db": [ + [ + { + "id": "sample_1" + }, + [ + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "results_db_dmnd": [ + [ + { + "id": "sample_1" + }, + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "results_db_fasta": [ + [ + { + "id": "sample_1" + }, + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "results_db_tsv": [ + [ + { + "id": "sample_1" + }, + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "sample_dir": [ + [ + { + "id": "sample_1" + }, + [ + "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", + "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e", + "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "summary_csv": [ + [ + { + "id": "sample_1" + }, + "AMPcombi_summary.csv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "summary_html": [ + [ + { + "id": "sample_1" + }, + "AMPcombi_summary.html:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "txt": [ + [ + { + "id": "sample_1" + }, + "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-23T21:10:33.296542147" + }, + "ampcombi - metagenome": { + "content": [ + [ + "sample_1", + "contig_id\ttarget_id\tpident\tevalue\tnident\tfull_qseq\tfull_sseq\tqseq\tsseq\tqcovhsp\tscovhsp", + "name,contig_id,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title", + ">NODE_737435_length_269_cov_0.887850_1", + false, + "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-24T11:13:53.578923548" + } +} \ No newline at end of file diff --git a/modules/nf-core/ampcombi/tests/tags.yml b/modules/nf-core/ampcombi/tests/tags.yml new file mode 100644 index 00000000..28fbd55c --- /dev/null +++ b/modules/nf-core/ampcombi/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi: + - "modules/nf-core/ampcombi/**" diff --git a/modules/nf-core/ampcombi2/cluster/environment.yml b/modules/nf-core/ampcombi2/cluster/environment.yml new file mode 100644 index 00000000..aa5e5fe4 --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/environment.yml @@ -0,0 +1,9 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "ampcombi2_cluster" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::ampcombi=0.2.2" diff --git a/modules/nf-core/ampcombi2/cluster/main.nf b/modules/nf-core/ampcombi2/cluster/main.nf new file mode 100644 index 00000000..90495dba --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/main.nf @@ -0,0 +1,48 @@ +process AMPCOMBI2_CLUSTER { + tag 'ampcombi2' + label 'process_medium' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': + 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + + input: + path(summary_file) + + output: + path("Ampcombi_summary_cluster.tsv") , emit: cluster_tsv + path("Ampcombi_summary_cluster_representative_seq.tsv"), emit: rep_cluster_tsv + path("Ampcombi_cluster.log") , emit: log, optional:true + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + """ + ampcombi cluster \\ + --ampcombi_summary ${summary_file} \\ + $args \\ + --threads ${task.cpus} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + """ + touch Ampcombi_summary_cluster.tsv + touch Ampcombi_summary_cluster_representative_seq.tsv + touch Ampcombi_cluster.log + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/ampcombi2/cluster/meta.yml b/modules/nf-core/ampcombi2/cluster/meta.yml new file mode 100644 index 00000000..60949dc3 --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/meta.yml @@ -0,0 +1,48 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "ampcombi2_cluster" +description: A submodule that clusters the merged AMP hits generated from ampcombi2/parsetables and ampcombi2/complete using MMseqs2 cluster. +keywords: + - antimicrobial peptides + - amps + - parsing + - reporting + - align + - clustering + - mmseqs2 +tools: + - ampcombi2/cluster: + description: "A tool for clustering all AMP hits found across many samples and supporting many AMP prediction tools." + homepage: "https://github.com/Darcy220606/AMPcombi" + documentation: "https://github.com/Darcy220606/AMPcombi" + tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" + licence: ["MIT"] + +input: + - summary_file: + type: file + description: A file corresponding to the Ampcombi_summary.tsv that is generated by running 'ampcombi complete'. It is a file containing all the merged AMP results from all samples and all tools. + pattern: "*.tsv" + +output: + - cluster_tsv: + type: file + description: A file containing all the results from the merged input table 'Ampcombi_summary.tsv', but also including the cluster id number. The clustering is done using MMseqs2 cluster. + pattern: "*.tsv" + - rep_cluster_tsv: + type: file + description: A file containing the representative sequences of the clusters estimated by the tool. The clustering is done using MMseqs2 cluster. + pattern: "*.tsv" + - log: + type: file + description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. + pattern: "*.log" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + +authors: + - "@darcy220606" +maintainers: + - "@darcy220606" diff --git a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test new file mode 100644 index 00000000..49bee6cf --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test @@ -0,0 +1,65 @@ +nextflow_process { + + name "Test Process AMPCOMBI2_CLUSTER" + script "../main.nf" + process "AMPCOMBI2_CLUSTER" + + tag "modules" + tag "modules_nfcore" + tag "ampcombi2" + tag "ampcombi2/cluster" + tag "ampcombi2/complete" + + setup { + run("AMPCOMBI2_COMPLETE") { + script "../../../ampcombi2/complete/main.nf" + process { + """ + input[0] = + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) + ] + """ + } + } + } + + test("ampcombi2_cluster - metagenome") { + when { + process { + """ + input[0] = AMPCOMBI2_COMPLETE.out.tsv + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.cluster_tsv[0]).readLines()[0].contains("Linear/Cyclic/Branched"), + file(process.out.rep_cluster_tsv[0]).readLines()[0].contains("total_cluster_members"), + process.out.versions).match() } + ) + } + } + + test("ampcombi2_cluster - metagenome - stub") { + options "-stub" + when { + process { + """ + input[0] = AMPCOMBI2_COMPLETE.out.tsv + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap new file mode 100644 index 00000000..f4123c76 --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/tests/main.nf.test.snap @@ -0,0 +1,51 @@ +{ + "ampcombi2_cluster - metagenome": { + "content": [ + true, + true, + [ + "versions.yml:md5,4e9aa3812bfee6ec22a1b6ccb62de2ca" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-24T12:11:40.928513749" + }, + "ampcombi2_cluster - metagenome - stub": { + "content": [ + { + "0": [ + "Ampcombi_summary_cluster.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "1": [ + "Ampcombi_summary_cluster_representative_seq.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "2": [ + "Ampcombi_cluster.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "3": [ + "versions.yml:md5,4e9aa3812bfee6ec22a1b6ccb62de2ca" + ], + "cluster_tsv": [ + "Ampcombi_summary_cluster.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "log": [ + "Ampcombi_cluster.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "rep_cluster_tsv": [ + "Ampcombi_summary_cluster_representative_seq.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "versions": [ + "versions.yml:md5,4e9aa3812bfee6ec22a1b6ccb62de2ca" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-24T12:12:08.780718892" + } +} \ No newline at end of file diff --git a/modules/nf-core/ampcombi2/cluster/tests/tags.yml b/modules/nf-core/ampcombi2/cluster/tests/tags.yml new file mode 100644 index 00000000..783f4d52 --- /dev/null +++ b/modules/nf-core/ampcombi2/cluster/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi2/cluster: + - "modules/nf-core/ampcombi2/cluster/**" diff --git a/modules/nf-core/ampcombi2/complete/environment.yml b/modules/nf-core/ampcombi2/complete/environment.yml new file mode 100644 index 00000000..fa640b77 --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/environment.yml @@ -0,0 +1,9 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "ampcombi2_complete" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::ampcombi=0.2.2" diff --git a/modules/nf-core/ampcombi2/complete/main.nf b/modules/nf-core/ampcombi2/complete/main.nf new file mode 100644 index 00000000..0e4d5d53 --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/main.nf @@ -0,0 +1,44 @@ +process AMPCOMBI2_COMPLETE { + tag "ampcombi2" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': + 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + + input: + path(summaries) + + output: + path("Ampcombi_summary.tsv") , emit: tsv + path("Ampcombi_complete.log"), emit: log, optional:true + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + """ + ampcombi complete \\ + --summaries_files '${summaries.collect{"$it"}.join("' '")}' \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + """ + touch Ampcombi_summary.tsv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/ampcombi2/complete/meta.yml b/modules/nf-core/ampcombi2/complete/meta.yml new file mode 100644 index 00000000..e9ae632c --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/meta.yml @@ -0,0 +1,50 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "ampcombi2_complete" +description: A submodule that merges all output summary tables from ampcombi/parsetables in one summary file. +keywords: + - antimicrobial peptides + - amps + - parsing + - reporting + - align + - macrel + - amplify + - hmmsearch + - neubi + - ampir + - ampgram + - amptransformer + - DRAMP +tools: + - ampcombi2/complete: + description: "This merges the per sample AMPcombi summaries generated by running 'ampcombi2/parsetables'." + homepage: "https://github.com/Darcy220606/AMPcombi" + documentation: "https://github.com/Darcy220606/AMPcombi" + tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" + licence: ["MIT"] + +input: + - summaries: + type: list + description: The path to the list of files corresponding to each sample as generated by ampcombi2/parsetables. + pattern: "[*_ampcombi.tsv, *_ampcombi.tsv]" + +output: + - tsv: + type: file + description: A file containing the complete AMPcombi summaries from all processed samples. + pattern: "*.tsv" + - log: + type: file + description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. + pattern: "*.log" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + +authors: + - "@darcy220606" +maintainers: + - "@darcy220606" diff --git a/modules/nf-core/ampcombi2/complete/tests/main.nf.test b/modules/nf-core/ampcombi2/complete/tests/main.nf.test new file mode 100644 index 00000000..176d975f --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/tests/main.nf.test @@ -0,0 +1,56 @@ +nextflow_process { + + name "Test Process AMPCOMBI2_COMPLETE" + script "../main.nf" + process "AMPCOMBI2_COMPLETE" + + tag "modules" + tag "modules_nfcore" + tag "ampcombi2" + tag "ampcombi2/complete" + + test("ampcombi2_complete - contigs") { + when { + process { + """ + input[0] = + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot( + file(process.out.tsv[0]).readLines()[0].contains("ampir"), + process.out.versions).match() } + ) + } + } + + test("ampcombi2_complete - contigs - stub") { + options "-stub" + when { + process { + """ + input[0] = + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_1_ampcombi.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/ampcombi2/sample_2_ampcombi.tsv', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap b/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap new file mode 100644 index 00000000..cd8fa18f --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/tests/main.nf.test.snap @@ -0,0 +1,44 @@ +{ + "ampcombi2_complete - contigs - stub": { + "content": [ + { + "0": [ + "Ampcombi_summary.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "1": [ + + ], + "2": [ + "versions.yml:md5,0aa35e86761a6c160482b8b8dbfc5440" + ], + "log": [ + + ], + "tsv": [ + "Ampcombi_summary.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "versions": [ + "versions.yml:md5,0aa35e86761a6c160482b8b8dbfc5440" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-29T11:55:16.030399422" + }, + "ampcombi2_complete - contigs": { + "content": [ + true, + [ + "versions.yml:md5,0aa35e86761a6c160482b8b8dbfc5440" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-29T11:54:54.334224301" + } +} \ No newline at end of file diff --git a/modules/nf-core/ampcombi2/complete/tests/tags.yml b/modules/nf-core/ampcombi2/complete/tests/tags.yml new file mode 100644 index 00000000..f8ac5fee --- /dev/null +++ b/modules/nf-core/ampcombi2/complete/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi2/complete: + - "modules/nf-core/ampcombi2/complete/**" diff --git a/modules/nf-core/ampcombi2/parsetables/environment.yml b/modules/nf-core/ampcombi2/parsetables/environment.yml new file mode 100644 index 00000000..7a4b37ab --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/environment.yml @@ -0,0 +1,9 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "ampcombi2_parsetables" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::ampcombi=0.2.2" diff --git a/modules/nf-core/ampcombi2/parsetables/main.nf b/modules/nf-core/ampcombi2/parsetables/main.nf new file mode 100644 index 00000000..d779440b --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/main.nf @@ -0,0 +1,76 @@ +process AMPCOMBI2_PARSETABLES { + tag "$meta.id" + label 'process_medium' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': + 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" + + input: + tuple val(meta), path(amp_input) + path(faa_input) + path(gbk_input) + path(opt_amp_db) + + output: + tuple val(meta), path("${meta.id}/") , emit: sample_dir + tuple val(meta), path("${meta.id}/contig_gbks/") , emit: contig_gbks + tuple val(meta), path("${meta.id}/${meta.id}_diamond_matches.txt"), emit: txt + tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.tsv") , emit: tsv + tuple val(meta), path("${meta.id}/${meta.id}_amp.faa") , emit: faa + tuple val(meta), path("${meta.id}/${meta.id}_ampcombi.log") , emit: sample_log, optional:true + tuple val(meta), path("Ampcombi_parse_tables.log") , emit: full_log, optional:true + tuple val(meta), path("amp_ref_database/") , emit: results_db, optional:true + tuple val(meta), path("amp_ref_database/*.dmnd") , emit: results_db_dmnd, optional:true + tuple val(meta), path("amp_ref_database/*.clean.fasta") , emit: results_db_fasta, optional:true + tuple val(meta), path("amp_ref_database/*.tsv") , emit: results_db_tsv, optional:true + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def db = opt_amp_db? "--amp_database $opt_amp_db": "" + """ + ampcombi parse_tables \\ + --path_list '${amp_input.collect{"$it"}.join("' '")}' \\ + --faa ${faa_input} \\ + --gbk ${gbk_input} \\ + --sample_list ${prefix} \\ + ${db} \\ + $args \\ + --threads ${task.cpus} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def db = opt_amp_db? "--amp_database $opt_amp_db": "" + """ + mkdir -p ${prefix} + mkdir -p ${prefix}/contig_gbks + touch ${prefix}/${meta.id}_diamond_matches.txt + touch ${prefix}/${meta.id}_ampcombi.tsv + touch ${prefix}/${meta.id}_amp.faa + touch ${prefix}/${meta.id}_ampcombi.log + touch Ampcombi_parse_tables.log + + mkdir -p amp_ref_database + touch amp_ref_database/*.dmnd + touch amp_ref_database/*.clean.fasta + touch amp_ref_database/*.tsv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + ampcombi: \$(ampcombi --version | sed 's/ampcombi //') + END_VERSIONS + """ +} diff --git a/modules/nf-core/ampcombi2/parsetables/meta.yml b/modules/nf-core/ampcombi2/parsetables/meta.yml new file mode 100644 index 00000000..eeea5586 --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/meta.yml @@ -0,0 +1,107 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: "ampcombi2_parsetables" +description: A submodule that parses and standardizes the results from various antimicrobial peptide identification tools. +keywords: + - antimicrobial peptides + - amps + - parsing + - reporting + - align + - macrel + - amplify + - hmmsearch + - neubi + - ampir + - ampgram + - amptransformer + - DRAMP +tools: + - ampcombi2/parsetables: + description: "A parsing tool to convert and summarise the outputs from multiple AMP detection tools in a standardized format." + homepage: "https://github.com/Darcy220606/AMPcombi" + documentation: "https://github.com/Darcy220606/AMPcombi" + tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" + licence: ["MIT"] + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - amp_input: + type: list + description: The path to the directory containing the results for the AMP tools for each processed sample or a list of files corresponding to each file generated by AMP tools. + pattern: "[*amptool.tsv, *amptool.tsv]" + - faa_input: + type: file + description: The path to the file corresponding to the respective protein fasta files with '.faa' extension. File names have to contain the corresponding sample name, i.e. sample_1.faa + pattern: "*.faa" + - gbk_input: + type: file + description: The path to the file corresponding to the respective annotated files with either '.gbk' or '.gbff' extensions. File names must contain the corresponding sample name, i.e. sample_1.faa where "sample_1" is the sample name. + pattern: "*.gbk" + - opt_amp_db: + type: directory + description: The path to the folder containing the fasta and tsv database files. + pattern: "*/" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - sample_dir: + type: directory + description: The output directory that contains the summary output and related alignment files for one sample. + pattern: "/*" + - contig_gbks: + type: directory + description: The output subdirectory that contains the gbk files containing the AMP hits for each sample. + pattern: "/*/contig_gbks" + - txt: + type: file + description: An alignment file containing the results from the DIAMOND alignment step done on all AMP hits. + pattern: "/*/*_diamond_matches.txt" + - tsv: + type: file + description: A file containing the summary report of all predicted AMP hits from all AMP tools given as input, the corresponding taxonomic and functional classification from the alignment step and the estimated physiochemical properties. + pattern: "/*/*_ampcombi.tsv" + - faa: + type: file + description: A fasta file containing the amino acid sequences of all predicted AMP hits. + pattern: "/*/*_amp.faa" + - sample_log: + type: file + description: A log file that captures the standard output per sample in a log file. Can be activated by `--log`. + pattern: "/*/*.log" + - full_log: + type: file + description: A log file that captures the standard output for the entire process in a log file. Can be activated by `--log`. + pattern: "Ampcombi_parse_tables.log" + - results_db: + type: directory + description: If the AMP reference database is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder. + pattern: "/amp_ref_database" + - results_db_dmnd: + type: file + description: AMP reference database converted to DIAMOND database format. + pattern: "/amp_ref_database/*.dmnd" + - results_db_fasta: + type: file + description: AMP reference database fasta file, cleaned of diamond-uncompatible characters. + pattern: "/amp_ref_database/*.clean.fasta" + - results_db_tsv: + type: file + description: AMP reference database in tsv-format with two columns containing header and sequence. + pattern: "/amp_ref_database/*.tsv" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + +authors: + - "@darcy220606" +maintainers: + - "@darcy220606" diff --git a/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test new file mode 100644 index 00000000..2d775179 --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test @@ -0,0 +1,82 @@ +nextflow_process { + + name "Test Process AMPCOMBI2_PARSETABLES" + script "../main.nf" + process "AMPCOMBI2_PARSETABLES" + tag "modules" + tag "modules_nfcore" + tag "antimicrobial peptides" + tag "ampcombi2" + tag "ampcombi2/parsetables" + + config "./nextflow.config" + + test("ampcombi2_parsetables - metagenome") { + when { + process { + """ + amp_input = [ + [id:'sample_1'], + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files_0.2/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files_0.2/amplify/sample_1/sample_1.amplify.tsv', checkIfExists: true) + ] + ] + faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa_0.2/sample_1.faa', checkIfExists: true) + gbk_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_gbk_0.2/sample_1.gbff', checkIfExists: true) + + input[0] = amp_input + input[1] = faa_input + input[2] = gbk_input + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.sample_dir.collect { file(it[1]).getName() } + + process.out.results_db.collect { file(it[1]).getName() } + + process.out.contig_gbks.collect { file(it[1]).getName() } + + process.out.full_log.collect { file(it[1]).readLines().contains("<--AMP_database>") } + + process.out.sample_log.collect { file(it[1]).readLines().contains("found ampir file") } + + process.out.txt.collect { file(it[1]).readLines()[0] } + + process.out.tsv.collect { file(it[1]).readLines()[0] } + + process.out.faa.collect { file(it[1]).readLines()[0] } + + process.out.summary_csv.collect { file(it[1]).readLines().contains("Structure_Description") } + + process.out.versions ).match() } + ) + } + } + test("ampcombi2_parsetables - metagenome - stub") { + options "-stub" + when { + process { + """ + amp_input = [ + [id:'sample_1'], + [ + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files_0.2/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), + file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files_0.2/amplify/sample_1/sample_1.amplify.tsv', checkIfExists: true) + ] + ] + faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa_0.2/sample_1.faa', checkIfExists: true) + gbk_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_gbk_0.2/sample_1.gbff', checkIfExists: true) + + input[0] = amp_input + input[1] = faa_input + input[2] = gbk_input + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap new file mode 100644 index 00000000..54faf69f --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/tests/main.nf.test.snap @@ -0,0 +1,243 @@ +{ + "ampcombi2_parsetables - metagenome": { + "content": [ + [ + "sample_1", + "amp_ref_database", + "contig_gbks", + false, + true, + "contig_id\ttarget_id\tpident\tevalue\tnident\tfull_qseq\tfull_sseq\tqseq\tsseq\tqcovhsp\tscovhsp", + "sample_id\tCDS_id\tprob_ampir\tprob_amplify\taa_sequence\ttarget_id\tpident\tevalue\tSequence\tFamily\tSource\tPDB_ID\tLinear/Cyclic/Branched\tOther_Modifications\tPubmed_ID\tReference\tmolecular_weight\thelix_fraction\tturn_fraction\tsheet_fraction\tisoelectric_point\thydrophobicity\ttransporter_protein\tcontig_id\tCDS_start\tCDS_end\tCDS_dir\tCDS_stop_codon_found", + ">BAONEE_00005", + "versions.yml:md5,f32ab4ba79e66feba755b78d7d7a1f36" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-24T12:05:11.848363584" + }, + "ampcombi2_parsetables - metagenome - stub": { + "content": [ + { + "0": [ + [ + { + "id": "sample_1" + }, + [ + [ + + ], + "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_ampcombi.log:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "1": [ + [ + { + "id": "sample_1" + }, + [ + + ] + ] + ], + "10": [ + [ + { + "id": "sample_1" + }, + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + "versions.yml:md5,f32ab4ba79e66feba755b78d7d7a1f36" + ], + "2": [ + [ + { + "id": "sample_1" + }, + "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "sample_1" + }, + "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "sample_1" + }, + "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "sample_1" + }, + "sample_1_ampcombi.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "sample_1" + }, + "Ampcombi_parse_tables.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "sample_1" + }, + [ + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "8": [ + [ + { + "id": "sample_1" + }, + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "sample_1" + }, + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "contig_gbks": [ + [ + { + "id": "sample_1" + }, + [ + + ] + ] + ], + "faa": [ + [ + { + "id": "sample_1" + }, + "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "full_log": [ + [ + { + "id": "sample_1" + }, + "Ampcombi_parse_tables.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "results_db": [ + [ + { + "id": "sample_1" + }, + [ + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "results_db_dmnd": [ + [ + { + "id": "sample_1" + }, + "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "results_db_fasta": [ + [ + { + "id": "sample_1" + }, + "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "results_db_tsv": [ + [ + { + "id": "sample_1" + }, + "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "sample_dir": [ + [ + { + "id": "sample_1" + }, + [ + [ + + ], + "sample_1_amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_ampcombi.log:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "sample_log": [ + [ + { + "id": "sample_1" + }, + "sample_1_ampcombi.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "tsv": [ + [ + { + "id": "sample_1" + }, + "sample_1_ampcombi.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "txt": [ + [ + { + "id": "sample_1" + }, + "sample_1_diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,f32ab4ba79e66feba755b78d7d7a1f36" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-04-24T12:05:34.675308615" + } +} \ No newline at end of file diff --git a/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config b/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config new file mode 100644 index 00000000..d39b0509 --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/tests/nextflow.config @@ -0,0 +1,21 @@ +process { + + withName: AMPCOMBI2_PARSETABLES { + + ext.args = [ + "--aminoacid_length 2000", + "--db_evalue 2000", + "--ampir_file 'ampir.tsv'", + "--amplify_file 'amplify.tsv'", + "--macrel_file '.prediction'", + "--neubi_file '.fasta'", + "--hmmsearch_file 'candidates.txt'", + "--ampgram_file '.tsv'", + "--amptransformer_file '.txt'", + "--log true" + ].join(' ') + + ext.prefix = "sample_1" + + } +} diff --git a/modules/nf-core/ampcombi2/parsetables/tests/tags.yml b/modules/nf-core/ampcombi2/parsetables/tests/tags.yml new file mode 100644 index 00000000..b56b0468 --- /dev/null +++ b/modules/nf-core/ampcombi2/parsetables/tests/tags.yml @@ -0,0 +1,2 @@ +ampcombi2/parsetables: + - "modules/nf-core/ampcombi2/parsetables/**" diff --git a/nextflow.config b/nextflow.config index 6a0b16de..cea96f8c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -118,8 +118,25 @@ params { amp_hmmsearch_savedomains = false amp_ampcombi_db = null - amp_ampcombi_cutoff = 0 - + amp_ampcombi_parsetables_cutoff = 0.0 + amp_ampcombi_parsetables_ampir = '.ampir.tsv' + amp_ampcombi_parsetables_amplify = '.amplify.tsv' + amp_ampcombi_parsetables_macrel = '.macrel.prediction' + amp_ampcombi_parsetables_hmmsearch = '.hmmer_hmmsearch.txt' + amp_ampcombi_parsetables_aalength = 100 + amp_ampcombi_parsetables_dbevalue = 5 + amp_ampcombi_parsetables_hmmevalue = 0.06 + amp_ampcombi_parsetables_windowstopcodon = 60 + amp_ampcombi_parsetables_windowtransport = 11 + amp_ampcombi_parsetables_removehitswostopcodons = false + amp_ampcombi_cluster_covmode = 0 + amp_ampcombi_cluster_mode = 1 + amp_ampcombi_cluster_coverage = 0.8 + amp_ampcombi_cluster_seqid = 0.4 + amp_ampcombi_cluster_sensitivity = 4.0 + amp_ampcombi_cluster_removesingletons = false + amp_ampcombi_cluster_minmembers = 0 + // ARG options run_arg_screening = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 75b5830b..466460eb 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -627,28 +627,162 @@ "fa_icon": "fas fa-tools", "help_text": "Macrel is a tool that mines antimicrobial peptides (AMPs) from (meta)genomes by predicting peptides from genomes (provided as contigs) and outputs all the predicted anti-microbial peptides found.\n\nDocumentation: https://github.com/BigDataBiology/macrel" }, - "amp_ampcombi": { - "title": "AMP: AMPcombi", + "amp_ampcombi2": { + "title": "AMP: AMPcombi2", "type": "object", - "description": "AntiMicrobial Peptides parsing and functional classification tool", + "description": "AntiMicrobial Peptides parsing, filtering, clustering and functional classification tool", "default": "", - "fa_icon": "fas fa-filter", + "fa_icon": "fas fa-search-plus", "properties": { "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", "help_text": "AMPcombi uses the 'general AMPs' dataset of the (DRAMP database)[http://dramp.cpu-bioinfor.org/downloads/] for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. a fasta file with a `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" + } + } + }, + "amp_ampcombi2_parsetables": { + "title": "AMP: AMPCOMBI2_PARSETABLES", + "type": "object", + "description": "Parsing, filtering and annotating submodule of AMPCOMBI2", + "default": "", + "properties": { + "amp_ampcombi_parsetables_cutoff": { + "type": "number", + "default": 0, + "description": "Assigns the prediction tools' cut-offs.", + "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. This applies to all prediction tools except for HMMER-HMMSEARCH, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_aalength": { + "type": "integer", + "default": 100, + "description": "Filter out all aminoacid fragments less than this number.", + "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from teh final AMPcombi table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", + "fa_icon": "fas fa-ruler" + }, + "amp_ampcombi_parsetables_ampir": { + "type": "string", + "default": ".ampir.tsv", + "description": "Assigns the file extension used to identify AMPIR output.", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_macrel": { + "type": "string", + "default": ".macrel.prediction", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_amplify": { + "type": "string", + "default": ".amplify.tsv", + "description": "Assigns the file extension used to identify AMPLIFY output.", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_hmmsearch": { + "type": "string", + "default": ".hmmer_hmmsearch.txt", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", + "fa_icon": "fas fa-address-card" }, - "amp_ampcombi_cutoff": { + "amp_ampcombi_parsetables_dbevalue": { "type": "number", - "default": 0.0, - "description": "Specify probability cutoff to filter AMPs", - "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", - "fa_icon": "fas fa-sort-amount-up" + "default": 5, + "description": "Remove all DRAMP annotations that have an evalue more than this value.", + "help_text": "This e-value is used as a cut-off for the annotations from diamond alignment step. By default it's from the DRAMP database. Any E-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", + "fa_icon": "fas fa-sort-numeric-down" + }, + "amp_ampcombi_parsetables_hmmevalue": { + "type": "number", + "default": 0.06, + "description": "Retain HMM hits that have an e-value lower than this.", + "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", + "fa_icon": "fas fa-sort-numeric-up" + }, + "amp_ampcombi_parsetables_windowtransport": { + "type": "integer", + "default": 11, + "description": "Assign the number of CDSs upstream and downstream of the AMP to look for a transport protein.", + "help_text": "This assigns the length of the window size required to look for a 'transporter' e.g. ABC transporter downstream and upstream of the CDS hits. This is done on CDS classification level.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_transporter`", + "fa_icon": "fas fa-car-side" + }, + "amp_ampcombi_parsetables_windowstopcodon": { + "type": "integer", + "default": 60, + "description": "Assign the number of codons used to look for stop codons, upstream and downstream of the AMP hit.", + "help_text": "This assigns the length of the window size required to look for stop codons downstream and upstream of the CDS hits. In the default case, it walks 10 codons downstream and upstream of the AMP hit and writes whether a stop codon was found.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_stop_codon`", + "fa_icon": "fas fa-stop-circle" + }, + "amp_ampcombi_parsetables_removehitswostopcodons": { + "type": "boolean", + "description": "Remove hits that have no stop codon upstream and downstream of the AMP", + "help_text": "Removes any hits/CDSs that don't have a stop codon found in the window downstream or upstream of the CDS assigned by '--amp_ampcombi_parsetables_windowstopcodon'. We recommend to turn it on if the results will be used downstream experimentally.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--remove_stop_codons`", + "fa_icon": "fas fa-ban" + } + }, + "help_text": "ampcombi parse_tables : Documentation: https://github.com/Darcy220606/AMPcombi", + "fa_icon": "fas fa-filter" + }, + "amp_ampcombi2_cluster": { + "title": "AMP: AMPCOMBI2_CLUSTER", + "type": "object", + "description": "", + "default": "", + "properties": { + "amp_ampcombi_cluster_sensitivity": { + "type": "number", + "default": 4, + "description": "Remove hits that have no stop codon upstream and downstream of the AMP", + "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", + "fa_icon": "fas fa-balance-scale-left" + }, + "amp_ampcombi_cluster_mode": { + "type": "number", + "default": 1, + "description": "MMseqs2 clustering mode.", + "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", + "fa_icon": "fas fa-circle" + }, + "amp_ampcombi_cluster_covmode": { + "type": "number", + "default": 0, + "description": "MMseqs2 coverage mode.", + "help_text": "This assigns the cov. mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", + "fa_icon": "far fa-circle" + }, + "amp_ampcombi_cluster_coverage": { + "type": "number", + "default": 0.8, + "description": "MMseqs2 alignment coverage.", + "help_text": "This assigns the coverage to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in[MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_coverage`", + "fa_icon": "far fa-arrow-alt-circle-right" + }, + "amp_ampcombi_cluster_seqid": { + "type": "number", + "default": 0.4, + "description": "MMseqs2 sequence identity.", + "help_text": "This assigns the cluster sequnece identity to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_seq_id`", + "fa_icon": "far fa-address-card" + }, + "amp_ampcombi_cluster_removesingletons": { + "type": "boolean", + "description": "Remove any hits that formed a single member cluster.", + "help_text": "Removes any AMP hits that formed a single member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", + "fa_icon": "fas fa-book-dead" + }, + "amp_ampcombi_cluster_minmembers": { + "type": "integer", + "default": 0, + "description": "Remove clusters that have this min. number of AMP hits.", + "help_text": "Removes all clusters with this number of AMP hits and less.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_min_member`", + "fa_icon": "fas fa-users" } }, - "help_text": "AMPcombi : AntiMicrobial Peptides parsing and functional classification tool.\n\nDocumentation: https://github.com/Darcy220606/AMPcombi" + "fa_icon": "fas fa-funnel-dollar", + "help_text": "ampcombi cluster : Documentation: https://github.com/Darcy220606/AMPcombi" }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", @@ -1480,7 +1614,7 @@ "$ref": "#/definitions/amp_macrel" }, { - "$ref": "#/definitions/amp_ampcombi" + "$ref": "#/definitions/amp_ampcombi2" }, { "$ref": "#/definitions/arg_amrfinderplus" diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 47dec041..07386f55 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -7,8 +7,11 @@ include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH } from '.. include { AMPLIFY_PREDICT } from '../../modules/nf-core/amplify/predict/main' include { AMPIR } from '../../modules/nf-core/ampir/main' include { DRAMP_DOWNLOAD } from '../../modules/local/dramp_download' -include { AMPCOMBI } from '../../modules/nf-core/ampcombi/main' +include { AMPCOMBI2_PARSETABLES } from '../../modules/nf-core/ampcombi2/parsetables' +include { AMPCOMBI2_COMPLETE } from '../../modules/nf-core/ampcombi2/complete' +include { AMPCOMBI2_CLUSTER } from '../../modules/nf-core/ampcombi2/cluster' include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main' +include { GUNZIP as AMP_GUNZIP_HMMER_HMMSEARCH } from '../../modules/nf-core/gunzip/main' include { TABIX_BGZIP as AMP_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' include { MERGE_TAXONOMY_AMPCOMBI } from '../../modules/local/merge_taxonomy_ampcombi' @@ -17,12 +20,14 @@ workflow AMP { fastas // tuple val(meta), path(contigs) faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) + gbks // tuple val(meta), path(ANNOTATION/ANNOTATION_TOOL.out.gbk) main: ch_versions = Channel.empty() ch_ampresults_for_ampcombi = Channel.empty() ch_ampcombi_summaries = Channel.empty() ch_macrel_faa = Channel.empty() + //ch_ampcombi_input_db = Channel.empty() // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution @@ -31,6 +36,7 @@ workflow AMP { ch_faa_for_amp_hmmsearch = faas ch_faa_for_ampir = faas ch_faa_for_ampcombi = faas + ch_gbk_for_ampcombi = gbks // AMPLIFY if ( !params.amp_skip_amplify ) { @@ -83,48 +89,57 @@ workflow AMP { AMP_HMMER_HMMSEARCH ( ch_in_for_amp_hmmsearch ) ch_versions = ch_versions.mix( AMP_HMMER_HMMSEARCH.out.versions ) + AMP_GUNZIP_HMMER_HMMSEARCH ( AMP_HMMER_HMMSEARCH.out.output ) + ch_versions = ch_versions.mix( AMP_GUNZIP_HMMER_HMMSEARCH.out.versions ) + ch_AMP_GUNZIP_HMMER_HMMSEARCH = AMP_GUNZIP_HMMER_HMMSEARCH.out.gunzip + .map { meta, file -> + [ [id: meta.id], file ] + } + ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix( ch_AMP_GUNZIP_HMMER_HMMSEARCH ) } - //AMPCOMBI + //AMPCOMBI2 ch_input_for_ampcombi = ch_ampresults_for_ampcombi .groupTuple() .join( ch_faa_for_ampcombi ) + .join( ch_gbk_for_ampcombi ) .multiMap{ input: [ it[0], it[1] ] faa: it[2] + gbk: it[3] } - // Checks if `--amp_database` is a user supplied path and if the path does not exist it goes to default, which downloads the DRAMP database once. - if ( params.amp_ampcombi_db ) { - ch_ampcombi_input_db = Channel - .fromPath( params.amp_ampcombi_db, checkIfExists: true ) } - else { - DRAMP_DOWNLOAD() - ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) - ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db - } - AMPCOMBI( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_ampcombi_input_db ) - ch_versions = ch_versions.mix( AMPCOMBI.out.versions ) + if ( params.amp_ampcombi_db != null ) { + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db) + } else { + DRAMP_DOWNLOAD() + ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) + ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db) + } + ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) - //AMPCOMBI concatenation - if ( !params.run_taxa_classification ) { - ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile( name: 'ampcombi_complete_summary.csv', storeDir: "${params.outdir}/reports/ampcombi",keepHeader:true ) - } else { - ch_ampcombi_summaries = AMPCOMBI.out.csv.map{ it[1] }.collectFile( name: 'ampcombi_complete_summary.csv', keepHeader:true ) - } + ch_ampcombi_summaries = AMPCOMBI2_PARSETABLES.out.tsv.map{ it[1] }.collect() + + AMPCOMBI2_COMPLETE ( ch_ampcombi_summaries ) + ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) + + AMPCOMBI2_CLUSTER ( AMPCOMBI2_COMPLETE.out.tsv ) + ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) // MERGE_TAXONOMY if ( params.run_taxa_classification ) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_AMPCOMBI(ch_ampcombi_summaries, ch_mmseqs_taxonomy_list) - ch_versions = ch_versions.mix(MERGE_TAXONOMY_AMPCOMBI.out.versions) + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() + + MERGE_TAXONOMY_AMPCOMBI( AMPCOMBI2_CLUSTER.out.cluster_tsv, ch_mmseqs_taxonomy_list ) + ch_versions = ch_versions.mix( MERGE_TAXONOMY_AMPCOMBI.out.versions ) - ch_tabix_input = Channel.of( [ 'id':'ampcombi_complete_summary_taxonomy' ] ) - .combine(MERGE_TAXONOMY_AMPCOMBI.out.tsv) + ch_tabix_input = Channel.of( [ 'id':'ampcombi_complete_summary_taxonomy' ] ) + .combine( MERGE_TAXONOMY_AMPCOMBI.out.tsv ) - AMP_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( AMP_TABIX_BGZIP.out.versions ) + AMP_TABIX_BGZIP( ch_tabix_input ) + ch_versions = ch_versions.mix( AMP_TABIX_BGZIP.out.versions ) } emit: diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 1847c015..06aaecd4 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -167,7 +167,8 @@ workflow FUNCSCAN { !file.isEmpty() }, - ch_taxonomy_tsv + ch_taxonomy_tsv, + ch_prepped_input.gbks ) ch_versions = ch_versions.mix(AMP.out.versions) } else if ( params.run_amp_screening && params.run_taxa_classification ) { @@ -184,7 +185,8 @@ workflow FUNCSCAN { meta, file -> if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Taxonomy classification of the following sample produced an empty TSV file. Taxonomy merging will not be executed: ${meta.id}") !file.isEmpty() - } + }, + ch_prepped_input.gbks ) ch_versions = ch_versions.mix( AMP.out.versions ) } From ade5ddb83226b39c9fefa39637270e1f1a04031b Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 4 Jun 2024 12:03:39 +0200 Subject: [PATCH 166/341] apply prettier --- CHANGELOG.md | 2 +- docs/output.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index bc9a692a..b088a623 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,7 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) -- [#xxx](https://github.com/nf-core/funcscan/pull/xxx) Deprecated AMPCOMBI and exchanged it with full suit of AMPCOMBI2 submodules (by @darcy220606) +- [#xxx](https://github.com/nf-core/funcscan/pull/xxx) Deprecated AMPCOMBI and exchanged it with full suit of AMPCOMBI2 submodules (by @darcy220606) ### `Fixed` diff --git a/docs/output.md b/docs/output.md index 758dde38..08348a98 100644 --- a/docs/output.md +++ b/docs/output.md @@ -483,7 +483,7 @@ Output Summaries: | `Reference` | Citation of the associated publication if available | | `Author` | Authors' names associated with the publication or who have uploaded the peptide | | `Title` | Publication title if available | -| `...` | | +| `...` | | From cd6ed1054dbf371d5fc3ed6dc8dc97db2bfa5212 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 4 Jun 2024 13:25:29 +0200 Subject: [PATCH 167/341] fix schema --- nextflow_schema.json | 156 ++++++++++++++++++++----------------------- 1 file changed, 71 insertions(+), 85 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 466460eb..9e5b443c 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -373,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -394,7 +394,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 1e-6, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -627,30 +627,21 @@ "fa_icon": "fas fa-tools", "help_text": "Macrel is a tool that mines antimicrobial peptides (AMPs) from (meta)genomes by predicting peptides from genomes (provided as contigs) and outputs all the predicted anti-microbial peptides found.\n\nDocumentation: https://github.com/BigDataBiology/macrel" }, - "amp_ampcombi2": { - "title": "AMP: AMPcombi2", + "amp_ampcombi2_parsetables": { + "title": "AMP: ampcombi2 parsetables", "type": "object", - "description": "AntiMicrobial Peptides parsing, filtering, clustering and functional classification tool", + "description": "AntiMicrobial Peptides parsing, filtering, and annotating submodule of AMPCOMBI2", "default": "", - "fa_icon": "fas fa-search-plus", "properties": { "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", "help_text": "AMPcombi uses the 'general AMPs' dataset of the (DRAMP database)[http://dramp.cpu-bioinfor.org/downloads/] for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. a fasta file with a `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" - } - } - }, - "amp_ampcombi2_parsetables": { - "title": "AMP: AMPCOMBI2_PARSETABLES", - "type": "object", - "description": "Parsing, filtering and annotating submodule of AMPCOMBI2", - "default": "", - "properties": { + }, "amp_ampcombi_parsetables_cutoff": { "type": "number", - "default": 0, + "default": 0.0, "description": "Assigns the prediction tools' cut-offs.", "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. This applies to all prediction tools except for HMMER-HMMSEARCH, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", "fa_icon": "fas fa-address-card" @@ -662,35 +653,9 @@ "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from teh final AMPcombi table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", "fa_icon": "fas fa-ruler" }, - "amp_ampcombi_parsetables_ampir": { - "type": "string", - "default": ".ampir.tsv", - "description": "Assigns the file extension used to identify AMPIR output.", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", - "fa_icon": "fas fa-address-card" - }, - "amp_ampcombi_parsetables_macrel": { - "type": "string", - "default": ".macrel.prediction", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", - "fa_icon": "fas fa-address-card" - }, - "amp_ampcombi_parsetables_amplify": { - "type": "string", - "default": ".amplify.tsv", - "description": "Assigns the file extension used to identify AMPLIFY output.", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", - "fa_icon": "fas fa-address-card" - }, - "amp_ampcombi_parsetables_hmmsearch": { - "type": "string", - "default": ".hmmer_hmmsearch.txt", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", - "fa_icon": "fas fa-address-card" - }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", - "default": 5, + "default": 5.0, "description": "Remove all DRAMP annotations that have an evalue more than this value.", "help_text": "This e-value is used as a cut-off for the annotations from diamond alignment step. By default it's from the DRAMP database. Any E-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", "fa_icon": "fas fa-sort-numeric-down" @@ -702,13 +667,6 @@ "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", "fa_icon": "fas fa-sort-numeric-up" }, - "amp_ampcombi_parsetables_windowtransport": { - "type": "integer", - "default": 11, - "description": "Assign the number of CDSs upstream and downstream of the AMP to look for a transport protein.", - "help_text": "This assigns the length of the window size required to look for a 'transporter' e.g. ABC transporter downstream and upstream of the CDS hits. This is done on CDS classification level.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_transporter`", - "fa_icon": "fas fa-car-side" - }, "amp_ampcombi_parsetables_windowstopcodon": { "type": "integer", "default": 60, @@ -716,43 +674,82 @@ "help_text": "This assigns the length of the window size required to look for stop codons downstream and upstream of the CDS hits. In the default case, it walks 10 codons downstream and upstream of the AMP hit and writes whether a stop codon was found.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_stop_codon`", "fa_icon": "fas fa-stop-circle" }, + "amp_ampcombi_parsetables_windowtransport": { + "type": "integer", + "default": 11, + "description": "Assign the number of CDSs upstream and downstream of the AMP to look for a transport protein.", + "help_text": "This assigns the length of the window size required to look for a 'transporter' e.g. ABC transporter downstream and upstream of the CDS hits. This is done on CDS classification level.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_transporter`", + "fa_icon": "fas fa-car-side" + }, "amp_ampcombi_parsetables_removehitswostopcodons": { "type": "boolean", "description": "Remove hits that have no stop codon upstream and downstream of the AMP", "help_text": "Removes any hits/CDSs that don't have a stop codon found in the window downstream or upstream of the CDS assigned by '--amp_ampcombi_parsetables_windowstopcodon'. We recommend to turn it on if the results will be used downstream experimentally.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--remove_stop_codons`", "fa_icon": "fas fa-ban" + }, + "amp_ampcombi_parsetables_ampir": { + "type": "string", + "default": ".ampir.tsv", + "description": "Assigns the file extension used to identify AMPIR output.", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_amplify": { + "type": "string", + "default": ".amplify.tsv", + "description": "Assigns the file extension used to identify AMPLIFY output.", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_macrel": { + "type": "string", + "default": ".macrel.prediction", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", + "fa_icon": "fas fa-address-card" + }, + "amp_ampcombi_parsetables_hmmsearch": { + "type": "string", + "default": ".hmmer_hmmsearch.txt", + "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", + "fa_icon": "fas fa-address-card" } }, - "help_text": "ampcombi parse_tables : Documentation: https://github.com/Darcy220606/AMPcombi", - "fa_icon": "fas fa-filter" + "fa_icon": "fas fa-search-dollar" }, "amp_ampcombi2_cluster": { - "title": "AMP: AMPCOMBI2_CLUSTER", + "title": "AMP: ampcombi2 cluster", "type": "object", - "description": "", + "description": "Clustering submodule of AMPCOMBI2", "default": "", "properties": { + "amp_ampcombi_cluster_covmode": { + "type": "number", + "default": 0.0, + "description": "MMseqs2 coverage mode.", + "help_text": "This assigns the cov. mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", + "fa_icon": "far fa-circle" + }, "amp_ampcombi_cluster_sensitivity": { "type": "number", - "default": 4, + "default": 4.0, "description": "Remove hits that have no stop codon upstream and downstream of the AMP", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", "fa_icon": "fas fa-balance-scale-left" }, + "amp_ampcombi_cluster_minmembers": { + "type": "integer", + "default": 0, + "description": "Remove clusters that have this min. number of AMP hits.", + "help_text": "Removes all clusters with this number of AMP hits and less.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_min_member`", + "fa_icon": "fas fa-users" + }, "amp_ampcombi_cluster_mode": { "type": "number", - "default": 1, + "default": 1.0, "description": "MMseqs2 clustering mode.", "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", "fa_icon": "fas fa-circle" }, - "amp_ampcombi_cluster_covmode": { - "type": "number", - "default": 0, - "description": "MMseqs2 coverage mode.", - "help_text": "This assigns the cov. mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", - "fa_icon": "far fa-circle" - }, "amp_ampcombi_cluster_coverage": { "type": "number", "default": 0.8, @@ -772,17 +769,8 @@ "description": "Remove any hits that formed a single member cluster.", "help_text": "Removes any AMP hits that formed a single member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", "fa_icon": "fas fa-book-dead" - }, - "amp_ampcombi_cluster_minmembers": { - "type": "integer", - "default": 0, - "description": "Remove clusters that have this min. number of AMP hits.", - "help_text": "Removes all clusters with this number of AMP hits and less.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_min_member`", - "fa_icon": "fas fa-users" } - }, - "fa_icon": "fas fa-funnel-dollar", - "help_text": "ampcombi cluster : Documentation: https://github.com/Darcy220606/AMPcombi" + } }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", @@ -991,15 +979,13 @@ "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad", - "default": false + "fa_icon": "fas fa-ad" }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", - "default": false + "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." }, "arg_rgi_alignmenttool": { "type": "string", @@ -1013,22 +999,19 @@ "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", - "fa_icon": "far fa-hand-scissors", - "default": false + "fa_icon": "far fa-hand-scissors" }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", - "fa_icon": "fas fa-hand-scissors", - "default": false + "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", - "fa_icon": "fas fa-angle-double-down", - "default": false + "fa_icon": "fas fa-angle-double-down" }, "arg_rgi_data": { "type": "string", @@ -1290,7 +1273,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 0.000000001, + "default": 1e-9, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { @@ -1614,7 +1597,10 @@ "$ref": "#/definitions/amp_macrel" }, { - "$ref": "#/definitions/amp_ampcombi2" + "$ref": "#/definitions/amp_ampcombi2_parsetables" + }, + { + "$ref": "#/definitions/amp_ampcombi2_cluster" }, { "$ref": "#/definitions/arg_amrfinderplus" From d81237e3d0219d5942513fa0a4aa27f8f06f935c Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 4 Jun 2024 13:35:49 +0200 Subject: [PATCH 168/341] fix linting --- modules/local/dramp_download.nf | 6 +++--- nextflow_schema.json | 2 ++ subworkflows/local/amp.nf | 2 +- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/modules/local/dramp_download.nf b/modules/local/dramp_download.nf index 2fed5682..8b7eb2d1 100644 --- a/modules/local/dramp_download.nf +++ b/modules/local/dramp_download.nf @@ -1,10 +1,10 @@ process DRAMP_DOWNLOAD { label 'process_single' - conda "bioconda::ampcombi=0.1.7" + conda "bioconda::ampcombi=0.2.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.1.7--pyhdfd78af_0': - 'biocontainers/ampcombi:0.1.7--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/ampcombi:0.2.2--pyhdfd78af_0': + 'biocontainers/ampcombi:0.2.2--pyhdfd78af_0' }" output: path "amp_ref_database/" , emit: db diff --git a/nextflow_schema.json b/nextflow_schema.json index 9e5b443c..5e9c7400 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -704,12 +704,14 @@ "amp_ampcombi_parsetables_macrel": { "type": "string", "default": ".macrel.prediction", + "description": "Assigns the file extension used to identify MACREL output.", "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_hmmsearch": { "type": "string", "default": ".hmmer_hmmsearch.txt", + "description": "Assigns the file extension used to identify HMMER/HMMSEARCH output.", "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", "fa_icon": "fas fa-address-card" } diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 07386f55..9748e02a 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -125,7 +125,7 @@ workflow AMP { ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) AMPCOMBI2_CLUSTER ( AMPCOMBI2_COMPLETE.out.tsv ) - ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) + ch_versions = ch_versions.mix( AMPCOMBI2_CLUSTER.out.versions ) // MERGE_TAXONOMY if ( params.run_taxa_classification ) { From 962b2b3487922e931370631a4827246bbe292963 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Tue, 4 Jun 2024 13:43:33 +0200 Subject: [PATCH 169/341] fix spacing --- nextflow.config | 2 +- subworkflows/local/amp.nf | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/nextflow.config b/nextflow.config index cea96f8c..66892fca 100644 --- a/nextflow.config +++ b/nextflow.config @@ -136,7 +136,7 @@ params { amp_ampcombi_cluster_sensitivity = 4.0 amp_ampcombi_cluster_removesingletons = false amp_ampcombi_cluster_minmembers = 0 - + // ARG options run_arg_screening = false diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 9748e02a..e1401842 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -130,16 +130,16 @@ workflow AMP { // MERGE_TAXONOMY if ( params.run_taxa_classification ) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_AMPCOMBI( AMPCOMBI2_CLUSTER.out.cluster_tsv, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_AMPCOMBI.out.versions ) + MERGE_TAXONOMY_AMPCOMBI( AMPCOMBI2_CLUSTER.out.cluster_tsv, ch_mmseqs_taxonomy_list ) + ch_versions = ch_versions.mix( MERGE_TAXONOMY_AMPCOMBI.out.versions ) - ch_tabix_input = Channel.of( [ 'id':'ampcombi_complete_summary_taxonomy' ] ) - .combine( MERGE_TAXONOMY_AMPCOMBI.out.tsv ) + ch_tabix_input = Channel.of( [ 'id':'ampcombi_complete_summary_taxonomy' ] ) + .combine( MERGE_TAXONOMY_AMPCOMBI.out.tsv ) - AMP_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( AMP_TABIX_BGZIP.out.versions ) + AMP_TABIX_BGZIP( ch_tabix_input ) + ch_versions = ch_versions.mix( AMP_TABIX_BGZIP.out.versions ) } emit: From 5a31a511466d83862c1b16925e57106104e8018b Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Tue, 4 Jun 2024 13:44:01 +0000 Subject: [PATCH 170/341] Apply suggestions from code review [skip ci] --- CHANGELOG.md | 4 ++-- docs/output.md | 6 +++--- nextflow_schema.json | 25 +++++++++++++++---------- 3 files changed, 20 insertions(+), 15 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ba35ee3a..d3ec6b99 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,9 +13,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#338](https://github.com/nf-core/funcscan/pull/338) Set `--meta` parameter to default for Bakta, with singlemode optional. (by @jasmezz) - [#343](https://github.com/nf-core/funcscan/pull/343) Added contig taxonomic classification using [MMseqs2](https://github.com/soedinglab/MMseqs2/). (by @darcy220606) - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) -- [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) +- [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1. (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) -- [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only (by @jfy133, @darcy220606) +- [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) ### `Fixed` diff --git a/docs/output.md b/docs/output.md index 5194d9f3..773a2ca0 100644 --- a/docs/output.md +++ b/docs/output.md @@ -130,7 +130,7 @@ Output Summaries: Output files - `prodigal/` - - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC subworkflow only) - `/`: - `*.fna`: nucleotide FASTA file of the input contig sequences - `*.faa`: protein FASTA file of the translated CDS sequences @@ -148,7 +148,7 @@ Output Summaries: Output files - `pyrodigal/` - - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC subworkflow only) - `/`: - `*.gbk`: annotation in GBK format, containing both sequences and annotations - `*.fna`: nucleotide FASTA file of the annotated CDS sequences @@ -166,7 +166,7 @@ Output Summaries: Output files - `prokka/` - - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC only) + - `category/`: indicates whether annotation files are of all contigs or `long`-only contigs (BGC subworkflow only) - `/` - `*.gff`: annotation in GFF3 format, containing both sequences and annotations - `*.gbk`: standard Genbank file derived from the master .gff diff --git a/nextflow_schema.json b/nextflow_schema.json index 8271c8ae..7924a04a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -373,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -394,7 +394,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 1e-6, + "default": 0.000001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -642,7 +642,7 @@ }, "amp_ampcombi_cutoff": { "type": "number", - "default": 0, + "default": 0.0, "description": "Specify probability cutoff to filter AMPs", "help_text": "Specify the minimum probability an AMP hit must have to be retained in the final output file. Anything below this threshold will be removed.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cutoff`", "fa_icon": "fas fa-sort-amount-up" @@ -671,7 +671,7 @@ }, "arg_amrfinderplus_identmin": { "type": "number", - "default": -1, + "default": -1.0, "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" @@ -857,13 +857,15 @@ "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-ad", + "default": false }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." + "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", + "default": false }, "arg_rgi_alignmenttool": { "type": "string", @@ -877,19 +879,22 @@ "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", - "fa_icon": "far fa-hand-scissors" + "fa_icon": "far fa-hand-scissors", + "default": false }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", - "fa_icon": "fas fa-hand-scissors" + "fa_icon": "fas fa-hand-scissors", + "default": false }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", - "fa_icon": "fas fa-angle-double-down" + "fa_icon": "fas fa-angle-double-down", + "default": false }, "arg_rgi_data": { "type": "string", @@ -1151,7 +1156,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 1e-9, + "default": 0.000000001, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { From 242cedc506452727267725b9825e2148808e8ee4 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Tue, 4 Jun 2024 13:52:38 +0000 Subject: [PATCH 171/341] Apply suggestions from code review [skip ci] --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 7924a04a..4950d644 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1528,7 +1528,7 @@ "default": 3000, "fa_icon": "fas fa-ruler-horizontal", "description": "Specify the minimum length of contigs that go into BGC screening.", - "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to be to synthesise a valid BGC, as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." + "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." }, "bgc_savefilteredcontigs": { "type": "boolean", From 1ad171266ea8be3abfdeb780de4c6a9fd57ea665 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 4 Jun 2024 15:53:48 +0200 Subject: [PATCH 172/341] Update test_full profile with new BGC params --- conf/test_full.config | 41 ++++++++++++++++++++++----------------- conf/test_taxonomy.config | 28 +++++++++++++------------- 2 files changed, 37 insertions(+), 32 deletions(-) diff --git a/conf/test_full.config b/conf/test_full.config index 10978dc2..74cad367 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -11,33 +11,38 @@ */ params { - config_profile_name = 'Full test profile' - config_profile_description = 'Full test dataset to check pipeline function' + config_profile_name = 'Full test profile' + config_profile_description = 'Full test dataset to check pipeline function' // Input data for full size test - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_full.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_full.csv' // Database and annotation options - save_annotations = true + save_annotations = true // AMP params - run_amp_screening = true - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' - amp_hmmsearch_savealignments = true - amp_hmmsearch_savedomains = true - amp_hmmsearch_savetargets = true - amp_skip_amplify = true + run_amp_screening = true + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_savealignments = true + amp_hmmsearch_savedomains = true + amp_hmmsearch_savetargets = true + amp_skip_amplify = true // ARG params - run_arg_screening = true - arg_skip_deeparg = false + run_arg_screening = true + arg_skip_deeparg = false // BGC params - run_bgc_screening = true - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - bgc_hmmsearch_savealignments = true - bgc_hmmsearch_savetargets = true - bgc_hmmsearch_savedomains = true - bgc_skip_deepbgc = true // takes too long + run_bgc_screening = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + bgc_hmmsearch_savealignments = true + bgc_hmmsearch_savetargets = true + bgc_hmmsearch_savedomains = true + bgc_skip_deepbgc = true // takes too long + bgc_mincontiglength = 1000 + bgc_savefilteredcontigs = true + bgc_skip_deepbgc = true + bgc_antismash_contigminlength = 1000 + } diff --git a/conf/test_taxonomy.config b/conf/test_taxonomy.config index 7d294cbb..313bbf0a 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_taxonomy.config @@ -20,24 +20,24 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - run_taxa_classification = true - annotation_tool = 'pyrodigal' - save_annotations = true + run_taxa_classification = true + annotation_tool = 'pyrodigal' + save_annotations = true - run_arg_screening = true - arg_skip_deeparg = true - arg_skip_amrfinderplus = true + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true - run_amp_screening = true + run_amp_screening = true - run_bgc_screening = true - bgc_mincontiglength = 1000 - bgc_savefilteredcontigs = true - bgc_skip_deepbgc = true + run_bgc_screening = true + bgc_mincontiglength = 1000 + bgc_savefilteredcontigs = true + bgc_skip_deepbgc = true bgc_antismash_contigminlength = 1000 } From 12d7f014e1e03d72a91286db858f75c1341e307c Mon Sep 17 00:00:00 2001 From: aibrahim Date: Thu, 6 Jun 2024 10:26:37 +0200 Subject: [PATCH 173/341] change memory for ampcombi/cluster --- conf/base.config | 6 ++++++ nextflow.config | 2 +- nextflow_schema.json | 2 +- 3 files changed, 8 insertions(+), 2 deletions(-) diff --git a/conf/base.config b/conf/base.config index a5624914..71127c09 100644 --- a/conf/base.config +++ b/conf/base.config @@ -208,4 +208,10 @@ process { memory = { check_max( 8.GB * task.attempt, 'memory' ) } time = { check_max( 2.h * task.attempt, 'time' ) } } + + withName: AMPCOMBI2_CLUSTER { + memory = { check_max( 6.GB * task.attempt, 'memory' ) } + time = { check_max( 2.h * task.attempt, 'time' ) } + } + } diff --git a/nextflow.config b/nextflow.config index 66892fca..7a35dc52 100644 --- a/nextflow.config +++ b/nextflow.config @@ -118,7 +118,7 @@ params { amp_hmmsearch_savedomains = false amp_ampcombi_db = null - amp_ampcombi_parsetables_cutoff = 0.0 + amp_ampcombi_parsetables_cutoff = 0.6 amp_ampcombi_parsetables_ampir = '.ampir.tsv' amp_ampcombi_parsetables_amplify = '.amplify.tsv' amp_ampcombi_parsetables_macrel = '.macrel.prediction' diff --git a/nextflow_schema.json b/nextflow_schema.json index 5e9c7400..9632f8e4 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -641,7 +641,7 @@ }, "amp_ampcombi_parsetables_cutoff": { "type": "number", - "default": 0.0, + "default": 0.6, "description": "Assigns the prediction tools' cut-offs.", "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. This applies to all prediction tools except for HMMER-HMMSEARCH, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", "fa_icon": "fas fa-address-card" From 761b65a8ad942c885b3729d37534f66d71d3273c Mon Sep 17 00:00:00 2001 From: aibrahim Date: Thu, 6 Jun 2024 10:28:13 +0200 Subject: [PATCH 174/341] add PR# --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b088a623..35ef3931 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,7 +15,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#358](https://github.com/nf-core/funcscan/pull/358) Improved RGI databases handling, users can supply their own CARD now. (by @jasmezz) - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1 (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) -- [#xxx](https://github.com/nf-core/funcscan/pull/xxx) Deprecated AMPCOMBI and exchanged it with full suit of AMPCOMBI2 submodules (by @darcy220606) +- [#xxx](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPCOMBI and exchanged it with full suit of AMPCOMBI2 submodules (by @darcy220606) ### `Fixed` From 49ee5a67711fefc233e0b06787aa97a41febab47 Mon Sep 17 00:00:00 2001 From: aibrahim Date: Thu, 6 Jun 2024 11:42:52 +0200 Subject: [PATCH 175/341] fix prodigal and pyrodigal with AMP --- docs/usage.md | 4 ++++ subworkflows/local/annotation.nf | 8 +++++--- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 921c2043..0acd3bf4 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -173,6 +173,10 @@ For ampcombi, nf-core/funcscan by default will download the day's version of [DR --amp_ampcombi_db '/// ``` +:::warning +When the annotation is run with Prodigal, the resulting `.gbk` file passed to ampcombi will not be processed (i.e., the contig names will not be extracted) and end the pipeline run due to incompatibility issues. Therefore, the pipeline will automatically run Pyrodigal instead, if the `--run_annotation_tool prodigal --run_amp_screening`. +::: + ### AMRFinderPlus AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index 74bf9666..90062a95 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -22,11 +22,13 @@ workflow ANNOTATION { ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) ) { // Need to use pyrodigal for antiSMASH because prodigal GBK annotation format is incompatible with antiSMASH. + if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) || ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) ) { // Need to use pyrodigal for antiSMASH / AMP workflow because prodigal GBK annotation format is incompatible with antiSMASH/AMPcombi. - if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { + if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") - } + } else if ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) { + log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") + } PYRODIGAL ( fasta, "gbk" ) GUNZIP_PYRODIGAL_FAA ( PYRODIGAL.out.faa ) From d3b2aa62f246ee9500eb6fea9b1f97bef7d44cc0 Mon Sep 17 00:00:00 2001 From: aibrahim Date: Thu, 6 Jun 2024 11:44:54 +0200 Subject: [PATCH 176/341] lint annotation.nf --- subworkflows/local/annotation.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index 90062a95..0216b5ee 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -28,7 +28,7 @@ workflow ANNOTATION { log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") } else if ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) { log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") - } + } PYRODIGAL ( fasta, "gbk" ) GUNZIP_PYRODIGAL_FAA ( PYRODIGAL.out.faa ) From 9d5dec7197d1321ad44aeb349335d1ca578ceb30 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 6 Jun 2024 13:52:12 +0200 Subject: [PATCH 177/341] Update deebgc/pipeline module --- modules.json | 2 +- modules/nf-core/deepbgc/pipeline/main.nf | 50 ++- .../deepbgc/pipeline/tests/main.nf.test | 116 ++++++ .../deepbgc/pipeline/tests/main.nf.test.snap | 331 ++++++++++++++++++ .../nf-core/deepbgc/pipeline/tests/tags.yml | 2 + 5 files changed, 489 insertions(+), 12 deletions(-) create mode 100644 modules/nf-core/deepbgc/pipeline/tests/main.nf.test create mode 100644 modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap create mode 100644 modules/nf-core/deepbgc/pipeline/tests/tags.yml diff --git a/modules.json b/modules.json index 9518e146..d9a80d84 100644 --- a/modules.json +++ b/modules.json @@ -72,7 +72,7 @@ }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", + "git_sha": "0ea330bfd93fbbe5b5cae9afab565c73cc508583", "installed_by": ["modules"] }, "fargene": { diff --git a/modules/nf-core/deepbgc/pipeline/main.nf b/modules/nf-core/deepbgc/pipeline/main.nf index 9cc22708..fc72d238 100644 --- a/modules/nf-core/deepbgc/pipeline/main.nf +++ b/modules/nf-core/deepbgc/pipeline/main.nf @@ -12,17 +12,17 @@ process DEEPBGC_PIPELINE { path(db) output: - tuple val(meta), path("${prefix}/README.txt") , optional: true, emit: readme - tuple val(meta), path("${prefix}/LOG.txt") , emit: log - tuple val(meta), path("${prefix}/${genome.baseName}.antismash.json") , optional: true, emit: json - tuple val(meta), path("${prefix}/${genome.baseName}.bgc.gbk") , optional: true, emit: bgc_gbk - tuple val(meta), path("${prefix}/${genome.baseName}.bgc.tsv") , optional: true, emit: bgc_tsv - tuple val(meta), path("${prefix}/${genome.baseName}.full.gbk") , optional: true, emit: full_gbk - tuple val(meta), path("${prefix}/${genome.baseName}.pfam.tsv") , optional: true, emit: pfam_tsv - tuple val(meta), path("${prefix}/evaluation/${genome.baseName}.bgc.png") , optional: true, emit: bgc_png - tuple val(meta), path("${prefix}/evaluation/${genome.baseName}.pr.png") , optional: true, emit: pr_png - tuple val(meta), path("${prefix}/evaluation/${genome.baseName}.roc.png") , optional: true, emit: roc_png - tuple val(meta), path("${prefix}/evaluation/${genome.baseName}.score.png") , optional: true, emit: score_png + tuple val(meta), path("${prefix}/README.txt") , optional: true, emit: readme + tuple val(meta), path("${prefix}/LOG.txt") , emit: log + tuple val(meta), path("${prefix}/${prefix}.antismash.json") , optional: true, emit: json + tuple val(meta), path("${prefix}/${prefix}.bgc.gbk") , optional: true, emit: bgc_gbk + tuple val(meta), path("${prefix}/${prefix}.bgc.tsv") , optional: true, emit: bgc_tsv + tuple val(meta), path("${prefix}/${prefix}.full.gbk") , optional: true, emit: full_gbk + tuple val(meta), path("${prefix}/${prefix}.pfam.tsv") , optional: true, emit: pfam_tsv + tuple val(meta), path("${prefix}/evaluation/${prefix}.bgc.png") , optional: true, emit: bgc_png + tuple val(meta), path("${prefix}/evaluation/${prefix}.pr.png") , optional: true, emit: pr_png + tuple val(meta), path("${prefix}/evaluation/${prefix}.roc.png") , optional: true, emit: roc_png + tuple val(meta), path("${prefix}/evaluation/${prefix}.score.png"), optional: true, emit: score_png path "versions.yml" , emit: versions when: @@ -43,6 +43,34 @@ process DEEPBGC_PIPELINE { mv "${genome.baseName}/" "${prefix}/" fi + for i in \$(find -name '${genome.baseName}*' -type f); do + mv \$i \${i/${genome.baseName}/${prefix}}; + done + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + deepbgc: \$(echo \$(deepbgc info 2>&1 /dev/null/ | grep 'version' | cut -d " " -f3) ) + prodigal: \$(prodigal -v 2>&1 | sed -n 's/Prodigal V\\(.*\\):.*/\\1/p') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + """ + mkdir -p ${prefix}/evaluation + touch ${prefix}/README.txt + touch ${prefix}/LOG.txt + touch ${prefix}/${prefix}.antismash.json + touch ${prefix}/${prefix}.bgc.gbk + touch ${prefix}/${prefix}.bgc.tsv + touch ${prefix}/${prefix}.full.gbk + touch ${prefix}/${prefix}.pfam.tsv + touch ${prefix}/evaluation/${prefix}.bgc.png + touch ${prefix}/evaluation/${prefix}.pr.png + touch ${prefix}/evaluation/${prefix}.roc.png + touch ${prefix}/evaluation/${prefix}.score.png + cat <<-END_VERSIONS > versions.yml "${task.process}": deepbgc: \$(echo \$(deepbgc info 2>&1 /dev/null/ | grep 'version' | cut -d " " -f3) ) diff --git a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test new file mode 100644 index 00000000..190b7e8f --- /dev/null +++ b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test @@ -0,0 +1,116 @@ +nextflow_process { + + name "Test Process DEEPBGC_PIPELINE" + script "../main.nf" + process "DEEPBGC_PIPELINE" + + tag "modules" + tag "modules_nfcore" + tag "deepbgc" + tag "deepbgc/pipeline" + tag "deepbgc/download" + tag "gunzip" + tag "prodigal" + + setup { + run("DEEPBGC_DOWNLOAD") { + script "../..//download/main.nf" + process { + """ + """ + } + } + run("GUNZIP") { + script "../../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test_gbk', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + ]) + """ + } + } + run("PRODIGAL") { + script "../../../prodigal/main.nf" + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'gbk' + """ + } + } + } + + test("deepbgc pipeline gbk - bacteroides fragilis - test1_contigs.fa.gz") { + + when { + process { + """ + input [0] = PRODIGAL.out.gene_annotations + input [1] = DEEPBGC_DOWNLOAD.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.versions).match("gbk_versions") }, + { assert snapshot(process.out.json).match("gbk_json") }, + { assert path(process.out.log.get(0).get(1)).exists() }, + { assert path(process.out.bgc_gbk.get(0).get(1)).exists() }, + { assert path(process.out.full_gbk.get(0).get(1)).exists() } + ) + } + + } + + test("deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz") { + + when { + process { + """ + input [0] = GUNZIP.out.gunzip + input [1] = DEEPBGC_DOWNLOAD.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.versions).match("fa_versions") }, + { assert snapshot(process.out.bgc_gbk).match("fa_bgc_gbk") }, + { assert snapshot(process.out.bgc_png).match("fa_bgc_png") }, + { assert snapshot(process.out.score_png).match("fa_score_png") }, + { assert snapshot(process.out.pfam_tsv).match("fa_pfam_tsv") }, + { assert path(process.out.json.get(0).get(1)).exists() }, + { assert path(process.out.log.get(0).get(1)).exists() }, + { assert path(process.out.bgc_tsv.get(0).get(1)).exists() }, + { assert path(process.out.full_gbk.get(0).get(1)).exists() } + ) + } + } + + test("deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz - stub") { + options "-stub" + when { + process { + """ + input [0] = GUNZIP.out.gunzip + input [1] = DEEPBGC_DOWNLOAD.out.db + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + +} + diff --git a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap new file mode 100644 index 00000000..ef64db97 --- /dev/null +++ b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test.snap @@ -0,0 +1,331 @@ +{ + "gbk_versions": { + "content": [ + [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2023-12-01T18:29:41.728695197" + }, + "fa_bgc_png": { + "content": [ + [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.png:md5,f4a0fc6cd260e2d7ad16f7a1fa103f96" + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-03T16:29:32.389704368" + }, + "deepbgc pipeline fa - bacteroides fragilis - test1_contigs.fa.gz - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "README.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "LOG.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.score.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" + ], + "2": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.antismash.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "3": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.full.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pfam.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "8": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pr.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.roc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "bgc_gbk": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "bgc_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "bgc_tsv": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "full_gbk": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.full.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "json": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.antismash.json:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "log": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "LOG.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "pfam_tsv": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pfam.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "pr_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pr.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "readme": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "README.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "roc_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.roc.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "score_png": [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.score.png:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-03T16:32:11.354631831" + }, + "fa_score_png": { + "content": [ + [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.score.png:md5,572e8882031f667580d8c8e13c2cbb91" + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-03T16:29:32.401051746" + }, + "fa_pfam_tsv": { + "content": [ + [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.pfam.tsv:md5,1179eb4e6df0c83aaeec18d7d34e7524" + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-03T16:29:32.411632144" + }, + "gbk_json": { + "content": [ + [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.antismash.json:md5,889ac1efb6a9a7d7b8c65e4cd2233bba" + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-03T16:25:25.861672633" + }, + "fa_versions": { + "content": [ + [ + "versions.yml:md5,988a1db70bd9e95ad22c25b4d6d40e6e" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.1" + }, + "timestamp": "2023-12-01T18:44:16.352023677" + }, + "fa_bgc_gbk": { + "content": [ + [ + [ + { + "id": "test_gbk", + "single_end": false + }, + "test_gbk.bgc.gbk:md5,7fc70dd034903622dae273bf71b402f2" + ] + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-03T16:29:32.383560585" + } +} \ No newline at end of file diff --git a/modules/nf-core/deepbgc/pipeline/tests/tags.yml b/modules/nf-core/deepbgc/pipeline/tests/tags.yml new file mode 100644 index 00000000..c6c4e11d --- /dev/null +++ b/modules/nf-core/deepbgc/pipeline/tests/tags.yml @@ -0,0 +1,2 @@ +deepbgc/pipeline: + - "modules/nf-core/deepbgc/pipeline/**" From aa19d6053963baebbbb60992c7bc46899a9bdca6 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 6 Jun 2024 13:56:49 +0200 Subject: [PATCH 178/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index d3ec6b99..73d0cc3c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -26,6 +26,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) +- [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names. (by @jfy133, @jasmezz) ### `Dependencies` From fbc3061d2b6f2f01f8ebb3da69f8f29ca09bb37e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 7 Jun 2024 14:05:24 +0200 Subject: [PATCH 179/341] Adding warning for missing deepbgc output, need only to add meta.id --- subworkflows/local/bgc.nf | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 455e7719..31d900ee 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -99,7 +99,10 @@ workflow BGC { DEEPBGC_PIPELINE ( fastas, ch_deepbgc_database) ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) - ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) + + if ( params.bgc_skip_antismash && params.bgc_skip_gecco && !params.bgc_skip_deepbgc ) { + DEEPBGC_PIPELINE.out.bgc_tsv.collect{it[1]}.ifEmpty(log.warn("[nf-core/funcscan] No hits found by DeepBGC; comBGC summary tool will not be run for sample ${DEEPBGC_PIPELINE.out.bgc_tsv.collect{it[0]}}.")) // TODO: Trying to insert meta.id in the end of the warning string + } } // GECCO From 8d360b46ff6bb161bcff025859bec3f98a5c7e8c Mon Sep 17 00:00:00 2001 From: aibrahim Date: Mon, 10 Jun 2024 11:46:47 +0200 Subject: [PATCH 180/341] add reviewer suggestions --- CHANGELOG.md | 2 +- docs/output.md | 16 ++++----- docs/usage.md | 4 +-- nextflow_schema.json | 58 +++++++++++++++++--------------- subworkflows/local/amp.nf | 7 ++-- subworkflows/local/annotation.nf | 2 +- 6 files changed, 45 insertions(+), 44 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index f561b002..66db33cc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,7 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1. (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) -- [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPCOMBI and exchanged it with full suit of AMPCOMBI2 submodules (by @darcy220606) +- [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suit of AMPcombi2 submodules. (by @darcy220606) ### `Fixed` diff --git a/docs/output.md b/docs/output.md index 3d5b0622..084b90d3 100644 --- a/docs/output.md +++ b/docs/output.md @@ -97,7 +97,7 @@ Biosynthetic Gene Clusters (BGCs): Output Summaries: -- [AMPcombi](#ampcombi) – summary and report of antimicrobial peptide gene output from various detection tools. +- [AMPcombi](#ampcombi) – summary report of antimicrobial peptide gene output from various detection tools. - [hAMRonization](#hamronization) – summary of antimicrobial resistance gene output from various detection tools. - [comBGC](#combgc) – summary of biosynthetic gene cluster output from various detection tools. - [MultiQC](#multiqc) – report of all software and versions used in the pipeline. @@ -450,14 +450,14 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation - `ampcombi/` - `Ampcombi_summary.tsv`: tab-separated table containing the concatenated and filtered results from each AMPcombi summary table. This is the output given when the taxonomic classification is not activated (pipeline default). - - `Ampcombi_parse_tables.log`:log file containing the run information from AMPcombi submodule `ampcombi2/parsetables`. - - `Ampcombi_complete.log`:log file containing the run information from AMPcombi submodule `ampcombi2/complete`. + - `Ampcombi_parse_tables.log`: log file containing the run information from AMPcombi submodule `ampcombi2/parsetables` + - `Ampcombi_complete.log`: log file containing the run information from AMPcombi submodule `ampcombi2/complete` - `Ampcombi_summary_cluster.tsv`: tab-separated table containing the clustered AMP hits. This is the output given when the taxonomic classification is not activated (pipeline default). - - `Ampcombi_summary_cluster_representative_seq.tsv`: tab-separated table containing the representative sequence of each cluster. This can be used in AMPcombi for constructing 3D structures using ColabFold. For more details on how to do this, please refer to [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). - - `Ampcombi_cluster.log`:log file containing the run information from AMPcombi submodule `ampcombi2/cluster`. + - `Ampcombi_summary_cluster_representative_seq.tsv`: tab-separated table containing the representative sequence of each cluster. This can be used in AMPcombi for constructing 3D structures using ColabFold. For more details on how to do this, please refer to the [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). + - `Ampcombi_cluster.log`: log file containing the run information from AMPcombi submodule `ampcombi2/cluster` - `ampcombi_complete_summary_taxonomy.tsv.gz`: summarised output from all AMP workflow tools with taxonomic assignment in compressed tsv format. This is the same output as `Ampcombi_summary_cluster.tsv` file but with taxonomic classification of the contig. - - `/contig_gbks`: contains all the contigsin gbk format that an AMP was found on using the custom parameters - - `/*_ampcombi.log`: a log file generated by ampcombi + - `/contig_gbks`: contains all the contigs in gbk format that an AMP was found on using the custom parameters + - `/*_ampcombi.log`: a log file generated by AMPcombi - `/*_ampcombi.tsv`: summarised output in tsv format for each sample - `/*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample - `/*_diamond_matches.txt*`: alignment file generated by DIAMOND for each sample @@ -506,7 +506,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation -[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (AMPIR, AMPLIFY, MACREL, and other non nf-core tools) into a single table and aligns the hits against a reference AMP database for functional and taxonomic classification. It assigns the physiochemical properties, e.g., hydrophobicity, molecular weight, etc using the [Biopython toolkit](https://github.com/biopython/biopython). Additionally, it clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). For further filtering for AMP with signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). +[AMPcombi](https://github.com/Darcy220606/AMPcombi) summarizes the results of **antimicrobial peptide (AMP)** prediction tools (ampir, AMPlify, Macrel, and other non-nf-core tools) into a single table and aligns the hits against a reference AMP database for functional and taxonomic classification. It assigns the physiochemical properties (e.g. hydrophobicity, molecular weight) using the [Biopython toolkit](https://github.com/biopython/biopython). Additionally, it clusters the resulting AMP hits from all samples using [MMseqs2](https://github.com/soedinglab/MMseqs2). For further filtering for AMPs with signaling peptides, the output file `Ampcombi_summary_cluster.tsv` or `ampcombi_complete_summary_taxonomy.tsv.gz` can be used downstream as detailed [here](https://github.com/Darcy220606/AMPcombi/blob/main/README.md). #### hAMRonization diff --git a/docs/usage.md b/docs/usage.md index 0acd3bf4..e1b1c960 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -167,14 +167,14 @@ You should place all HMMs in a directory and supply them e.g. to AMP models: ### ampcombi -For ampcombi, nf-core/funcscan by default will download the day's version of [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [ampcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: +For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: ```bash --amp_ampcombi_db '/// ``` :::warning -When the annotation is run with Prodigal, the resulting `.gbk` file passed to ampcombi will not be processed (i.e., the contig names will not be extracted) and end the pipeline run due to incompatibility issues. Therefore, the pipeline will automatically run Pyrodigal instead, if the `--run_annotation_tool prodigal --run_amp_screening`. +The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. ::: ### AMRFinderPlus diff --git a/nextflow_schema.json b/nextflow_schema.json index 3cbbd128..79d5c57c 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -373,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -394,7 +394,7 @@ }, "annotation_prokka_evalue": { "type": "number", - "default": 1e-6, + "default": 0.000001, "description": "Minimum e-value cut-off.", "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -630,7 +630,7 @@ "amp_ampcombi2_parsetables": { "title": "AMP: ampcombi2 parsetables", "type": "object", - "description": "AntiMicrobial Peptides parsing, filtering, and annotating submodule of AMPCOMBI2", + "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2", "default": "", "properties": { "amp_ampcombi_db": { @@ -649,36 +649,36 @@ "amp_ampcombi_parsetables_aalength": { "type": "integer", "default": 100, - "description": "Filter out all aminoacid fragments less than this number.", - "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from teh final AMPcombi table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", + "description": "Filter out all amino acid fragments shorter than this number.", + "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", "fa_icon": "fas fa-ruler" }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", "default": 5.0, - "description": "Remove all DRAMP annotations that have an evalue more than this value.", - "help_text": "This e-value is used as a cut-off for the annotations from diamond alignment step. By default it's from the DRAMP database. Any E-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", + "description": "Remove all DRAMP annotations that have an e-value greater than this value.", + "help_text": "This e-value is used as a cut-off for the annotations from the internal Diamond alignment step (against the DRAMP database by default). Any e-value below this value will only remove the DRAMP classification and not the entire hit.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--db_evalue`", "fa_icon": "fas fa-sort-numeric-down" }, "amp_ampcombi_parsetables_hmmevalue": { "type": "number", "default": 0.06, "description": "Retain HMM hits that have an e-value lower than this.", - "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", + "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", "fa_icon": "fas fa-sort-numeric-up" }, "amp_ampcombi_parsetables_windowstopcodon": { "type": "integer", "default": 60, "description": "Assign the number of codons used to look for stop codons, upstream and downstream of the AMP hit.", - "help_text": "This assigns the length of the window size required to look for stop codons downstream and upstream of the CDS hits. In the default case, it walks 10 codons downstream and upstream of the AMP hit and writes whether a stop codon was found.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_stop_codon`", + "help_text": "This assigns the length of the window size required to look for stop codons downstream and upstream of the CDS hits. In the default case, it looks 10 codons downstream and upstream of the AMP hit and reports whether a stop codon was found.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_stop_codon`", "fa_icon": "fas fa-stop-circle" }, "amp_ampcombi_parsetables_windowtransport": { "type": "integer", "default": 11, "description": "Assign the number of CDSs upstream and downstream of the AMP to look for a transport protein.", - "help_text": "This assigns the length of the window size required to look for a 'transporter' e.g. ABC transporter downstream and upstream of the CDS hits. This is done on CDS classification level.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_transporter`", + "help_text": "This assigns the length of the window size required to look for a 'transporter' (e.g. ABC transporter) downstream and upstream of the CDS hits. This is done on CDS classification level.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_transporter`", "fa_icon": "fas fa-car-side" }, "amp_ampcombi_parsetables_removehitswostopcodons": { @@ -691,28 +691,28 @@ "type": "string", "default": ".ampir.tsv", "description": "Assigns the file extension used to identify AMPIR output.", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_amplify": { "type": "string", "default": ".amplify.tsv", "description": "Assigns the file extension used to identify AMPLIFY output.", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_macrel": { "type": "string", "default": ".macrel.prediction", "description": "Assigns the file extension used to identify MACREL output.", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_hmmsearch": { "type": "string", "default": ".hmmer_hmmsearch.txt", "description": "Assigns the file extension used to identify HMMER/HMMSEARCH output.", - "help_text": "Assigns the ending of the input files -file extension- to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", "fa_icon": "fas fa-address-card" } }, @@ -728,14 +728,14 @@ "type": "number", "default": 0.0, "description": "MMseqs2 coverage mode.", - "help_text": "This assigns the cov. mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", + "help_text": "This assigns the coverage mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More details can be found in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_cov_mode`", "fa_icon": "far fa-circle" }, "amp_ampcombi_cluster_sensitivity": { "type": "number", "default": 4.0, - "description": "Remove hits that have no stop codon upstream and downstream of the AMP", - "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", + "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", + "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", "fa_icon": "fas fa-balance-scale-left" }, "amp_ampcombi_cluster_minmembers": { @@ -749,27 +749,27 @@ "type": "number", "default": 1.0, "description": "MMseqs2 clustering mode.", - "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", + "help_text": "This assigns the cluster mode to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_mode`", "fa_icon": "fas fa-circle" }, "amp_ampcombi_cluster_coverage": { "type": "number", "default": 0.8, "description": "MMseqs2 alignment coverage.", - "help_text": "This assigns the coverage to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in[MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_coverage`", + "help_text": "This assigns the coverage to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in[MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_coverage`", "fa_icon": "far fa-arrow-alt-circle-right" }, "amp_ampcombi_cluster_seqid": { "type": "number", "default": 0.4, "description": "MMseqs2 sequence identity.", - "help_text": "This assigns the cluster sequnece identity to the MMseqs2 cluster module. This determines how AMPs are grouped intoclusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_seq_id`", + "help_text": "This assigns the cluster sequence identity to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_seq_id`", "fa_icon": "far fa-address-card" }, "amp_ampcombi_cluster_removesingletons": { "type": "boolean", "description": "Remove any hits that formed a single member cluster.", - "help_text": "Removes any AMP hits that formed a single member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", + "help_text": "Removes any AMP hits that formed a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", "fa_icon": "fas fa-book-dead" } } @@ -981,13 +981,15 @@ "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-ad", + "default": false }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." + "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", + "default": false }, "arg_rgi_alignmenttool": { "type": "string", @@ -1001,17 +1003,18 @@ "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", - "fa_icon": "far fa-hand-scissors" + "fa_icon": "far fa-hand-scissors", + "default": false }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", - "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", + "default": false, "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { "type": "boolean", - "description": "Include screening of low quality contigs for partial genes.", + "default": false, "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", "fa_icon": "fas fa-angle-double-down" }, @@ -1272,10 +1275,9 @@ "help_text": "Specify the number of consecutive genes a hit must have to be considered a part of a possible BGC region during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--cds`" }, "bgc_gecco_pfilter": { - "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 1e-9, + "default": 0.000000001, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index e1401842..872e8c41 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -27,7 +27,6 @@ workflow AMP { ch_ampresults_for_ampcombi = Channel.empty() ch_ampcombi_summaries = Channel.empty() ch_macrel_faa = Channel.empty() - //ch_ampcombi_input_db = Channel.empty() // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution @@ -90,7 +89,7 @@ workflow AMP { AMP_HMMER_HMMSEARCH ( ch_in_for_amp_hmmsearch ) ch_versions = ch_versions.mix( AMP_HMMER_HMMSEARCH.out.versions ) AMP_GUNZIP_HMMER_HMMSEARCH ( AMP_HMMER_HMMSEARCH.out.output ) - ch_versions = ch_versions.mix( AMP_GUNZIP_HMMER_HMMSEARCH.out.versions ) + ch_versions = ch_versions.mix( AMP_GUNZIP_HMMER_HMMSEARCH.out.versions ) ch_AMP_GUNZIP_HMMER_HMMSEARCH = AMP_GUNZIP_HMMER_HMMSEARCH.out.gunzip .map { meta, file -> [ [id: meta.id], file ] @@ -110,12 +109,12 @@ workflow AMP { } if ( params.amp_ampcombi_db != null ) { - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, params.amp_ampcombi_db ) } else { DRAMP_DOWNLOAD() ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db ) } ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index 0216b5ee..0418f337 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -24,7 +24,7 @@ workflow ANNOTATION { if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) || ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) ) { // Need to use pyrodigal for antiSMASH / AMP workflow because prodigal GBK annotation format is incompatible with antiSMASH/AMPcombi. - if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { + if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") } else if ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) { log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") From b9f7ce2e05e543f05314895bfa336e3675d66c0c Mon Sep 17 00:00:00 2001 From: aibrahim Date: Mon, 10 Jun 2024 11:52:12 +0200 Subject: [PATCH 181/341] fix schema --- nextflow_schema.json | 1 + 1 file changed, 1 insertion(+) diff --git a/nextflow_schema.json b/nextflow_schema.json index 79d5c57c..b358e1cd 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1275,6 +1275,7 @@ "help_text": "Specify the number of consecutive genes a hit must have to be considered a part of a possible BGC region during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--cds`" }, "bgc_gecco_pfilter": { + "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", "default": 0.000000001, From e00a9680f326cb8fd0af32a365027f18ed7fc6db Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 10 Jun 2024 12:08:22 +0200 Subject: [PATCH 182/341] Print warning if no hits found by BGC tools --- subworkflows/local/bgc.nf | 81 +++++++++++++++++++++++++++++---------- workflows/funcscan.nf | 4 +- 2 files changed, 62 insertions(+), 23 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 31d900ee..d2d3d9b6 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -99,10 +99,7 @@ workflow BGC { DEEPBGC_PIPELINE ( fastas, ch_deepbgc_database) ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) - - if ( params.bgc_skip_antismash && params.bgc_skip_gecco && !params.bgc_skip_deepbgc ) { - DEEPBGC_PIPELINE.out.bgc_tsv.collect{it[1]}.ifEmpty(log.warn("[nf-core/funcscan] No hits found by DeepBGC; comBGC summary tool will not be run for sample ${DEEPBGC_PIPELINE.out.bgc_tsv.collect{it[0]}}.")) // TODO: Trying to insert meta.id in the end of the warning string - } + ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) } // GECCO @@ -151,28 +148,72 @@ workflow BGC { } // COMBGC - COMBGC ( ch_bgcresults_for_combgc ) - ch_versions = ch_versions.mix( COMBGC.out.versions ) - // COMBGC concatenation - if ( !params.run_taxa_classification ) { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) + // Print warning if BGC tools find no hits + if ( !params.bgc_skip_antismash && !params.bgc_skip_deepbgc && !params.bgc_skip_gecco ) { // If all BGC tools are executed but find no hits + DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( + ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( + GECCO_RUN.out.gbk.ifEmpty ( + DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there + .filter { + meta, gbk -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + ) + ) + } else if ( !params.bgc_skip_antismash && !params.bgc_skip_deepbgc ) { + ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( + DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( + DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there + .filter { + meta, gbk -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + ) + } else if ( !params.bgc_skip_antismash && !params.bgc_skip_gecco ) { + ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( + GECCO_RUN.out.gbk.ifEmpty ( + GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there + .filter { + meta, tsv -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + ) + } else if ( !params.bgc_skip_antismash ) { + ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( + ANTISMASH_ANTISMASHLITE.out.gbk_input + .filter { + meta, tsv -> // AntiSMASH gbk_input always exists, take meta from there + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) } else { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', keepHeader:true ) - } + COMBGC ( ch_bgcresults_for_combgc ) + ch_versions = ch_versions.mix( COMBGC.out.versions ) - // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + // COMBGC concatenation + if ( !params.run_taxa_classification ) { + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) + } else { + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', keepHeader:true ) + } - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) + // MERGE_TAXONOMY + if ( params.run_taxa_classification ) { - ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) - .combine(MERGE_TAXONOMY_COMBGC.out.tsv) + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() + MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) + ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) - BGC_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) + ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) + .combine(MERGE_TAXONOMY_COMBGC.out.tsv) + + BGC_TABIX_BGZIP( ch_tabix_input ) + ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) + } } emit: diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 7dd7d98f..e0a8cac5 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -122,7 +122,7 @@ workflow FUNCSCAN { */ // Some tools require annotated FASTAs - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash ) ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) ) { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files ) @@ -362,8 +362,6 @@ workflow FUNCSCAN { ) ) - ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]}.ifEmpty([]) ) - MULTIQC ( ch_multiqc_files.collect(), ch_multiqc_config.toList(), From 3fb1dae0b87a9e3c3fb7374063d4eb82f97ca03b Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 10 Jun 2024 13:32:21 +0200 Subject: [PATCH 183/341] Add missing if-else statements; add comments --- subworkflows/local/bgc.nf | 40 ++++++++++++++++++++++++++++++++------- 1 file changed, 33 insertions(+), 7 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index d2d3d9b6..672c872b 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -157,37 +157,63 @@ workflow BGC { DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there .filter { meta, gbk -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + log.warn("[nf-core/funcscan] BGC workflow: No hits found by DeepBGC, antiSMASH, and GECCO; comBGC summary tool will not be run for sample ${meta.id}.") } ) ) ) - } else if ( !params.bgc_skip_antismash && !params.bgc_skip_deepbgc ) { + } else if ( !params.bgc_skip_antismash && !params.bgc_skip_gecco ) { // If only antiSMASH and GECCO are executed but find no hits + ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( + GECCO_RUN.out.gbk.ifEmpty ( + GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there + .filter { + meta, tsv -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by antiSMASH and GECCO; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + ) + } else if ( !params.bgc_skip_antismash && !params.bgc_skip_deepbgc ) { // If only antiSMASH and DeepBGC are executed but find no hits ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there .filter { meta, gbk -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + log.warn("[nf-core/funcscan] BGC workflow: No hits found by antiSMASH and DeepBGC; comBGC summary tool will not be run for sample ${meta.id}.") } ) ) - } else if ( !params.bgc_skip_antismash && !params.bgc_skip_gecco ) { + } else if ( !params.bgc_skip_gecco && !params.bgc_skip_deepbgc ) { // If only GECCO and DeepBGC are executed but find no hits ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( GECCO_RUN.out.gbk.ifEmpty ( GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there .filter { meta, tsv -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + log.warn("[nf-core/funcscan] BGC workflow: No hits found by GECCO and DeepBGC; comBGC summary tool will not be run for sample ${meta.id}.") } ) ) - } else if ( !params.bgc_skip_antismash ) { + } else if ( !params.bgc_skip_deepbgc ) { // If only DeepBGC is executed but finds no hits + DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( + DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there + .filter { + meta, gbk -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by DeepBGC; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + } else if ( !params.bgc_skip_gecco ) { // If only GECCO is executed but finds no hits + GECCO_RUN.out.gbk.ifEmpty ( + GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there + .filter { + meta, tsv -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by GECCO; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + } else if ( !params.bgc_skip_antismash ) { // If only antiSMASH is executed but finds no hits ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( ANTISMASH_ANTISMASHLITE.out.gbk_input .filter { meta, tsv -> // AntiSMASH gbk_input always exists, take meta from there - log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + log.warn("[nf-core/funcscan] BGC workflow: No hits found by antiSMASH; comBGC summary tool will not be run for sample ${meta.id}.") } ) } else { From ae223f903efd0a3ae28c4a90a524b1e2ff997874 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:49:18 +0200 Subject: [PATCH 184/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 1 + 1 file changed, 1 insertion(+) diff --git a/nextflow_schema.json b/nextflow_schema.json index b358e1cd..4ae09170 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1009,6 +1009,7 @@ "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", + "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", "default": false, "fa_icon": "fas fa-hand-scissors" }, From 637b7396525f053c513d1da073521e4a365d4a0c Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:49:38 +0200 Subject: [PATCH 185/341] Update nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 1 + 1 file changed, 1 insertion(+) diff --git a/nextflow_schema.json b/nextflow_schema.json index 4ae09170..c3b49d14 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1015,6 +1015,7 @@ }, "arg_rgi_lowquality": { "type": "boolean", + "description": "Include screening of low quality contigs for partial genes.", "default": false, "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", "fa_icon": "fas fa-angle-double-down" From f7ba1dcb96cedf89f375d536bcd0fe58b8ff9f8f Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:50:00 +0200 Subject: [PATCH 186/341] Update subworkflows/local/amp.nf Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- subworkflows/local/amp.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 872e8c41..c4827ba1 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -20,7 +20,7 @@ workflow AMP { fastas // tuple val(meta), path(contigs) faas // tuple val(meta), path(PROKKA/PRODIGAL.out.faa) tsvs // tuple val(meta), path(MMSEQS_CREATETSV.out.tsv) - gbks // tuple val(meta), path(ANNOTATION/ANNOTATION_TOOL.out.gbk) + gbks // tuple val(meta), path(ANNOTATION_ANNOTATION_TOOL.out.gbk) main: ch_versions = Channel.empty() From 1fbcd821007ecded9df31d3090bba56530ac266d Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:50:11 +0200 Subject: [PATCH 187/341] Update subworkflows/local/amp.nf Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- subworkflows/local/amp.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index c4827ba1..e6ecb6b1 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -114,7 +114,7 @@ workflow AMP { DRAMP_DOWNLOAD() ch_versions = ch_versions.mix( DRAMP_DOWNLOAD.out.versions ) ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db - AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db ) + AMPCOMBI2_PARSETABLES ( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_input_for_ampcombi.gbk, ch_ampcombi_input_db ) } ch_versions = ch_versions.mix( AMPCOMBI2_PARSETABLES.out.versions ) From f99593f0cc8824009297a118d64fe7f7b5ffc39b Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:50:21 +0200 Subject: [PATCH 188/341] Update subworkflows/local/annotation.nf Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- subworkflows/local/annotation.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index 0418f337..a431885b 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -25,9 +25,9 @@ workflow ANNOTATION { if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) || ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) ) { // Need to use pyrodigal for antiSMASH / AMP workflow because prodigal GBK annotation format is incompatible with antiSMASH/AMPcombi. if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run Prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") } else if ( params.annotation_tool == "prodigal" && params.run_amp_screening == true ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with AMPcombi. If you specifically wish to run Prodigal instead, please skip AMP workflow or provide a pre-annotated GBK file in the samplesheet.") } PYRODIGAL ( fasta, "gbk" ) From 8ca2ce1c4bb5132d9a12390246d3e122212fda87 Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:50:43 +0200 Subject: [PATCH 189/341] Update CHANGELOG.md Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 66db33cc..374b145c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,7 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1. (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) -- [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suit of AMPcombi2 submodules. (by @darcy220606) +- [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) ### `Fixed` From edd175f1b0eee141c84a6892644de1134922086e Mon Sep 17 00:00:00 2001 From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com> Date: Tue, 11 Jun 2024 14:50:56 +0200 Subject: [PATCH 190/341] Update docs/usage.md Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index e1b1c960..0e6463f4 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -165,7 +165,7 @@ You should place all HMMs in a directory and supply them e.g. to AMP models: --amp_hmmsearch_models '////*.hmm' ``` -### ampcombi +### AMPcombi For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: From f6b792e7ababdfa4d3d4320449c41ead75a0ef5a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 12 Jun 2024 13:47:43 +0200 Subject: [PATCH 191/341] Alternative way of warning if no BGC hits are found --- subworkflows/local/bgc.nf | 86 +++++++-------------------------------- 1 file changed, 14 insertions(+), 72 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 672c872b..b4fcf3dc 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -80,6 +80,9 @@ workflow BGC { meta, files -> [meta, files.flatten()] } + ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( + ch_antismashresults_for_combgc = Channel.empty() + ) ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_antismashresults_for_combgc ) } @@ -148,77 +151,17 @@ workflow BGC { } // COMBGC - - // Print warning if BGC tools find no hits - if ( !params.bgc_skip_antismash && !params.bgc_skip_deepbgc && !params.bgc_skip_gecco ) { // If all BGC tools are executed but find no hits - DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( - ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( - GECCO_RUN.out.gbk.ifEmpty ( - DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there - .filter { - meta, gbk -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by DeepBGC, antiSMASH, and GECCO; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - ) - ) - } else if ( !params.bgc_skip_antismash && !params.bgc_skip_gecco ) { // If only antiSMASH and GECCO are executed but find no hits - ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( - GECCO_RUN.out.gbk.ifEmpty ( - GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there - .filter { - meta, tsv -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by antiSMASH and GECCO; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - ) - } else if ( !params.bgc_skip_antismash && !params.bgc_skip_deepbgc ) { // If only antiSMASH and DeepBGC are executed but find no hits - ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( - DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( - DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there - .filter { - meta, gbk -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by antiSMASH and DeepBGC; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - ) - } else if ( !params.bgc_skip_gecco && !params.bgc_skip_deepbgc ) { // If only GECCO and DeepBGC are executed but find no hits - ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( - GECCO_RUN.out.gbk.ifEmpty ( - GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there - .filter { - meta, tsv -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by GECCO and DeepBGC; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - ) - } else if ( !params.bgc_skip_deepbgc ) { // If only DeepBGC is executed but finds no hits - DEEPBGC_PIPELINE.out.bgc_tsv.ifEmpty( - DEEPBGC_PIPELINE.out.bgc_gbk // DeepBGC GBK output always exists, take meta from there - .filter { - meta, gbk -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by DeepBGC; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - } else if ( !params.bgc_skip_gecco ) { // If only GECCO is executed but finds no hits - GECCO_RUN.out.gbk.ifEmpty ( - GECCO_RUN.out.genes // GECCO ".genes.tsv" output always exists, take meta from there - .filter { - meta, tsv -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by GECCO; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - } else if ( !params.bgc_skip_antismash ) { // If only antiSMASH is executed but finds no hits - ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( - ANTISMASH_ANTISMASHLITE.out.gbk_input - .filter { - meta, tsv -> // AntiSMASH gbk_input always exists, take meta from there - log.warn("[nf-core/funcscan] BGC workflow: No hits found by antiSMASH; comBGC summary tool will not be run for sample ${meta.id}.") - } - ) - } else { - COMBGC ( ch_bgcresults_for_combgc ) - ch_versions = ch_versions.mix( COMBGC.out.versions ) + COMBGC ( + ch_bgcresults_for_combgc + ) + + ch_bgcresults_for_combgc.ifEmpty( + fastas.filter { + meta, fna -> + log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + } + ) + ch_versions = ch_versions.mix( COMBGC.out.versions ) // COMBGC concatenation if ( !params.run_taxa_classification ) { @@ -240,7 +183,6 @@ workflow BGC { BGC_TABIX_BGZIP( ch_tabix_input ) ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) } - } emit: versions = ch_versions From 291b6aa8dd670d168e6aa1e5130b04ec7ce8b1a8 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 12 Jun 2024 13:49:24 +0200 Subject: [PATCH 192/341] Fix formatting --- subworkflows/local/bgc.nf | 36 +++++++++++++++++------------------- 1 file changed, 17 insertions(+), 19 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index b4fcf3dc..ce059673 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -151,9 +151,7 @@ workflow BGC { } // COMBGC - COMBGC ( - ch_bgcresults_for_combgc - ) + COMBGC ( ch_bgcresults_for_combgc ) ch_bgcresults_for_combgc.ifEmpty( fastas.filter { @@ -163,26 +161,26 @@ workflow BGC { ) ch_versions = ch_versions.mix( COMBGC.out.versions ) - // COMBGC concatenation - if ( !params.run_taxa_classification ) { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) - } else { - ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', keepHeader:true ) - } + // COMBGC concatenation + if ( !params.run_taxa_classification ) { + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', storeDir: "${params.outdir}/reports/combgc", keepHeader:true ) + } else { + ch_combgc_summaries = COMBGC.out.tsv.map{ it[1] }.collectFile( name: 'combgc_complete_summary.tsv', keepHeader:true ) + } - // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + // MERGE_TAXONOMY + if ( params.run_taxa_classification ) { - ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() - MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) - ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) + ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() + MERGE_TAXONOMY_COMBGC( ch_combgc_summaries, ch_mmseqs_taxonomy_list ) + ch_versions = ch_versions.mix( MERGE_TAXONOMY_COMBGC.out.versions ) - ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) - .combine(MERGE_TAXONOMY_COMBGC.out.tsv) + ch_tabix_input = Channel.of( [ 'id':'combgc_complete_summary_taxonomy' ] ) + .combine(MERGE_TAXONOMY_COMBGC.out.tsv) - BGC_TABIX_BGZIP( ch_tabix_input ) - ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) - } + BGC_TABIX_BGZIP( ch_tabix_input ) + ch_versions = ch_versions.mix( BGC_TABIX_BGZIP.out.versions ) + } emit: versions = ch_versions From 5c4ab48dac8579769c3eaef72b86878c23f80c6e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 12 Jun 2024 17:21:51 +0200 Subject: [PATCH 193/341] Fix snapshots --- tests/test_bakta.nf.test | 114 +++--- tests/test_bakta.nf.test.snap | 446 ++++------------------- tests/test_bgc_bakta.nf.test | 12 +- tests/test_bgc_bakta.nf.test.snap | 27 +- tests/test_bgc_prokka.nf.test | 14 +- tests/test_bgc_prokka.nf.test.snap | 29 +- tests/test_bgc_pyrodigal.nf.test | 12 +- tests/test_bgc_pyrodigal.nf.test.snap | 29 +- tests/test_nothing.nf.test | 4 - tests/test_nothing.nf.test.snap | 12 - tests/test_prokka.nf.test | 114 +++--- tests/test_prokka.nf.test.snap | 504 ++++---------------------- tests/test_pyrodigal.nf.test | 114 +++--- tests/test_pyrodigal.nf.test.snap | 504 ++++---------------------- 14 files changed, 463 insertions(+), 1472 deletions(-) delete mode 100644 tests/test_nothing.nf.test.snap diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test index 74c19713..23df5b02 100644 --- a/tests/test_bakta.nf.test +++ b/tests/test_bakta.nf.test @@ -21,17 +21,21 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir - { assert path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, - { assert path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, - { assert path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, - { assert path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR") }, - { assert path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv").text.contains("MKRKVFLSVLLALVSLISAAELRIVSGFDRSAFYNALASDNIEEINNQLNTIKTSSLSDREAFEGALLMKKAGLVTKAKDKLSLFKEGRKKLEASIKKDNANAEYCFLRLIIQEHAPKAVDYRNNIDHDSKLVKSNYKNLPSAVQQAIIDYSKKSKALKGLLP") }, - { assert path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa").text.contains("MKRKVFLSVLLALVSLISAAELRIVSGFDRSAFYNALASDNIEEINNQLNTIKTSSLSDREAFEGALLMKKAGLVTKAKDKLSLFKEGRKKLEASIKKDNANAEYCFLRLIIQEHAPKAVDYRNNIDHDSKLVKSNYKNLPSAVQQAIIDYSKKSKALKGLLP") }, + { assert snapshot( + path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), + path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), + path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa") + ).match("ampir") }, // AMPlify - { assert snapshot("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv").match("amplify_tsv_1-short") }, - { assert snapshot("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv").match("amplify_tsv_2-short") }, - { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, + { assert snapshot( + path("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv"), + path("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv"), + path("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv") + ).match("amplify") }, // HMMsearch { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, @@ -39,32 +43,36 @@ nextflow_pipeline { { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, // Macrel - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz").match("macrel_smorfs_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz").match("macrel_smorfs_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz").match("macrel_all_orfs_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz").match("macrel_all_orfs_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz").match("macrel_all_orfs_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz").match("macrel_amp_prediction_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz").match("macrel_amp_prediction_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz").match("macrel_amp_prediction_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/README.md").match("macrel_readme_file_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/README.md").match("macrel_readme_file_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/README.md").match("macrel_readme_file_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt").match("macrel_log_file_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, + { assert snapshot( + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), + path("$outputDir/amp/macrel/sample_1_short/README.md"), + path("$outputDir/amp/macrel/sample_2_short/README.md"), + path("$outputDir/amp/macrel/sample_2_long/README.md"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt") + ).match("macrel") }, // ampcombi { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible // DeepARG - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv").match("deeparg_daa_tsv_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv").match("deeparg_daa_tsv_2-long") }, - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG").match("deeparg_daa_arg_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG").match("deeparg_daa_arg_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG").match("deeparg_daa_sarg_2-long") }, + { assert snapshot( + path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG") + ).match("deeparg_tsv_ARG") }, { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, @@ -73,33 +81,41 @@ nextflow_pipeline { { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.txt").match("abricate_txt_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.txt").match("abricate_txt_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.txt").match("abricate_txt_2-long") }, + { assert snapshot( + path("$outputDir/arg/abricate/sample_1_short/sample_1_short.txt"), + path("$outputDir/arg/abricate/sample_2_short/sample_2_short.txt"), + path("$outputDir/arg/abricate/sample_2_long/sample_2_long.txt") + ) .match("abricate") }, // AMRFinderPlus - { assert snapshot("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv").match("amrfinderplus_tsv_1-short") }, - { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv").match("amrfinderplus_tsv_2-short") }, - { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv").match("amrfinderplus_tsv_2-long") }, + { assert snapshot( + path("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv") + ).match("amrfinderplus") }, // RGI - { assert snapshot("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt").match("rgi_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt").match("rgi_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt").match("rgi_txt_2-long") }, + { assert snapshot( + path("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt"), + path("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt"), + path("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt") + ).match("rgi") }, // fARGene - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_a/results_summary.txt").match("fargene_class_a_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_a/results_summary.txt").match("fargene_class_a_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_a/results_summary.txt").match("fargene_class_a_txt_2-long") }, - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-long") }, - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log").match("fargene_log_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log").match("fargene_log_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log").match("fargene_log_2-long") }, + { assert snapshot( + path("$outputDir/arg/fargene/sample_1_short/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_short/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_long/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_short/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_long/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1_short/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2_short/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2_long/fargene_analysis.log") + ).match("fargene") }, // hamronization - { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, ) } } diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap index 71c8d662..15c9c5e5 100644 --- a/tests/test_bakta.nf.test.snap +++ b/tests/test_bakta.nf.test.snap @@ -1,432 +1,132 @@ { - "amrfinderplus_tsv_1-short": { - "content": [ - "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.689486402" - }, - "macrel_all_orfs_1-short": { - "content": [ - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.464563333" - }, - "abricate_txt_2-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/deeparg/sample_2_short/sample_2_short.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.668540071" - }, - "macrel_smorfs_2-short": { - "content": [ - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.442736311" - }, - "macrel_readme_file_1-short": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.529437342" - }, - "deeparg_daa_sarg_2-long": { - "content": [ - "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.645899129" - }, - "deeparg_daa_arg_1-short": { - "content": [ - "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.625767105" - }, - "macrel_amp_prediction_2-short": { - "content": [ - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.509502141" - }, - "fargene_class_b_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.814121576" - }, - "macrel_log_file_2-short": { - "content": [ - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.572479826" - }, - "abricate_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/deeparg/sample_2_long/sample_2_long.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.679057169" - }, - "fargene_log_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.825881578" - }, - "amplify_tsv_1-short": { - "content": [ - "sample_1_short.tsv:md5,2433bc0083fc363c24c014379fc18ec8" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.40685565" - }, - "amplify_tsv_2-long": { - "content": [ - "sample_2_long.tsv:md5,afaf86a1ff4a43a3f46975af75376b33" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.424852347" - }, - "macrel_amp_prediction_2-long": { - "content": [ - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.519231253" - }, - "deeparg_daa_tsv_2-long": { - "content": [ - "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.615772926" - }, - "fargene_class_a_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_long/class_a/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.778593965" - }, - "deeparg_daa_tsv_1-short": { - "content": [ - "sample_1_short.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.594281701" - }, - "macrel_readme_file_2-long": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.550248446" - }, - "macrel_smorfs_2-long": { - "content": [ - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.453552839" - }, - "abricate_txt_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/deeparg/sample_1_short/sample_1_short.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.657772504" - }, - "macrel_readme_file_2-short": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.539678588" - }, - "fargene_class_a_txt_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_1_short/class_a/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.755031404" - }, "hamronization_summarize": { "content": [ "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.863489283" - }, - "macrel_smorfs_1-short": { - "content": [ - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.432770583" - }, - "fargene_class_b_txt_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.7905393" - }, - "macrel_amp_prediction_1-short": { - "content": [ - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.49855303" - }, - "amrfinderplus_tsv_2-short": { - "content": [ - "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.700295927" - }, - "amrfinderplus_tsv_2-long": { - "content": [ - "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.710989756" + "timestamp": "2024-06-12T17:09:05.318606577" }, - "rgi_txt_2-short": { + "abricate": { "content": [ - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + "sample_1_short.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2_short.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2_long.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.732803992" + "timestamp": "2024-06-12T17:09:05.258219081" }, - "macrel_all_orfs_2-long": { + "fargene": { "content": [ - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "fargene_analysis.log:md5,220bf08adcb2cc1d3d7a7d4ceaccdb42", + "fargene_analysis.log:md5,b549ab7710e97cd528a05abaaddb3427", + "fargene_analysis.log:md5,6197a2fccbd06934c84ee16c577d5837" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.488166295" + "timestamp": "2024-06-12T17:09:05.303856549" }, - "macrel_all_orfs_2-short": { - "content": [ - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.475508141" - }, - "fargene_log_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.851433476" - }, - "amplify_tsv_2-short": { - "content": [ - "sample_2_short.tsv:md5,e2e899c3730e5f44d35cf6af9bbf38ff" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.418934331" - }, - "deeparg_daa_tsv_2-short": { - "content": [ - "sample_2_short.align.daa.tsv:md5,238aa3eef0215ff18790d66e3ea13a47" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.605136482" - }, - "macrel_log_file_1-short": { - "content": [ - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.561370683" - }, - "rgi_txt_2-long": { + "rgi": { "content": [ + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.743855057" + "timestamp": "2024-06-12T17:09:05.290028286" }, - "rgi_txt_1-short": { + "deeparg_tsv_ARG": { "content": [ - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-28T15:25:44.721962277" - }, - "fargene_class_a_txt_2-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_short/class_a/results_summary.txt" + "sample_1_short.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short.align.daa.tsv:md5,238aa3eef0215ff18790d66e3ea13a47", + "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.766271909" + "timestamp": "2024-06-12T17:09:05.231557712" }, - "macrel_log_file_2-long": { + "ampir": { "content": [ - "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1_short.ampir.tsv:md5,3954b492f129cbee5bced9ee06a05251", + "sample_1_short.ampir.faa:md5,8fb90d4b5ae584b7495fbd347bd4920f", + "sample_2_short.ampir.tsv:md5,ef898a6b6e415bcf9e715da6c6865c84", + "sample_2_short.ampir.faa:md5,8d17fdb7707c2bb7145d8eb2a7291dd9", + "sample_2_long.ampir.tsv:md5,772999eb38752bb569405855330308f0", + "sample_2_long.ampir.faa:md5,7ed948ee92aa65d860286e041a266d04" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.583346318" + "timestamp": "2024-06-12T17:09:05.175805054" }, - "deeparg_daa_arg_2-short": { + "amplify": { "content": [ - "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + "sample_1_short.tsv:md5,2433bc0083fc363c24c014379fc18ec8", + "sample_2_short.tsv:md5,e2e899c3730e5f44d35cf6af9bbf38ff", + "sample_2_long.tsv:md5,afaf86a1ff4a43a3f46975af75376b33" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.635999107" + "timestamp": "2024-06-12T17:09:05.195446719" }, - "fargene_log_2-short": { + "macrel": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log" + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.839154121" + "timestamp": "2024-06-12T17:09:05.20907587" }, - "fargene_class_b_txt_2-short": { + "amrfinderplus": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/60d170ad1b69a33c73de0d3957ad3bd2/output/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt" + "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-28T15:25:44.802286167" + "timestamp": "2024-06-12T17:09:05.274247372" } } \ No newline at end of file diff --git a/tests/test_bgc_bakta.nf.test b/tests/test_bgc_bakta.nf.test index e07155a3..b2100cbf 100644 --- a/tests/test_bgc_bakta.nf.test +++ b/tests/test_bgc_bakta.nf.test @@ -22,21 +22,23 @@ nextflow_pipeline { // antiSMASH { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert snapshot(path("$outputDir/bgc/antismash/sample_2_long/css")).match("antismash_css") }, // parts of channel: html_accessory_files { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log - // deepBGC - { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + // DeepBGC + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, // channel: genes - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } // channel: features + { assert snapshot( + path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.features.tsv") // channel: features + ).match("gecco") } ) } } diff --git a/tests/test_bgc_bakta.nf.test.snap b/tests/test_bgc_bakta.nf.test.snap index cac63525..d65f8c13 100644 --- a/tests/test_bgc_bakta.nf.test.snap +++ b/tests/test_bgc_bakta.nf.test.snap @@ -1,14 +1,4 @@ { - "gecco_features": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/34ac17f0542ce1a0a47c7f38d3560b8a/output/bgc/gecco/sample_2_long.features" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-07T15:44:28.012202034" - }, "antismash_css": { "content": [ [ @@ -17,9 +7,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:44:27.985325303" + "timestamp": "2024-06-12T16:30:18.349501125" }, "deepbgc_bgc_gbk": { "content": [ @@ -27,18 +17,19 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:44:27.999099404" + "timestamp": "2024-06-12T16:30:18.378687548" }, - "gecco_tsv": { + "gecco": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/34ac17f0542ce1a0a47c7f38d3560b8a/output/bgc/gecco/sample_2_long.genes.tsv" + "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2_long.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:44:28.006310884" + "timestamp": "2024-06-12T16:30:18.404694725" } } \ No newline at end of file diff --git a/tests/test_bgc_prokka.nf.test b/tests/test_bgc_prokka.nf.test index 9a27b4ec..44828c3d 100644 --- a/tests/test_bgc_prokka.nf.test +++ b/tests/test_bgc_prokka.nf.test @@ -22,21 +22,23 @@ nextflow_pipeline { // antiSMASH { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert snapshot(path("$outputDir/bgc/antismash/sample_2_long/css")).match("antismash_css") }, // parts of channel: html_accessory_files { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('PROKKA_1') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('PROKKA_1') }, // channel: json_sideloading { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log - // deepBGC - { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + // DeepBGC + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, // channel: genes - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } // channel: features + { assert snapshot( + path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.features.tsv") // channel: features + ).match("gecco") } ) } } diff --git a/tests/test_bgc_prokka.nf.test.snap b/tests/test_bgc_prokka.nf.test.snap index 16629aef..10f85a18 100644 --- a/tests/test_bgc_prokka.nf.test.snap +++ b/tests/test_bgc_prokka.nf.test.snap @@ -1,14 +1,4 @@ { - "gecco_features": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/1492bc81b1890c8d79fb47e3f75b9dab/output/bgc/gecco/sample_2_long.features" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-07T15:13:06.365332654" - }, "antismash_css": { "content": [ [ @@ -17,9 +7,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:13:06.337410872" + "timestamp": "2024-06-12T16:06:37.879464917" }, "deepbgc_bgc_gbk": { "content": [ @@ -27,18 +17,19 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:13:06.352880346" + "timestamp": "2024-06-12T16:06:37.920624113" }, - "gecco_tsv": { + "gecco": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/1492bc81b1890c8d79fb47e3f75b9dab/output/bgc/gecco/sample_2_long.genes.tsv" + "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2_long.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:13:06.36032928" + "timestamp": "2024-06-12T16:06:37.944935473" } -} \ No newline at end of file +} diff --git a/tests/test_bgc_pyrodigal.nf.test b/tests/test_bgc_pyrodigal.nf.test index 8e4f0414..57b90c8e 100644 --- a/tests/test_bgc_pyrodigal.nf.test +++ b/tests/test_bgc_pyrodigal.nf.test @@ -22,21 +22,23 @@ nextflow_pipeline { // antiSMASH { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot( path("$outputDir/bgc/antismash/sample_2_long/css") ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert snapshot(path("$outputDir/bgc/antismash/sample_2_long/css")).match("antismash_css") }, // parts of channel: html_accessory_files { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log - // deepBGC - { assert snapshot("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk").match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + // DeepBGC + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.genes.tsv").match("gecco_tsv") }, // channel: genes - { assert snapshot("$outputDir/bgc/gecco/sample_2_long.features" ).match("gecco_features") } // channel: features + { assert snapshot( + path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.features.tsv") // channel: features + ).match("gecco") } ) } } diff --git a/tests/test_bgc_pyrodigal.nf.test.snap b/tests/test_bgc_pyrodigal.nf.test.snap index 203b569e..11cffa9f 100644 --- a/tests/test_bgc_pyrodigal.nf.test.snap +++ b/tests/test_bgc_pyrodigal.nf.test.snap @@ -1,14 +1,4 @@ { - "gecco_features": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/899ce1cdc4f8dd50c719397f631d57dd/output/bgc/gecco/sample_2_long.features" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-07T15:03:59.338402431" - }, "antismash_css": { "content": [ [ @@ -17,9 +7,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:01:30.374020382" + "timestamp": "2024-06-12T15:33:48.422019665" }, "deepbgc_bgc_gbk": { "content": [ @@ -27,18 +17,19 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:01:30.387768126" + "timestamp": "2024-06-12T15:33:48.45466435" }, - "gecco_tsv": { + "gecco": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/899ce1cdc4f8dd50c719397f631d57dd/output/bgc/gecco/sample_2_long.genes.tsv" + "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2_long.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-07T15:03:59.331857736" + "timestamp": "2024-06-12T15:33:48.482173668" } -} \ No newline at end of file +} diff --git a/tests/test_nothing.nf.test b/tests/test_nothing.nf.test index 0db1b4eb..a141d401 100644 --- a/tests/test_nothing.nf.test +++ b/tests/test_nothing.nf.test @@ -17,10 +17,6 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - { assert snapshot( - //path("$outputDir/"), - ).match() - }, { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, ) diff --git a/tests/test_nothing.nf.test.snap b/tests/test_nothing.nf.test.snap deleted file mode 100644 index e084f519..00000000 --- a/tests/test_nothing.nf.test.snap +++ /dev/null @@ -1,12 +0,0 @@ -{ - "test_nothing_profile": { - "content": [ - - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.03.0" - }, - "timestamp": "2024-04-24T21:20:44.270853649" - } -} \ No newline at end of file diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index b9d98e8c..c1bbb55c 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -21,17 +21,21 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir - { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv").match("ampir_tsv_1-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa").match("ampir_faa_1-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv").match("ampir_tsv_2-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa").match("ampir_faa_2-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv").match("ampir_tsv_2-long") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa").match("ampir_faa_2-long") }, + { assert snapshot( + path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), + path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), + path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa") + ).match("ampir") }, // AMPlify - { assert snapshot("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv").match("amplify_tsv_1-short") }, - { assert snapshot("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv").match("amplify_tsv_2-short") }, - { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, + { assert snapshot( + path("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv"), + path("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv"), + path("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv") + ).match("amplify") }, // HMMsearch { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, @@ -39,32 +43,36 @@ nextflow_pipeline { { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, // Macrel - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz").match("macrel_smorfs_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz").match("macrel_smorfs_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz").match("macrel_all_orfs_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz").match("macrel_all_orfs_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz").match("macrel_all_orfs_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz").match("macrel_amp_prediction_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz").match("macrel_amp_prediction_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz").match("macrel_amp_prediction_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/README.md").match("macrel_readme_file_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/README.md").match("macrel_readme_file_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/README.md").match("macrel_readme_file_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt").match("macrel_log_file_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, + { assert snapshot( + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), + path("$outputDir/amp/macrel/sample_1_short/README.md"), + path("$outputDir/amp/macrel/sample_2_short/README.md"), + path("$outputDir/amp/macrel/sample_2_long/README.md"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt") + ).match("macrel") }, // ampcombi { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible // DeepARG - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv").match("deeparg_daa_tsv_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv").match("deeparg_daa_tsv_2-long") }, - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG").match("deeparg_daa_arg_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG").match("deeparg_daa_arg_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG").match("deeparg_daa_sarg_2-long") }, + { assert snapshot( + path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG") + ).match("deeparg_tsv_ARG") }, { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, @@ -73,33 +81,41 @@ nextflow_pipeline { { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.txt").match("abricate_txt_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.txt").match("abricate_txt_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.txt").match("abricate_txt_2-long") }, + { assert snapshot( + path("$outputDir/arg/abricate/sample_1_short/sample_1_short.txt"), + path("$outputDir/arg/abricate/sample_2_short/sample_2_short.txt"), + path("$outputDir/arg/abricate/sample_2_long/sample_2_long.txt") + ).match("abricate") }, // AMRFinderPlus - { assert snapshot("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv").match("amrfinderplus_tsv_1-short") }, - { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv").match("amrfinderplus_tsv_2-short") }, - { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv").match("amrfinderplus_tsv_2-long") }, + { assert snapshot( + path("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv") + ).match("amrfinderplus") }, // RGI - { assert snapshot("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt").match("rgi_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt").match("rgi_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt").match("rgi_txt_2-long") }, + { assert snapshot( + path("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt"), + path("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt"), + path("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt") + ).match("rgi") }, // fARGene - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_a/results_summary.txt").match("fargene_class_a_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_a/results_summary.txt").match("fargene_class_a_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_a/results_summary.txt").match("fargene_class_a_txt_2-long") }, - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-long") }, - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log").match("fargene_log_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log").match("fargene_log_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log").match("fargene_log_2-long") }, + { assert snapshot( + path("$outputDir/arg/fargene/sample_1_short/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_short/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_long/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_short/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_long/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1_short/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2_short/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2_long/fargene_analysis.log") + ).match("fargene") }, // hamronization - { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, ) } } diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap index 4133764a..6e357719 100644 --- a/tests/test_prokka.nf.test.snap +++ b/tests/test_prokka.nf.test.snap @@ -1,492 +1,132 @@ { - "ampir_tsv_2-long": { - "content": [ - "sample_2_long.ampir.tsv:md5,e2bb4f64fc1a2512aa149aeb53f5aaa3" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.106777458" - }, - "macrel_all_orfs_1-short": { - "content": [ - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.176851359" - }, - "macrel_readme_file_1-short": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.230733127" - }, - "deeparg_daa_arg_1-short": { - "content": [ - "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.315461856" - }, - "macrel_log_file_2-short": { - "content": [ - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.269217963" - }, - "fargene_log_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.496116562" - }, - "macrel_amp_prediction_2-long": { - "content": [ - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.221279896" - }, - "deeparg_daa_tsv_2-long": { - "content": [ - "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.305743666" - }, - "fargene_class_a_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_2_long/class_a/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.45625891" - }, - "macrel_readme_file_2-long": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.249911891" - }, - "macrel_smorfs_2-long": { - "content": [ - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.16873599" - }, - "macrel_amp_prediction_1-short": { - "content": [ - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.20279929" - }, - "macrel_all_orfs_2-long": { - "content": [ - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.193518811" - }, - "fargene_log_2-long": { + "hamronization_summarize": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log" + "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.517032494" + "timestamp": "2024-06-12T17:04:26.296576987" }, - "deeparg_daa_tsv_2-short": { + "abricate": { "content": [ - "sample_2_short.align.daa.tsv:md5,06648de08caca0b7f42eab9576615226" + "sample_1_short.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2_short.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2_long.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.296286645" + "timestamp": "2024-06-12T17:04:26.234333481" }, - "macrel_log_file_1-short": { + "fargene": { "content": [ - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "fargene_analysis.log:md5,31be1e4865af08870e9c631a086a71de", + "fargene_analysis.log:md5,32a2e826bbe2d9ab0c5e78f2b5c6bfc1", + "fargene_analysis.log:md5,74acfae29863214a95b3894fd09a64a0" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.259426486" + "timestamp": "2024-06-12T17:04:26.281600788" }, - "rgi_txt_2-long": { + "rgi": { "content": [ + "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.426481848" - }, - "rgi_txt_1-short": { - "content": [ - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.407449421" - }, - "fargene_class_a_txt_2-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_2_short/class_a/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.445485079" - }, - "fargene_log_2-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.506471662" - }, - "fargene_class_b_txt_2-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.476032241" - }, - "amrfinderplus_tsv_1-short": { - "content": [ - "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.378996727" - }, - "ampir_faa_2-long": { - "content": [ - "sample_2_long.ampir.faa:md5,0689ea7b41c953fe6bc0caa310eb8e67" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.114602204" - }, - "abricate_txt_2-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/deeparg/sample_2_short/sample_2_short.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.360516568" - }, - "macrel_smorfs_2-short": { - "content": [ - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.159200153" + "timestamp": "2024-06-12T17:04:26.266586563" }, - "deeparg_daa_sarg_2-long": { + "deeparg_tsv_ARG": { "content": [ + "sample_1_short.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short.align.daa.tsv:md5,06648de08caca0b7f42eab9576615226", + "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.333960776" - }, - "macrel_amp_prediction_2-short": { - "content": [ - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.212106224" - }, - "fargene_class_b_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.485841492" - }, - "ampir_faa_1-short": { - "content": [ - "sample_1_short.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.087667516" - }, - "ampir_tsv_2-short": { - "content": [ - "sample_2_short.ampir.tsv:md5,1be58d70446813edda17e2d65f09a4e8" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.092956092" - }, - "abricate_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/deeparg/sample_2_long/sample_2_long.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.369675544" + "timestamp": "2024-06-12T17:04:26.209342166" }, - "amplify_tsv_1-short": { + "ampir": { "content": [ - "sample_1_short.tsv:md5,9fd8bdd65825301ce79ae972b0e3ff68" + "sample_1_short.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7", + "sample_1_short.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", + "sample_2_short.ampir.tsv:md5,1be58d70446813edda17e2d65f09a4e8", + "sample_2_short.ampir.faa:md5,2ab29cd9cb72a858e6c3d9c305e1614b", + "sample_2_long.ampir.tsv:md5,e2bb4f64fc1a2512aa149aeb53f5aaa3", + "sample_2_long.ampir.faa:md5,0689ea7b41c953fe6bc0caa310eb8e67" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.123420997" + "timestamp": "2024-06-12T17:04:26.151790333" }, - "amplify_tsv_2-long": { + "amplify": { "content": [ + "sample_1_short.tsv:md5,9fd8bdd65825301ce79ae972b0e3ff68", + "sample_2_short.tsv:md5,6fa78fcc248f3a39f93650855533c545", "sample_2_long.tsv:md5,53fafcfd31898af29b0c10f4f4f5b7b4" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.140195016" - }, - "deeparg_daa_tsv_1-short": { - "content": [ - "sample_1_short.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.287426335" - }, - "abricate_txt_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/deeparg/sample_1_short/sample_1_short.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.351493214" - }, - "macrel_readme_file_2-short": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.240415846" - }, - "fargene_class_a_txt_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_1_short/class_a/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.435928867" - }, - "hamronization_summarize": { - "content": [ - "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.528533521" - }, - "macrel_smorfs_1-short": { - "content": [ - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.149668894" - }, - "fargene_class_b_txt_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/332d9ce36c31858ec56ed98ea7bd4962/output/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.466142235" - }, - "amrfinderplus_tsv_2-short": { - "content": [ - "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.388213511" - }, - "amrfinderplus_tsv_2-long": { - "content": [ - "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.397575075" + "timestamp": "2024-06-12T17:04:26.174860811" }, - "rgi_txt_2-short": { - "content": [ - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.41682016" - }, - "ampir_tsv_1-short": { - "content": [ - "sample_1_short.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.07731803" - }, - "macrel_all_orfs_2-short": { - "content": [ - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.184573368" - }, - "amplify_tsv_2-short": { - "content": [ - "sample_2_short.tsv:md5,6fa78fcc248f3a39f93650855533c545" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.131546767" - }, - "macrel_log_file_2-long": { + "macrel": { "content": [ + "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", + "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", + "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", + "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", + "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", + "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", + "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.278547918" + "timestamp": "2024-06-12T17:04:26.189282328" }, - "deeparg_daa_arg_2-short": { + "amrfinderplus": { "content": [ - "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T16:16:15.32487167" - }, - "ampir_faa_2-short": { - "content": [ - "sample_2_short.ampir.faa:md5,2ab29cd9cb72a858e6c3d9c305e1614b" + "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T16:16:15.099307353" + "timestamp": "2024-06-12T17:04:26.249814026" } } \ No newline at end of file diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test index c11f94ad..4cef526d 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_pyrodigal.nf.test @@ -21,17 +21,21 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // AMPir - { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv").match("ampir_tsv_1-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa").match("ampir_faa_1-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv").match("ampir_tsv_2-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa").match("ampir_faa_2-short") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv").match("ampir_tsv_2-long") }, - { assert snapshot("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa").match("ampir_faa_2-long") }, + { assert snapshot( + path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), + path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), + path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa") + ).match("ampir") }, // AMPlify - { assert snapshot("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv").match("amplify_tsv_1-short") }, - { assert snapshot("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv").match("amplify_tsv_2-short") }, - { assert snapshot("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv").match("amplify_tsv_2-long") }, + { assert snapshot( + path("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv"), + path("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv"), + path("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv") + ).match("amplify") }, // HMMsearch { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, @@ -39,32 +43,36 @@ nextflow_pipeline { { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, // Macrel - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz").match("macrel_smorfs_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz").match("macrel_smorfs_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz").match("macrel_smorfs_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz").match("macrel_all_orfs_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz").match("macrel_all_orfs_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz").match("macrel_all_orfs_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz").match("macrel_amp_prediction_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz").match("macrel_amp_prediction_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz").match("macrel_amp_prediction_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/README.md").match("macrel_readme_file_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/README.md").match("macrel_readme_file_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/README.md").match("macrel_readme_file_2-long") }, - { assert snapshot("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt").match("macrel_log_file_1-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt").match("macrel_log_file_2-short") }, - { assert snapshot("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt").match("macrel_log_file_2-long") }, + { assert snapshot( + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), + path("$outputDir/amp/macrel/sample_1_short/README.md"), + path("$outputDir/amp/macrel/sample_2_short/README.md"), + path("$outputDir/amp/macrel/sample_2_long/README.md"), + path("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt"), + path("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt"), + path("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt") + ).match("macrel") }, // ampcombi { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible // DeepARG - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv").match("deeparg_daa_tsv_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv").match("deeparg_daa_tsv_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv").match("deeparg_daa_tsv_2-long") }, - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG").match("deeparg_daa_arg_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG").match("deeparg_daa_arg_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG").match("deeparg_daa_sarg_2-long") }, + { assert snapshot( + path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG") + ).match("deeparg_tsv_ARG") }, { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, @@ -73,33 +81,41 @@ nextflow_pipeline { { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate - { assert snapshot("$outputDir/arg/deeparg/sample_1_short/sample_1_short.txt").match("abricate_txt_1-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_short/sample_2_short.txt").match("abricate_txt_2-short") }, - { assert snapshot("$outputDir/arg/deeparg/sample_2_long/sample_2_long.txt").match("abricate_txt_2-long") }, + { assert snapshot( + path("$outputDir/arg/abricate/sample_1_short/sample_1_short.txt"), + path("$outputDir/arg/abricate/sample_2_short/sample_2_short.txt"), + path("$outputDir/arg/abricate/sample_2_long/sample_2_long.txt") + ).match("abricate") }, // AMRFinderPlus - { assert snapshot("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv").match("amrfinderplus_tsv_1-short") }, - { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv").match("amrfinderplus_tsv_2-short") }, - { assert snapshot("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv").match("amrfinderplus_tsv_2-long") }, + { assert snapshot( + path("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv") + ).match("amrfinderplus") }, // RGI - { assert snapshot("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt").match("rgi_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt").match("rgi_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt").match("rgi_txt_2-long") }, + { assert snapshot( + path("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt"), + path("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt"), + path("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt") + ).match("rgi") }, // fARGene - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_a/results_summary.txt").match("fargene_class_a_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_a/results_summary.txt").match("fargene_class_a_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_a/results_summary.txt").match("fargene_class_a_txt_2-long") }, - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/results_summary.txt").match("fargene_class_b_txt_2-long") }, - { assert snapshot("$outputDir/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log").match("fargene_log_1-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_short/class_b_1_2/fargene_analysis.log").match("fargene_log_2-short") }, - { assert snapshot("$outputDir/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log").match("fargene_log_2-long") }, + { assert snapshot( + path("$outputDir/arg/fargene/sample_1_short/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_short/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_long/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_short/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2_long/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1_short/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2_short/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2_long/fargene_analysis.log") + ).match("fargene") }, // hamronization - { assert snapshot("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").match("hamronization_summarize") }, + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, ) } } diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap index 75682add..9f850cab 100644 --- a/tests/test_pyrodigal.nf.test.snap +++ b/tests/test_pyrodigal.nf.test.snap @@ -1,492 +1,132 @@ { - "ampir_tsv_2-long": { - "content": [ - "sample_2_long.ampir.tsv:md5,0a1efb048004b35d93a553a0fe850678" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.670741388" - }, - "macrel_all_orfs_1-short": { - "content": [ - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.745273466" - }, - "macrel_readme_file_1-short": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.810451571" - }, - "deeparg_daa_arg_1-short": { - "content": [ - "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.918317565" - }, - "macrel_log_file_2-short": { - "content": [ - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.858196978" - }, - "fargene_log_1-short": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_1_short/class_b_1_2/fargene_analysis.log" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:39.179322716" - }, - "macrel_amp_prediction_2-long": { - "content": [ - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.79947875" - }, - "deeparg_daa_tsv_2-long": { - "content": [ - "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.905927169" - }, - "fargene_class_a_txt_2-long": { - "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_long/class_a/results_summary.txt" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:39.117674375" - }, - "macrel_readme_file_2-long": { - "content": [ - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.833501838" - }, - "macrel_smorfs_2-long": { - "content": [ - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.735545917" - }, - "macrel_amp_prediction_1-short": { - "content": [ - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.777484876" - }, - "macrel_all_orfs_2-long": { - "content": [ - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-05-22T15:59:38.766036028" - }, - "fargene_log_2-long": { + "hamronization_summarize": { "content": [ - "/home/jasmin/nf-core/funcscan/funcscan/.nf-test/tests/8481f68e1bc5e44b6eb080c0ebd0fd75/output/arg/rgi/sample_2_long/class_b_1_2/fargene_analysis.log" + "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T15:59:39.20503091" + "timestamp": "2024-06-12T17:16:55.144405193" }, - "deeparg_daa_tsv_2-short": { + "abricate": { "content": [ - "sample_2_short.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe" + "sample_1_short.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2_short.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2_long.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-22T15:59:38.893902073" + "timestamp": "2024-06-12T17:16:55.041248522" }, - "macrel_log_file_1-short": { + "fargene": { "content": [ - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "fargene_analysis.log:md5,773ee9bee4f9d8b136ca9ff24dba45ce", + "fargene_analysis.log:md5,c3567fe1fc558320cd03ab86caabd240", + "fargene_analysis.log:md5,0ba1033a364e81325b30b66f3231c877" ], "meta": { "nf-test": "0.8.4", - 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"test_nothing" + - "test_pyrodigal" + - "test_bakta" + - "test_prokka" + - "test_bgc_pyrodigal" + - "test_bgc_bakta" + - "test_bgc_prokka" - "test_taxonomy_pyrodigal" - "test_taxonomy_bakta" - "test_taxonomy_prokka" - "test_preannotated" - "test_preannotated_bgc" + - "test_preannotated_taxonomy" profile: - "docker" diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config index 616af668..0e66024b 100644 --- a/conf/test_bgc_bakta.config +++ b/conf/test_bgc_bakta.config @@ -20,10 +20,10 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' annotation_tool = 'bakta' annotation_bakta_db_downloadtype = "light" - run_bgc_screening = true - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + run_bgc_screening = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_prokka.config b/conf/test_bgc_prokka.config index 94f357ff..085ef927 100644 --- a/conf/test_bgc_prokka.config +++ b/conf/test_bgc_prokka.config @@ -23,6 +23,6 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' annotation_tool = 'prokka' - run_bgc_screening = true + run_bgc_screening = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index 74db68cf..09558673 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -23,6 +23,6 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' annotation_tool = 'pyrodigal' - run_bgc_screening = true + run_bgc_screening = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 9da474c7..43874183 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -22,32 +22,32 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - - annotation_tool = 'pyrodigal' - - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = false - - arg_fargene_hmmmodel = 'class_a,class_b_1_2' - - amp_skip_amplify = true - amp_skip_macrel = true - amp_skip_ampir = true - amp_skip_hmmsearch = true - - arg_skip_deeparg = true - arg_skip_fargene = true - arg_skip_rgi = true - arg_skip_amrfinderplus = true - arg_skip_deeparg = true - arg_skip_abricate = true - - bgc_skip_antismash = true - bgc_skip_deepbgc = true - bgc_skip_gecco = true - bgc_skip_hmmsearch = true + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + + annotation_tool = 'pyrodigal' + + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = false + + arg_fargene_hmmmodel = 'class_a,class_b_1_2' + + amp_skip_amplify = true + amp_skip_macrel = true + amp_skip_ampir = true + amp_skip_hmmsearch = true + + arg_skip_deeparg = true + arg_skip_fargene = true + arg_skip_rgi = true + arg_skip_amrfinderplus = true + arg_skip_deeparg = true + arg_skip_abricate = true + + bgc_skip_antismash = true + bgc_skip_deepbgc = true + bgc_skip_gecco = true + bgc_skip_hmmsearch = true } diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index 27e67209..1d0c31ab 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -11,7 +11,7 @@ */ params { - config_profile_name = 'Test profile - preannotated input' + config_profile_name = 'ARG/AMP test profile - preannotated input' config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions @@ -23,10 +23,10 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_preannotated.csv' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'pyrodigal' + annotation_tool = 'pyrodigal' - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' - run_amp_screening = true + run_amp_screening = true } diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config index 47aa7504..f960b486 100644 --- a/conf/test_preannotated_bgc.config +++ b/conf/test_preannotated_bgc.config @@ -11,7 +11,7 @@ */ params { - config_profile_name = 'BGC test profile - preannotated input BGC' + config_profile_name = 'BGC test profile - preannotated input' config_profile_description = 'Minimal test dataset to check BGC workflow function' // Limit resources so that this can run on GitHub Actions diff --git a/conf/test_taxonomy.config b/conf/test_preannotated_taxonomy.config similarity index 88% rename from conf/test_taxonomy.config rename to conf/test_preannotated_taxonomy.config index 313bbf0a..becf4d27 100644 --- a/conf/test_taxonomy.config +++ b/conf/test_preannotated_taxonomy.config @@ -5,13 +5,13 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test_taxonomy, --outdir + nextflow run nf-core/funcscan -profile test_preannotated_taxonomy, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'Taxonomic classification test profile' + config_profile_name = 'Taxonomic classification test profile - preannotated input' config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' // Limit resources so that this can run on GitHub Actions @@ -20,13 +20,12 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced_preannotated.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' run_taxa_classification = true annotation_tool = 'pyrodigal' - save_annotations = true run_arg_screening = true arg_skip_deeparg = true diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index 14e396c0..e87c0d6e 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -16,7 +16,7 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.GB' + max_memory = '14.GB' max_time = '6.h' // Input data @@ -24,11 +24,10 @@ params { bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + run_taxa_classification = true annotation_tool = 'bakta' annotation_bakta_db_downloadtype = 'light' - run_taxa_classification = true - run_arg_screening = true arg_skip_deeparg = true arg_skip_amrfinderplus = true @@ -36,5 +35,14 @@ params { run_amp_screening = true run_bgc_screening = true + bgc_mincontiglength = 1000 + bgc_savefilteredcontigs = true bgc_skip_deepbgc = true + bgc_antismash_contigminlength = 1000 } + +process { + withName: MMSEQS_DATABASES { + memory = '14.GB' + } +} \ No newline at end of file diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config index a21cb386..75ebdcf8 100644 --- a/conf/test_taxonomy_prokka.config +++ b/conf/test_taxonomy_prokka.config @@ -16,26 +16,32 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.GB' + max_memory = '14.GB' max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - bgc_antismash_databases = '/Net/Groups/ccdata/databases/antismash7.1.0/antismash_db' - bgc_antismash_installationdirectory = '/Net/Groups/ccdata/databases/antismash7.1.0/antismash_dir' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'prokka' + run_taxa_classification = true + annotation_tool = 'prokka' - run_taxa_classification = true + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true - run_arg_screening = true - arg_skip_deeparg = true - arg_skip_amrfinderplus = true + run_amp_screening = true - run_amp_screening = true - - run_bgc_screening = true - bgc_skip_deepbgc = true + run_bgc_screening = true + bgc_mincontiglength = 1000 + bgc_savefilteredcontigs = true + bgc_skip_deepbgc = true + bgc_antismash_contigminlength = 1000 } + +process { + withName: MMSEQS_DATABASES { + memory = '14.GB' + } +} \ No newline at end of file diff --git a/conf/test_taxonomy_pyrodigal.config b/conf/test_taxonomy_pyrodigal.config index 7afe818a..5e60f3eb 100644 --- a/conf/test_taxonomy_pyrodigal.config +++ b/conf/test_taxonomy_pyrodigal.config @@ -16,24 +16,32 @@ params { // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '8.GB' + max_memory = '14.GB' max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'pyrodigal' + run_taxa_classification = true + annotation_tool = 'pyrodigal' - run_taxa_classification = true + run_arg_screening = true + arg_skip_deeparg = true + arg_skip_amrfinderplus = true - run_arg_screening = true - arg_skip_deeparg = true - arg_skip_amrfinderplus = true + run_amp_screening = true - run_amp_screening = true + run_bgc_screening = true + bgc_mincontiglength = 1000 + bgc_savefilteredcontigs = true + bgc_skip_deepbgc = true + bgc_antismash_contigminlength = 1000 +} - run_bgc_screening = true - bgc_skip_deepbgc = true +process { + withName: MMSEQS_DATABASES { + memory = '14.GB' + } } From 719f83cec269c21b26b6bc74203c7f21b9cc7330 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 13 Jun 2024 15:38:01 +0200 Subject: [PATCH 195/341] Update ci.yml, changelog, multiqc, schema.json, fix linting --- .github/workflows/ci.yml | 4 +- .nf-core.yml | 3 +- CHANGELOG.md | 3 +- ...eannotated_taxonomy.config => test.config} | 6 +- conf/test_taxonomy_bakta.config | 2 +- conf/test_taxonomy_prokka.config | 2 +- modules.json | 2 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- .../nf-core/multiqc/tests/main.nf.test.snap | 18 +-- nextflow.config | 7 +- nextflow_schema.json | 143 +++++++++++++----- 12 files changed, 128 insertions(+), 68 deletions(-) rename conf/{test_preannotated_taxonomy.config => test.config} (86%) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 48e44da0..0cacd52d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -44,6 +44,7 @@ jobs: matrix: NXF_VER: ${{ fromJson(needs.define_nxf_versions.outputs.matrix) }} tags: + - "test" - "test_nothing" - "test_pyrodigal" - "test_bakta" @@ -56,7 +57,6 @@ jobs: - "test_taxonomy_prokka" - "test_preannotated" - "test_preannotated_bgc" - - "test_preannotated_taxonomy" profile: - "docker" @@ -93,7 +93,7 @@ jobs: if: failure() run: | sudo apt install bat > /dev/null - batcat --decorations=always --color=always ${{ github.workspace }}/.nf-test/tests/*/output/pipeline_info/software_versions.yml + batcat --decorations=always --color=always ${{ github.workspace }}/.nf-test/tests/output/pipeline_info/software_versions.yml - name: Publish Test Report uses: mikepenz/action-junit-report@v3 diff --git a/.nf-core.yml b/.nf-core.yml index c3fbb02a..318ad93d 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,5 +1,4 @@ repository_type: pipeline -## TODO: re-activate once nf-test ci.yml structure updated lint: - actions_ci: False + actions_ci: False ## TODO: re-activate once nf-test ci.yml structure updated nf_core_version: "2.14.1" diff --git a/CHANGELOG.md b/CHANGELOG.md index 374b145c..2ab991ef 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,6 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) +- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @jasmezz) ### `Fixed` @@ -40,7 +41,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | GECCO | 0.9.8 | 0.9.10 | | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | -| MultiQC | 1.15 | 1.19 | +| MultiQC | 1.15 | 1.22.2 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | tabix/htslib | 1.11 | 1.19.1 | diff --git a/conf/test_preannotated_taxonomy.config b/conf/test.config similarity index 86% rename from conf/test_preannotated_taxonomy.config rename to conf/test.config index becf4d27..8c59818d 100644 --- a/conf/test_preannotated_taxonomy.config +++ b/conf/test.config @@ -5,14 +5,14 @@ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/funcscan -profile test_preannotated_taxonomy, --outdir + nextflow run nf-core/funcscan -profile test, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'Taxonomic classification test profile - preannotated input' - config_profile_description = 'Minimal test dataset to check taxonomic classification workflow function' + config_profile_name = 'Test profile - preannotated input and taxonomic classification' + config_profile_description = 'Minimal test dataset to check taxonomic classification workflow with pre-annotated input data' // Limit resources so that this can run on GitHub Actions max_cpus = 2 diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index e87c0d6e..c0cd9733 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -45,4 +45,4 @@ process { withName: MMSEQS_DATABASES { memory = '14.GB' } -} \ No newline at end of file +} diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config index 75ebdcf8..daeeae76 100644 --- a/conf/test_taxonomy_prokka.config +++ b/conf/test_taxonomy_prokka.config @@ -44,4 +44,4 @@ process { withName: MMSEQS_DATABASES { memory = '14.GB' } -} \ No newline at end of file +} diff --git a/modules.json b/modules.json index e6724c43..34fae8d1 100644 --- a/modules.json +++ b/modules.json @@ -167,7 +167,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", + "git_sha": "8f2062e7b4185590fb9f43c275381a31a6544fc0", "installed_by": ["modules"] }, "prodigal": { diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index ca39fb67..72e598b6 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.21 + - bioconda::multiqc=1.22.2 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 47ac352f..e59efef9 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.21--pyhdfd78af_0' : - 'biocontainers/multiqc:1.21--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.22.2--pyhdfd78af_0' : + 'biocontainers/multiqc:1.22.2--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index bfebd802..a170c31d 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,ddbc971a8307f9b9b7b973714cde29d0" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:48:55.657331" + "timestamp": "2024-06-10T11:50:10.874341679" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,ddbc971a8307f9b9b7b973714cde29d0" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:49:49.071937" + "timestamp": "2024-06-10T11:50:49.271943761" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,ddbc971a8307f9b9b7b973714cde29d0" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:49:25.457567" + "timestamp": "2024-06-10T11:50:34.046706025" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index b8179486..23c4b416 100644 --- a/nextflow.config +++ b/nextflow.config @@ -366,21 +366,20 @@ profiles { executor.cpus = 4 executor.memory = 8.GB } + test { includeConfig 'conf/test.config' } test_bakta { includeConfig 'conf/test_bakta.config' } test_prokka { includeConfig 'conf/test_prokka.config' } test_pyrodigal { includeConfig 'conf/test_pyrodigal.config' } test_bgc_bakta { includeConfig 'conf/test_bgc_bakta.config' } test_bgc_prokka { includeConfig 'conf/test_bgc_prokka.config' } test_bgc_pyrodigal { includeConfig 'conf/test_bgc_pyrodigal.config' } - test_taxonomy_pyrodigal { includeConfig 'conf/test_taxonomy_pyrodigal.config' } test_taxonomy_bakta { includeConfig 'conf/test_taxonomy_bakta.config' } test_taxonomy_prokka { includeConfig 'conf/test_taxonomy_prokka.config' } - test_taxonomy { includeConfig 'conf/test_taxonomy.config' } + test_taxonomy_pyrodigal { includeConfig 'conf/test_taxonomy_pyrodigal.config' } test_full { includeConfig 'conf/test_full.config' } - test_deeparg { includeConfig 'conf/test_deeparg.config' } test_nothing { includeConfig 'conf/test_nothing.config' } test_preannotated { includeConfig 'conf/test_preannotated.config' } - test_preannotated_bgc { includeConfig 'conf/test_preannotated_bgc.config' } + test_preannotated_bgc { includeConfig 'conf/test_preannotated_bgc.config' } } // Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile diff --git a/nextflow_schema.json b/nextflow_schema.json index c3b49d14..6f81232f 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -10,7 +10,10 @@ "type": "object", "fa_icon": "fas fa-terminal", "description": "Define where the pipeline should find input data and save output data.", - "required": ["input", "outdir"], + "required": [ + "input", + "outdir" + ], "properties": { "input": { "type": "string", @@ -191,7 +194,12 @@ "type": "string", "default": "pyrodigal", "description": "Specify which annotation tool to use for some downstream tools.", - "enum": ["prodigal", "pyrodigal", "prokka", "bakta"], + "enum": [ + "prodigal", + "pyrodigal", + "prokka", + "bakta" + ], "fa_icon": "fas fa-edit" }, "save_annotations": { @@ -220,7 +228,10 @@ "description": "Download full or light version of the Bakta database if not supplying own database.", "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by modifying the `annotation_bakta_db_downloadtype` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n> Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`", "fa_icon": "fas fa-database", - "enum": ["full", "light"], + "enum": [ + "full", + "light" + ], "default": "full" }, "annotation_bakta_singlemode": { @@ -251,7 +262,11 @@ "annotation_bakta_gram": { "type": "string", "default": "?", - "enum": ["+", "-", "?"], + "enum": [ + "+", + "-", + "?" + ], "description": "Specify the type of bacteria to be annotated to detect signaling peptides.", "help_text": "Specify the type of bacteria expected in the input dataset for correct annotation of the signal peptide predictions. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--gram`", "fa_icon": "far fa-plus-square" @@ -374,7 +389,12 @@ "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", - "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] + "enum": [ + "Archaea", + "Bacteria", + "Mitochondria", + "Viruses" + ] }, "annotation_prokka_gcode": { "type": "integer", @@ -559,7 +579,10 @@ "default": "precursor", "description": "Specify which machine learning classification model to use.", "help_text": "AMPir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, \"precursor\" and \"mature\". \n\nThe precursor module is better for predicted proteins from a translated transcriptome or translated gene models. The alternative model (mature) is best suited for AMP sequences after post-translational processing, typically from direct proteomic sequencing.\n\nMore information can be found in the AMPir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir: `model =`", - "enum": ["precursor", "mature"], + "enum": [ + "precursor", + "mature" + ], "fa_icon": "fas fa-layer-group" }, "amp_ampir_minlength": { @@ -771,8 +794,9 @@ "description": "Remove any hits that formed a single member cluster.", "help_text": "Removes any AMP hits that formed a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", "fa_icon": "fas fa-book-dead" - } } + }, + "fa_icon": "fas fa-braille" }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", @@ -859,7 +883,10 @@ "arg_deeparg_model": { "type": "string", "default": "LS", - "enum": ["LS", "SS"], + "enum": [ + "LS", + "SS" + ], "description": "Specify which model to use (short or long sequences).", "help_text": "Specify which model to use: short sequences for reads (`SS`), or long sequences for genes (`LS`). In the vast majority of cases we recommend using the `LS` model when using funcscan\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--model`", "fa_icon": "fas fa-layer-group" @@ -981,42 +1008,40 @@ "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad", - "default": false + "fa_icon": "fas fa-ad" }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", - "default": false + "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." }, "arg_rgi_alignmenttool": { "type": "string", "default": "BLAST", "description": "Specify the alignment tool to be used.", "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. Using this flag the user can activate the alignment by DIAMOND again.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", - "enum": ["BLAST", "DIAMOND"], + "enum": [ + "BLAST", + "DIAMOND" + ], "fa_icon": "fas fa-align-justify" }, "arg_rgi_includeloose": { "type": "boolean", "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", - "fa_icon": "far fa-hand-scissors", - "default": false + "fa_icon": "far fa-hand-scissors" }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", - "default": false, "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", - "default": false, "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", "fa_icon": "fas fa-angle-double-down" }, @@ -1025,7 +1050,12 @@ "default": "NA", "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome)", "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", - "enum": ["NA", "wgs", "plasmid", "chromosome"], + "enum": [ + "NA", + "wgs", + "plasmid", + "chromosome" + ], "fa_icon": "fas fa-database" }, "arg_rgi_split_prodigal_jobs": { @@ -1091,6 +1121,27 @@ }, "help_text": "ABRicate screens for antimicrobial resistance or virulence genes based on NCBI, CARD, ARG-ANNOT, Resfinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB databases.\n\nDocumentation: https://github.com/tseemann/abricate" }, + "bgc_general_filters": { + "title": "BGC: General filters", + "type": "object", + "description": "These parameters influence general BGC settings like minimum input sequence length.", + "default": "", + "fa_icon": "fas fa-tools", + "properties": { + "bgc_mincontiglength": { + "type": "integer", + "default": 3000, + "fa_icon": "fas fa-ruler-horizontal", + "description": "Specify the minimum length of contigs that go into BGC screening.", + "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." + }, + "bgc_savefilteredcontigs": { + "type": "boolean", + "fa_icon": "fas fa-save", + "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." + } + } + }, "bgc_antismash": { "title": "BGC: antiSMASH", "type": "object", @@ -1157,7 +1208,11 @@ "description": "Defines which level of strictness to use for HMM-based cluster detection", "help_text": "Defines which level of strictness to use for HMM-based cluster detection. \n\nThese correspond to screening of different groups of 'how well-defined' clusters are. For example, `loose` will include screening for 'poorly defined' clusters (e.g. saccharides), `relaxed` for partially present clusters (e.g. certain types of NRPS), whereas `strict` will screen for well-defined clusters such as Ketosynthases.\n\nYou can see the rules for the levels of strictness [here](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/cluster_rules).\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--hmmdetection-strictness`", "fa_icon": "fas fa-search", - "enum": ["relaxed", "strict", "loose"] + "enum": [ + "relaxed", + "strict", + "loose" + ] }, "bgc_antismash_taxon": { "type": "string", @@ -1165,7 +1220,10 @@ "description": "Specify which taxonomic classification of input sequence to use", "help_text": "This specifies which set of secondary metabolites to screen for, based on the taxon type the secondary metabolites are from.\n\nThis will run different pipelines depending on whether the input sequences are from bacteria or fungi.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--taxon`", "fa_icon": "fas fa-bacteria", - "enum": ["bacteria", "fungi"] + "enum": [ + "bacteria", + "fungi" + ] } }, "fa_icon": "fas fa-tools", @@ -1250,7 +1308,8 @@ "help_text": "DeepBGC classification score threshold for assigning classes to BGCs.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--classifier-score`" } }, - "help_text": "DeepBGC screens for BGCs in bacterial and fungal genomes using deep learning.\n\nDocumentation: https://github.com/Merck/deepbgc/tree/master/deepbgc" + "help_text": "DeepBGC screens for BGCs in bacterial and fungal genomes using deep learning.\n\nDocumentation: https://github.com/Merck/deepbgc/tree/master/deepbgc", + "fa_icon": "fas fa-tools" }, "bgc_gecco": { "title": "BGC: gecco", @@ -1296,8 +1355,9 @@ "description": "The minimum number of annotated genes that must separate a cluster from the edge.", "help_text": "The minimum number of annotated genes that must separate a possible BGC cluster from the edge. Edge clusters will still be included if they are longer. A lower number will increase the number of false positives on small contigs. Used during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--edge-distance`", "fa_icon": "fas fa-ruler-horizontal" - } } + }, + "fa_icon": "fas fa-tools" }, "bgc_hmmsearch": { "title": "BGC: HMMSearch", @@ -1335,7 +1395,8 @@ "fa_icon": "far fa-save" } }, - "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check HMMER [documentation](http://hmmer.org/)." + "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check HMMER [documentation](http://hmmer.org/).", + "fa_icon": "fas fa-tools" }, "reporting": { "title": "Reporting", @@ -1346,7 +1407,11 @@ "arg_hamronization_summarizeformat": { "type": "string", "default": "tsv", - "enum": ["interactive", "tsv", "json"], + "enum": [ + "interactive", + "tsv", + "json" + ], "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - HMMsearch: `-t`, `--summary_type`", "description": "Specifies summary output format", "fa_icon": "far fa-file-code" @@ -1463,7 +1528,14 @@ "description": "Method used to save pipeline results to output directory.", "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", "fa_icon": "fas fa-copy", - "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], + "enum": [ + "symlink", + "rellink", + "link", + "copy", + "copyNoFollow", + "move" + ], "hidden": true }, "email_on_fail": { @@ -1624,6 +1696,9 @@ { "$ref": "#/definitions/arg_abricate" }, + { + "$ref": "#/definitions/bgc_general_filters" + }, { "$ref": "#/definitions/bgc_antismash" }, @@ -1648,19 +1723,5 @@ { "$ref": "#/definitions/generic_options" } - ], - "properties": { - "bgc_mincontiglength": { - "type": "integer", - "default": 3000, - "fa_icon": "fas fa-ruler-horizontal", - "description": "Specify the minimum length of contigs that go into BGC screening.", - "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." - }, - "bgc_savefilteredcontigs": { - "type": "boolean", - "fa_icon": "fas fa-save", - "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." - } - } -} + ] +} \ No newline at end of file From c39a9792f8875835f76dd28cd4128aaeb1476070 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 13 Jun 2024 15:58:32 +0200 Subject: [PATCH 196/341] Fix funcscan.nf, ci.yml --- .github/workflows/ci.yml | 2 +- workflows/funcscan.nf | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 0cacd52d..19b7f26e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -93,7 +93,7 @@ jobs: if: failure() run: | sudo apt install bat > /dev/null - batcat --decorations=always --color=always ${{ github.workspace }}/.nf-test/tests/output/pipeline_info/software_versions.yml + batcat --decorations=always --color=always ${{ github.workspace }}/.nf-test/*/tests/output/pipeline_info/software_versions.yml - name: Publish Test Report uses: mikepenz/action-junit-report@v3 diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index d5740533..06364586 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -374,7 +374,7 @@ workflow FUNCSCAN { ) emit: - prepped_input = ch_prepped_input + // prepped_input = ch_prepped_input // TODO: Check which channels specifically shall be emitted multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html versions = ch_versions // channel: [ path(versions.yml) ] } From fad47e176bc711e16df0e51ce15ec7122caa0ef2 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 13 Jun 2024 16:03:08 +0200 Subject: [PATCH 197/341] Fix linting for nextflow_schema.json --- nextflow_schema.json | 100 +++++++++++-------------------------------- 1 file changed, 24 insertions(+), 76 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 6f81232f..8fafdf5e 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -10,10 +10,7 @@ "type": "object", "fa_icon": "fas fa-terminal", "description": "Define where the pipeline should find input data and save output data.", - "required": [ - "input", - "outdir" - ], + "required": ["input", "outdir"], "properties": { "input": { "type": "string", @@ -194,12 +191,7 @@ "type": "string", "default": "pyrodigal", "description": "Specify which annotation tool to use for some downstream tools.", - "enum": [ - "prodigal", - "pyrodigal", - "prokka", - "bakta" - ], + "enum": ["prodigal", "pyrodigal", "prokka", "bakta"], "fa_icon": "fas fa-edit" }, "save_annotations": { @@ -228,10 +220,7 @@ "description": "Download full or light version of the Bakta database if not supplying own database.", "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by modifying the `annotation_bakta_db_downloadtype` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n> Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`", "fa_icon": "fas fa-database", - "enum": [ - "full", - "light" - ], + "enum": ["full", "light"], "default": "full" }, "annotation_bakta_singlemode": { @@ -262,11 +251,7 @@ "annotation_bakta_gram": { "type": "string", "default": "?", - "enum": [ - "+", - "-", - "?" - ], + "enum": ["+", "-", "?"], "description": "Specify the type of bacteria to be annotated to detect signaling peptides.", "help_text": "Specify the type of bacteria expected in the input dataset for correct annotation of the signal peptide predictions. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--gram`", "fa_icon": "far fa-plus-square" @@ -389,12 +374,7 @@ "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", - "enum": [ - "Archaea", - "Bacteria", - "Mitochondria", - "Viruses" - ] + "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { "type": "integer", @@ -579,10 +559,7 @@ "default": "precursor", "description": "Specify which machine learning classification model to use.", "help_text": "AMPir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, \"precursor\" and \"mature\". \n\nThe precursor module is better for predicted proteins from a translated transcriptome or translated gene models. The alternative model (mature) is best suited for AMP sequences after post-translational processing, typically from direct proteomic sequencing.\n\nMore information can be found in the AMPir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir: `model =`", - "enum": [ - "precursor", - "mature" - ], + "enum": ["precursor", "mature"], "fa_icon": "fas fa-layer-group" }, "amp_ampir_minlength": { @@ -794,7 +771,7 @@ "description": "Remove any hits that formed a single member cluster.", "help_text": "Removes any AMP hits that formed a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", "fa_icon": "fas fa-book-dead" - } + } }, "fa_icon": "fas fa-braille" }, @@ -883,10 +860,7 @@ "arg_deeparg_model": { "type": "string", "default": "LS", - "enum": [ - "LS", - "SS" - ], + "enum": ["LS", "SS"], "description": "Specify which model to use (short or long sequences).", "help_text": "Specify which model to use: short sequences for reads (`SS`), or long sequences for genes (`LS`). In the vast majority of cases we recommend using the `LS` model when using funcscan\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--model`", "fa_icon": "fas fa-layer-group" @@ -1021,10 +995,7 @@ "default": "BLAST", "description": "Specify the alignment tool to be used.", "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. Using this flag the user can activate the alignment by DIAMOND again.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", - "enum": [ - "BLAST", - "DIAMOND" - ], + "enum": ["BLAST", "DIAMOND"], "fa_icon": "fas fa-align-justify" }, "arg_rgi_includeloose": { @@ -1050,12 +1021,7 @@ "default": "NA", "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome)", "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", - "enum": [ - "NA", - "wgs", - "plasmid", - "chromosome" - ], + "enum": ["NA", "wgs", "plasmid", "chromosome"], "fa_icon": "fas fa-database" }, "arg_rgi_split_prodigal_jobs": { @@ -1129,16 +1095,16 @@ "fa_icon": "fas fa-tools", "properties": { "bgc_mincontiglength": { - "type": "integer", - "default": 3000, - "fa_icon": "fas fa-ruler-horizontal", - "description": "Specify the minimum length of contigs that go into BGC screening.", - "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." + "type": "integer", + "default": 3000, + "fa_icon": "fas fa-ruler-horizontal", + "description": "Specify the minimum length of contigs that go into BGC screening.", + "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." }, "bgc_savefilteredcontigs": { - "type": "boolean", - "fa_icon": "fas fa-save", - "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." + "type": "boolean", + "fa_icon": "fas fa-save", + "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." } } }, @@ -1208,11 +1174,7 @@ "description": "Defines which level of strictness to use for HMM-based cluster detection", "help_text": "Defines which level of strictness to use for HMM-based cluster detection. \n\nThese correspond to screening of different groups of 'how well-defined' clusters are. For example, `loose` will include screening for 'poorly defined' clusters (e.g. saccharides), `relaxed` for partially present clusters (e.g. certain types of NRPS), whereas `strict` will screen for well-defined clusters such as Ketosynthases.\n\nYou can see the rules for the levels of strictness [here](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/cluster_rules).\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--hmmdetection-strictness`", "fa_icon": "fas fa-search", - "enum": [ - "relaxed", - "strict", - "loose" - ] + "enum": ["relaxed", "strict", "loose"] }, "bgc_antismash_taxon": { "type": "string", @@ -1220,10 +1182,7 @@ "description": "Specify which taxonomic classification of input sequence to use", "help_text": "This specifies which set of secondary metabolites to screen for, based on the taxon type the secondary metabolites are from.\n\nThis will run different pipelines depending on whether the input sequences are from bacteria or fungi.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--taxon`", "fa_icon": "fas fa-bacteria", - "enum": [ - "bacteria", - "fungi" - ] + "enum": ["bacteria", "fungi"] } }, "fa_icon": "fas fa-tools", @@ -1355,7 +1314,7 @@ "description": "The minimum number of annotated genes that must separate a cluster from the edge.", "help_text": "The minimum number of annotated genes that must separate a possible BGC cluster from the edge. Edge clusters will still be included if they are longer. A lower number will increase the number of false positives on small contigs. Used during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--edge-distance`", "fa_icon": "fas fa-ruler-horizontal" - } + } }, "fa_icon": "fas fa-tools" }, @@ -1407,11 +1366,7 @@ "arg_hamronization_summarizeformat": { "type": "string", "default": "tsv", - "enum": [ - "interactive", - "tsv", - "json" - ], + "enum": ["interactive", "tsv", "json"], "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - HMMsearch: `-t`, `--summary_type`", "description": "Specifies summary output format", "fa_icon": "far fa-file-code" @@ -1528,14 +1483,7 @@ "description": "Method used to save pipeline results to output directory.", "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", "fa_icon": "fas fa-copy", - "enum": [ - "symlink", - "rellink", - "link", - "copy", - "copyNoFollow", - "move" - ], + "enum": ["symlink", "rellink", "link", "copy", "copyNoFollow", "move"], "hidden": true }, "email_on_fail": { @@ -1724,4 +1672,4 @@ "$ref": "#/definitions/generic_options" } ] -} \ No newline at end of file +} From a325aaf82de6ab68e782512ee287a93574bf25ae Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 17 Jun 2024 08:15:57 +0200 Subject: [PATCH 198/341] Move ANNOTATION MQC mixing to right place --- workflows/funcscan.nf | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index e0a8cac5..acfa9239 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -125,7 +125,6 @@ workflow FUNCSCAN { if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) ) { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) - ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files ) ch_new_annotation = ch_input_for_annotation .join( ANNOTATION.out.faa ) @@ -362,6 +361,8 @@ workflow FUNCSCAN { ) ) + ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files ) + MULTIQC ( ch_multiqc_files.collect(), ch_multiqc_config.toList(), From c9ce4dd4b050bd42dab660086a5a6e282ca65c34 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 17 Jun 2024 14:33:11 +0200 Subject: [PATCH 199/341] Fix multiqc annotation channel, fix prepped_input, have all BGC tools use GBK as input --- subworkflows/local/annotation.nf | 6 +++--- workflows/funcscan.nf | 8 +++++--- 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index 74bf9666..c593dcb8 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -22,10 +22,10 @@ workflow ANNOTATION { ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) ) { // Need to use pyrodigal for antiSMASH because prodigal GBK annotation format is incompatible with antiSMASH. + if ( params.annotation_tool == "pyrodigal" || ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && ( !params.bgc_skip_gecco || !params.bgc_skip_antismash || !params.bgc_skip_deepbgc ) ) ) { // Need to use Pyrodigal for BGC tools because Prodigal GBK annotation format is incompatible with them. - if ( params.annotation_tool == "prodigal" && params.run_bgc_screening == true && !params.bgc_skip_antismash ) { - log.warn("[nf-core/funcscan] Switching annotation tool to: pyrodigal. This is because prodigal annotations (in GBK format) are incompatible with antiSMASH. If you specifically wish to run prodigal instead, please skip antiSMASH or provide a pre-annotated GBK file in the samplesheet.") + if ( params.annotation_tool == "prodigal" ) { + log.warn("[nf-core/funcscan] Switching annotation tool to: Pyrodigal. This is because Prodigal annotations (in GBK format) are incompatible with antiSMASH, DeepBGC, and GECCO. If you specifically wish to run Prodigal instead, please skip BGC workflow or provide a pre-annotated GBK file in the samplesheet.") } PYRODIGAL ( fasta, "gbk" ) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index acfa9239..374b160e 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -122,20 +122,24 @@ workflow FUNCSCAN { */ // Some tools require annotated FASTAs - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash || !params.bgc_skip_deepbgc || !params.bgc_skip_gecco ) ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) + ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]} ) + ch_new_annotation = ch_input_for_annotation .join( ANNOTATION.out.faa ) .join( ANNOTATION.out.gbk ) } else { ch_new_annotation = Channel.empty() + ch_multiqc_files = ch_multiqc_files.mix( Channel.of([]) ) } // Mix back the preannotated samples with the newly annotated ones ch_prepped_input = ch_intermediate_input.preannotated + .mix( ch_intermediate_input.fastas ) .mix( ch_new_annotation ) .filter { meta, fasta, faa, gbk -> meta.category != 'long' } .multiMap { @@ -361,8 +365,6 @@ workflow FUNCSCAN { ) ) - ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files ) - MULTIQC ( ch_multiqc_files.collect(), ch_multiqc_config.toList(), From 9e80d2da8a452ad5147903801e6629c4a206efc4 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 17 Jun 2024 17:01:40 +0200 Subject: [PATCH 200/341] Fix BGC tools input channel --- subworkflows/local/bgc.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index ce059673..f8e53bf8 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -100,14 +100,14 @@ workflow BGC { ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) } - DEEPBGC_PIPELINE ( fastas, ch_deepbgc_database) + DEEPBGC_PIPELINE ( gbks, ch_deepbgc_database) ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) } // GECCO if ( !params.bgc_skip_gecco ) { - ch_gecco_input = fastas.groupTuple() + ch_gecco_input = gbks.groupTuple() .multiMap { fastas: [ it[0], it[1], [] ] } From ddd4441c526e24e71af5d79551fe90199fecd4d7 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 19 Jun 2024 09:40:25 +0200 Subject: [PATCH 201/341] Remove ugly warning from nf-validation --- nextflow.config | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 8c368156..c676b9e5 100644 --- a/nextflow.config +++ b/nextflow.config @@ -31,6 +31,9 @@ params { version = false pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' + // To stop the random warning coming from nf-validation, remove on upgrade to nf-schema + monochromeLogs = null + // Taxonomy classification options run_taxa_classification = false taxa_classification_tool = 'mmseqs2' @@ -244,7 +247,7 @@ params { // Schema validation default options validationFailUnrecognisedParams = false validationLenientMode = false - validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta' + validationSchemaIgnoreParams = 'genomes,igenomes_base,fasta,monochromeLogs' validationShowHiddenParams = false validate_params = true From bfb76e88b71e48d26687befc80d987e7e343e7b1 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 19 Jun 2024 09:40:50 +0200 Subject: [PATCH 202/341] Move multiQC file annotation mixing to the right place and fix duplicate process running --- workflows/funcscan.nf | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 98e2a120..dd5028f8 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -126,20 +126,16 @@ workflow FUNCSCAN { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) - ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]} ) - ch_new_annotation = ch_input_for_annotation .join( ANNOTATION.out.faa ) .join( ANNOTATION.out.gbk ) } else { ch_new_annotation = Channel.empty() - ch_multiqc_files = ch_multiqc_files.mix( Channel.of([]) ) } // Mix back the preannotated samples with the newly annotated ones ch_prepped_input = ch_intermediate_input.preannotated - .mix( ch_intermediate_input.fastas ) .mix( ch_new_annotation ) .filter { meta, fasta, faa, gbk -> meta.category != 'long' } .multiMap { @@ -367,6 +363,10 @@ workflow FUNCSCAN { ) ) + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { + ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]} ) + } + MULTIQC ( ch_multiqc_files.collect(), ch_multiqc_config.toList(), From 7673f80f8bd7f9960e609abdd64b41fab6a833c4 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 19 Jun 2024 13:07:07 +0200 Subject: [PATCH 203/341] Update paths (test_bgc_pyrodigal) --- tests/test_bgc_pyrodigal.nf.test | 24 ++++++++++++------------ tests/test_bgc_pyrodigal.nf.test.snap | 12 ++++++------ 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/tests/test_bgc_pyrodigal.nf.test b/tests/test_bgc_pyrodigal.nf.test index 57b90c8e..fae7969b 100644 --- a/tests/test_bgc_pyrodigal.nf.test +++ b/tests/test_bgc_pyrodigal.nf.test @@ -21,23 +21,23 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot(path("$outputDir/bgc/antismash/sample_2_long/css")).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip - { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot(path("$outputDir/bgc/antismash/sample_2/css")).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // DeepBGC - { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO { assert snapshot( - path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), // channel: genes - path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.features.tsv") // channel: features + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv") // channel: features ).match("gecco") } ) } diff --git a/tests/test_bgc_pyrodigal.nf.test.snap b/tests/test_bgc_pyrodigal.nf.test.snap index 11cffa9f..91716aaa 100644 --- a/tests/test_bgc_pyrodigal.nf.test.snap +++ b/tests/test_bgc_pyrodigal.nf.test.snap @@ -9,7 +9,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T15:33:48.422019665" + "timestamp": "2024-06-19T12:49:25.720352923" }, "deepbgc_bgc_gbk": { "content": [ @@ -19,17 +19,17 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T15:33:48.45466435" + "timestamp": "2024-06-19T13:05:44.435766452" }, "gecco": { "content": [ - "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", - "sample_2_long.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" + "sample_2.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T15:33:48.482173668" + "timestamp": "2024-06-19T12:49:25.732866237" } -} +} \ No newline at end of file From 18afe1fcfd040a34e541cf5d9a16f5a740db4b53 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 20 Jun 2024 11:34:20 +0200 Subject: [PATCH 204/341] Fix comBGC warning --- subworkflows/local/bgc.nf | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index f8e53bf8..98e22f92 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -151,14 +151,17 @@ workflow BGC { } // COMBGC - COMBGC ( ch_bgcresults_for_combgc ) - - ch_bgcresults_for_combgc.ifEmpty( - fastas.filter { - meta, fna -> - log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample ${meta.id}.") + ch_bgc_warning = fastas + .map { + meta, fasta -> + "[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}" } - ) + .collect() + + ch_bgcresults_for_combgc + .ifEmpty { log.warn(ch_bgc_warning.val[0]) } + + COMBGC ( ch_bgcresults_for_combgc ) ch_versions = ch_versions.mix( COMBGC.out.versions ) // COMBGC concatenation From a10963ddf330ac5e2e00ff9311a2ef366385ff78 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 20 Jun 2024 16:55:19 +0200 Subject: [PATCH 205/341] Add support for custom ABRicate custom databases --- modules.json | 2 +- modules/nf-core/abricate/run/main.nf | 19 ++++- modules/nf-core/abricate/run/meta.yml | 4 ++ .../nf-core/abricate/run/tests/main.nf.test | 64 +++++++++++++++++ .../abricate/run/tests/main.nf.test.snap | 72 +++++++++++++++++++ modules/nf-core/abricate/run/tests/tags.yml | 2 + nextflow.config | 1 + nextflow_schema.json | 23 +++--- subworkflows/local/arg.nf | 3 +- 9 files changed, 172 insertions(+), 18 deletions(-) create mode 100644 modules/nf-core/abricate/run/tests/main.nf.test create mode 100644 modules/nf-core/abricate/run/tests/main.nf.test.snap create mode 100644 modules/nf-core/abricate/run/tests/tags.yml diff --git a/modules.json b/modules.json index e6724c43..b79823ac 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "02dd89c60aa318ad8e8b6060856e90cb66481d2c", + "git_sha": "d19df066e54d6682cb534778418b586cadf30daa", "installed_by": ["modules"] }, "ampcombi": { diff --git a/modules/nf-core/abricate/run/main.nf b/modules/nf-core/abricate/run/main.nf index 5ec8a9a7..b0d8a68a 100644 --- a/modules/nf-core/abricate/run/main.nf +++ b/modules/nf-core/abricate/run/main.nf @@ -9,6 +9,7 @@ process ABRICATE_RUN { input: tuple val(meta), path(assembly) + path databasedir output: tuple val(meta), path("*.txt"), emit: report @@ -20,11 +21,27 @@ process ABRICATE_RUN { script: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}" + def datadir = databasedir ? "--datadir ${databasedir}" : '' """ abricate \\ $assembly \\ $args \\ - --threads $task.cpus > ${prefix}.txt + $datadir \\ + --threads $task.cpus \\ + > ${prefix}.txt + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + abricate: \$(echo \$(abricate --version 2>&1) | sed 's/^.*abricate //' ) + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def datadir = databasedir ? '--datadir ${databasedir}' : '' + """ + touch ${prefix}.txt cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/abricate/run/meta.yml b/modules/nf-core/abricate/run/meta.yml index 9c5f2177..927c21f6 100644 --- a/modules/nf-core/abricate/run/meta.yml +++ b/modules/nf-core/abricate/run/meta.yml @@ -21,6 +21,10 @@ input: type: file description: FASTA, GenBank or EMBL formatted file pattern: "*.{fa,fasta,fna,fa.gz,fasta.gz,fna.gz,gbk,gbk.gz,embl,embl.gz}" + - databasedir: + type: directory + description: Optional location of local copy of database files, possibly with custom databases set up with `abricate --setupdb` + pattern: "*/" output: - meta: type: map diff --git a/modules/nf-core/abricate/run/tests/main.nf.test b/modules/nf-core/abricate/run/tests/main.nf.test new file mode 100644 index 00000000..877bc3fa --- /dev/null +++ b/modules/nf-core/abricate/run/tests/main.nf.test @@ -0,0 +1,64 @@ +nextflow_process { + + name "Test Process ABRICATE_RUN" + script "../main.nf" + process "ABRICATE_RUN" + tag "modules" + tag "modules_nfcore" + tag "abricate" + tag "abricate/run" + + test("bacteroides_fragilis - genome.fa.gz") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + ] + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("bacteroides_fragilis - genome - stub") { + + options "-stub" + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + ] + input[1] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/abricate/run/tests/main.nf.test.snap b/modules/nf-core/abricate/run/tests/main.nf.test.snap new file mode 100644 index 00000000..9f598c4a --- /dev/null +++ b/modules/nf-core/abricate/run/tests/main.nf.test.snap @@ -0,0 +1,72 @@ +{ + "bacteroides_fragilis - genome - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,2204fb00277c287f5f3d82e28964aa03" + ], + "report": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,2204fb00277c287f5f3d82e28964aa03" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-19T21:06:27.483697023" + }, + "bacteroides_fragilis - genome": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,cd07e2953b127aed8d09bf1b2b903a1f" + ] + ], + "1": [ + "versions.yml:md5,2204fb00277c287f5f3d82e28964aa03" + ], + "report": [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,cd07e2953b127aed8d09bf1b2b903a1f" + ] + ], + "versions": [ + "versions.yml:md5,2204fb00277c287f5f3d82e28964aa03" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-19T21:06:20.036490495" + } +} \ No newline at end of file diff --git a/modules/nf-core/abricate/run/tests/tags.yml b/modules/nf-core/abricate/run/tests/tags.yml new file mode 100644 index 00000000..0a304886 --- /dev/null +++ b/modules/nf-core/abricate/run/tests/tags.yml @@ -0,0 +1,2 @@ +abricate/run: + - modules/nf-core/abricate/run/** diff --git a/nextflow.config b/nextflow.config index 8c368156..f455a25d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -179,6 +179,7 @@ params { arg_skip_abricate = false arg_abricate_db = 'ncbi' + arg_abricate_localdbdir = null arg_abricate_minid = 80 arg_abricate_mincov = 80 diff --git a/nextflow_schema.json b/nextflow_schema.json index c3b49d14..cde53db7 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1054,21 +1054,14 @@ "type": "string", "default": "ncbi", "fa_icon": "fas fa-layer-group", - "description": "Specify which of the provided public databases to use by ABRicate.", - "enum": [ - "argannot", - "card", - "ecoh", - "ecoli_vf", - "megares", - "ncbi", - "plasmidfinder", - "resfinder", - "vfdb", - "bacmet2", - "victors" - ], - "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate. \n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" + "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if --arg_abricate_localdbdir provided.", + "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`. \n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" + }, + "arg_abricate_localdbdir": { + "type": "string", + "description": "Path to user-defined local ABRicate database directory for using custom databases.", + "fa_icon": "far fa-folder-open", + "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with --arg_abricate_db.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" }, "arg_abricate_minid": { "type": "integer", diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 49d536d6..685f33c9 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -149,7 +149,8 @@ workflow ARG { // ABRicate run if ( !params.arg_skip_abricate ) { - ABRICATE_RUN ( fastas ) + abricate_dbdir = params.arg_abricate_localdbdir ? file(params.arg_abricate_localdbdir, checkIfExists: true) : false + ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) From 29701018c65a1694a96c4196af6dae5801529d0e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 20 Jun 2024 17:29:58 +0200 Subject: [PATCH 206/341] Fix warning if no BGC hits found --- subworkflows/local/bgc.nf | 29 +++++++++++++++++------------ 1 file changed, 17 insertions(+), 12 deletions(-) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 98e22f92..99d371e0 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -73,16 +73,22 @@ workflow BGC { ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) - ch_antismashresults_for_combgc = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir + ch_antismashresults = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir .mix( ANTISMASH_ANTISMASHLITE.out.gbk_input ) .groupTuple() .map{ meta, files -> - [meta, files.flatten()] + [ meta, files.flatten() ] } - ANTISMASH_ANTISMASHLITE.out.gbk_results.ifEmpty( - ch_antismashresults_for_combgc = Channel.empty() - ) + + // Filter out samples with no BGC hits + ch_antismashresults_for_combgc = ch_antismashresults + .join(fastas, remainder: false) + .join(ANTISMASH_ANTISMASHLITE.out.gbk_results, remainder: false) + .map { + meta, gbk_input, fasta, gbk_results -> + [ meta, gbk_input ] + } ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( ch_antismashresults_for_combgc ) } @@ -151,15 +157,14 @@ workflow BGC { } // COMBGC - ch_bgc_warning = fastas - .map { - meta, fasta -> - "[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}" - } - .collect() ch_bgcresults_for_combgc - .ifEmpty { log.warn(ch_bgc_warning.val[0]) } + .join(fastas, remainder: true) + .filter { + meta, bgcfile, fasta -> + if ( !bgcfile ) { log.warn("[nf-core/funcscan] BGC workflow: No hits found by BGC tools; comBGC summary tool will not be run for sample: ${meta.id}") } + return [meta, bgcfile, fasta] + } COMBGC ( ch_bgcresults_for_combgc ) ch_versions = ch_versions.mix( COMBGC.out.versions ) From 5119dc03500fb480f778f843301f967acf5f6b89 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 20 Jun 2024 20:23:16 +0200 Subject: [PATCH 207/341] Fix variable error and add docs --- docs/usage.md | 34 ++++++++++++++++++++++++++++++++++ subworkflows/local/arg.nf | 2 +- 2 files changed, 35 insertions(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 0e6463f4..d635ee78 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -177,6 +177,40 @@ For AMPcombi, nf-core/funcscan will by default download the most recent version The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. ::: +### Abricate + +The default ABRicate installation by default comes with a series of 'default' databases. + +- NCBI AMRFinderPlus (`ncbi`) +- CARD (`card`) +- Resfinder (`resfinder`) +- ARG-ANNOT (`argannot`) +- MEGARES (`megares`) +- EcOH (`echo`) +- PlasmidFinder (`plasmidfinder`) +- VFDB (`vfdb`) +- Ecoli_VF (`ecoli_vf`) + +Each can be specified by using the nf-core/funcscan flag, for example for card: `--arg_abricate_db card`. + +ABRicate also allows you to download additional and/or use custom databases. +For both of these, you will need to have your own local installation of ABRicate. +You then can download/add the custom database to the local installation's database directory, and supply this directory to the pipeline with the flag `--arg_abricate_localdbdir`, in combination with the name of the new database to `--arg_abricate_db `. + +For example, if you want to use the `bacmet2` database that does not come with the default installation, you could do the following + +```bash +## Create conda environment +conda create -n abricate -c bioconda abricate +conda activate abricate + +## Download the bacmet2 database +abricate-get_db --db bacmet2 ## the logging will tell you where the database is downloaded to, e.g. /home//bin/miniconda3/envs/abricate/db/bacmet2/sequences + +## Run nextflow +nextflow run nf-core/funcscan -r -profile docker --input samplesheet.csv --outdir --run_arg_screening --arg_abricate_localdbdir /home//bin/miniconda3/envs/abricate/db/ --arg_abricate_db bacmet2 +``` + ### AMRFinderPlus AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 685f33c9..50a44fdf 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -149,7 +149,7 @@ workflow ARG { // ABRicate run if ( !params.arg_skip_abricate ) { - abricate_dbdir = params.arg_abricate_localdbdir ? file(params.arg_abricate_localdbdir, checkIfExists: true) : false + abricate_dbdir = params.arg_abricate_localdbdir ? file(params.arg_abricate_localdbdir, checkIfExists: true) : [] ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) From 7dafc169d318f1b01513a6aab8b0cb5c6f1d6c82 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 20 Jun 2024 20:36:55 +0000 Subject: [PATCH 208/341] Update CHANGELOG.md [skip ci] --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a146128a..92d76abf 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -27,7 +27,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) -- [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names. (by @jfy133, @jasmezz) +- [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) ### `Dependencies` From 72c4da6b3f065dd1940fad3cfdd7a75277fe0c8e Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Fri, 21 Jun 2024 09:03:27 +0000 Subject: [PATCH 209/341] Apply suggestions from code review --- docs/usage.md | 6 +++--- nextflow_schema.json | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index d635ee78..69a5d7e6 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -179,11 +179,11 @@ The pipeline will automatically run Pyrodigal instead of Prodigal if the paramet ### Abricate -The default ABRicate installation by default comes with a series of 'default' databases. +The default ABRicate installation comes with a series of 'default' databases: - NCBI AMRFinderPlus (`ncbi`) - CARD (`card`) -- Resfinder (`resfinder`) +- ResFinder (`resfinder`) - ARG-ANNOT (`argannot`) - MEGARES (`megares`) - EcOH (`echo`) @@ -197,7 +197,7 @@ ABRicate also allows you to download additional and/or use custom databases. For both of these, you will need to have your own local installation of ABRicate. You then can download/add the custom database to the local installation's database directory, and supply this directory to the pipeline with the flag `--arg_abricate_localdbdir`, in combination with the name of the new database to `--arg_abricate_db `. -For example, if you want to use the `bacmet2` database that does not come with the default installation, you could do the following +For example, if you want to use the `bacmet2` database that does not come with the default installation, you could do: ```bash ## Create conda environment diff --git a/nextflow_schema.json b/nextflow_schema.json index cde53db7..b188e6a4 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1055,7 +1055,7 @@ "default": "ncbi", "fa_icon": "fas fa-layer-group", "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if --arg_abricate_localdbdir provided.", - "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`. \n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" + "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`.\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" }, "arg_abricate_localdbdir": { "type": "string", From 0c552c1c5097185dfbaa89be3d2540185c33e4b4 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Sun, 23 Jun 2024 08:36:10 +0200 Subject: [PATCH 210/341] Standard test-data specification across all new configs --- conf/test_bakta.config | 3 --- conf/test_bgc_bakta.config | 2 +- conf/test_bgc_pyrodigal.config | 2 +- conf/test_nothing.config | 4 ++-- conf/test_preannotated.config | 4 ++-- conf/test_preannotated_bgc.config | 2 +- conf/test_prokka.config | 4 ++-- conf/test_pyrodigal.config | 4 ++-- conf/test_taxonomy_bakta.config | 4 ++-- conf/test_taxonomy_prokka.config | 4 ++-- conf/test_taxonomy_pyrodigal.config | 4 ++-- 11 files changed, 17 insertions(+), 20 deletions(-) diff --git a/conf/test_bakta.config b/conf/test_bakta.config index 9f6dd7df..5352c043 100644 --- a/conf/test_bakta.config +++ b/conf/test_bakta.config @@ -23,9 +23,6 @@ params { input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' - annotation_tool = 'pyrodigal' - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - annotation_tool = 'bakta' annotation_bakta_db_downloadtype = 'light' diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config index 0e66024b..35d0f73e 100644 --- a/conf/test_bgc_bakta.config +++ b/conf/test_bgc_bakta.config @@ -20,7 +20,7 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' annotation_tool = 'bakta' annotation_bakta_db_downloadtype = "light" diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index 09558673..0eed83bd 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -20,7 +20,7 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' annotation_tool = 'pyrodigal' run_bgc_screening = true diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 43874183..95ff0b32 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -22,8 +22,8 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' annotation_tool = 'pyrodigal' diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index 1d0c31ab..2e4d7d90 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_preannotated.csv' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' annotation_tool = 'pyrodigal' diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config index f960b486..c06f5996 100644 --- a/conf/test_preannotated_bgc.config +++ b/conf/test_preannotated_bgc.config @@ -20,7 +20,7 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_preannotated.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' annotation_tool = 'pyrodigal' diff --git a/conf/test_prokka.config b/conf/test_prokka.config index f88be176..a595d1f5 100644 --- a/conf/test_prokka.config +++ b/conf/test_prokka.config @@ -20,12 +20,12 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' annotation_tool = 'prokka' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config index 2dfd888f..f0d514ea 100644 --- a/conf/test_pyrodigal.config +++ b/conf/test_pyrodigal.config @@ -20,12 +20,12 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' annotation_tool = 'pyrodigal' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index c0cd9733..f0f2e165 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -20,9 +20,9 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' run_taxa_classification = true annotation_tool = 'bakta' diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config index daeeae76..0aede235 100644 --- a/conf/test_taxonomy_prokka.config +++ b/conf/test_taxonomy_prokka.config @@ -20,9 +20,9 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' run_taxa_classification = true annotation_tool = 'prokka' diff --git a/conf/test_taxonomy_pyrodigal.config b/conf/test_taxonomy_pyrodigal.config index 5e60f3eb..da1e1a8b 100644 --- a/conf/test_taxonomy_pyrodigal.config +++ b/conf/test_taxonomy_pyrodigal.config @@ -20,9 +20,9 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' run_taxa_classification = true annotation_tool = 'pyrodigal' From ba572a9c10d7742e2ce7692486b8a151b2457729 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Sun, 23 Jun 2024 14:25:29 +0200 Subject: [PATCH 211/341] Start updating workflow --- docs/images/funcscan_metro_workflow.svg | 994 +++++++++++++----------- 1 file changed, 552 insertions(+), 442 deletions(-) diff --git a/docs/images/funcscan_metro_workflow.svg b/docs/images/funcscan_metro_workflow.svg index a12ea3ca..72393bec 100644 --- a/docs/images/funcscan_metro_workflow.svg +++ b/docs/images/funcscan_metro_workflow.svg @@ -2,9 +2,9 @@ hAMRonizationABRicateAMRFinderPlusDeepARGfARGeneRGIvcfvcffasta    gunzipgunzipMMseqs2MMseqs2SeqKitSeqKitProkkaProkkaProdigalPyrodigalBaktaBiosynthetic Gene Clusters (BGCs)StartScreeningToolsPreprocessingModuleToolsAggregation Aggregation ModulesToolsAntimicrobial Peptide Genes (AMPs)Annotation FilesTaxonomic assignmentsantiSMASHTaxonomic AssignmentscomBGCAMPcombiSummarySummaryantiSMASHGECCOGECCODeepBGCDeepBGCampirAMPlifyhmmsearchhmmsearchampirAMPlifyMacrelMacrelv1.2vcfvcffastavcfvcfgbkvcfvcffaa() Date: Mon, 24 Jun 2024 14:02:34 +0200 Subject: [PATCH 212/341] Update schema (until fargene), update some tests --- conf/test_pyrodigal.config | 7 ++ nextflow_schema.json | 104 +++++++++++----------- tests/test_bgc_bakta.nf.test | 24 ++--- tests/test_bgc_bakta.nf.test.snap | 6 +- tests/test_bgc_prokka.nf.test | 24 ++--- tests/test_bgc_prokka.nf.test.snap | 6 +- tests/test_bgc_pyrodigal.nf.test | 8 +- tests/test_bgc_pyrodigal.nf.test.snap | 2 +- tests/test_pyrodigal.nf.test | 102 ++++++++++----------- tests/test_pyrodigal.nf.test.snap | 122 ++------------------------ 10 files changed, 146 insertions(+), 259 deletions(-) diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config index f0d514ea..d698786d 100644 --- a/conf/test_pyrodigal.config +++ b/conf/test_pyrodigal.config @@ -25,6 +25,13 @@ params { run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' + bgc_antismash_databases = "/home/jfrangen/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash/databases" + bgc_antismash_installationdirectory = "/home/jfrangen/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash" + bgc_deepbgc_database = "/home/jfrangen/deepbgc_db/" + annotation_bakta_db_localpath = "/home/jfrangen/bakta-db-light/" + arg_deeparg_data = "/home/jfrangen/deeparg_db/" + arg_amrfinderplus_db = "/home/jfrangen/bakta-db-light/amrfinderplus-db/2024-01-31.1/" + arg_rgi_database = "/home/jfrangen/rgi_db/" run_amp_screening = true amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' diff --git a/nextflow_schema.json b/nextflow_schema.json index 41d536fd..b00019ba 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -19,19 +19,19 @@ "schema": "assets/schema_input.json", "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", - "description": "Path to comma-separated file containing information sample names and paths to corresponding FASTA files.", - "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing `sample name` and `path/to/your/contigs.fasta`. Use this parameter to specify its location. It has to be a comma-separated file with 2 columns, and a header row (`sample, fasta`). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", + "description": "Path to comma-separated file containing sample names and paths to corresponding FASTA files.", + "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing `sample name` and `path/to/your/contigs.fasta`. Use this parameter to specify its location. It has to be a comma-separated file with a header row (`sample,fasta` or `sample,fasta,protein,gbk`) and 2 or 4 (as specified by header row). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", "fa_icon": "fas fa-file-csv" }, "outdir": { "type": "string", "format": "directory-path", - "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on cloud infrastructure.", "fa_icon": "fas fa-folder-open" }, "email": { "type": "string", - "description": "Email address for completion summary.", + "description": "E-mail address for completion summary.", "fa_icon": "fas fa-envelope", "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" @@ -52,7 +52,7 @@ "properties": { "run_amp_screening": { "type": "boolean", - "description": "Activate antimicrobial peptide screening tools.", + "description": "Activate antimicrobial peptide genes screening tools.", "fa_icon": "fas fa-check-circle" }, "run_arg_screening": { @@ -104,13 +104,13 @@ "taxa_classification_mmseqs_databases_id": { "type": "string", "default": "Kalamari", - "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", + "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases ", "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" }, "taxa_classification_mmseqs_databases_savetmp": { "type": "boolean", - "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", + "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases: `--remove-tmp-files`", "description": "Specify whether the temporary files should be saved.", "fa_icon": "fas fa-file-download" } @@ -125,56 +125,56 @@ "properties": { "taxa_classification_mmseqs_taxonomy_savetmp": { "type": "boolean", - "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--remove-tmp-files`\".\n", + "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--remove-tmp-files`", "description": "Specify whether to save the temporary files.", "fa_icon": "fab fa-adversal" }, "taxa_classification_mmseqs_taxonomy_searchtype": { "type": "integer", "default": 2, - "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--search-type`\".", + "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--search-type`", "description": "Specify the alignment type between database and query.", "fa_icon": "fas fa-align-center" }, "taxa_classification_mmseqs_taxonomy_lcaranks": { "type": "string", "default": "kingdom,phylum,class,order,family,genus,species", - "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final `.tsv` file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-ranks`\".", + "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final `.tsv` file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--lca-ranks`", "description": "Specify the taxonomic levels to display in the result table.", "fa_icon": "fas fa-stream" }, "taxa_classification_mmseqs_taxonomy_taxlineage": { "type": "integer", "default": 1, - "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g. 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", + "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g. 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--tax-lineage`", "description": "Specify whether to include or remove the taxonomic lineage.", "fa_icon": "fab fa-audible" }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "string", "default": "5.0", - "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", + "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "string", "default": "2.0", - "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--orf-filter-s`\".", + "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", "fa_icon": "fas fa-clock" }, "taxa_classification_mmseqs_taxonomy_lcamode": { "type": "integer", "default": 3, - "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like E-value and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", + "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like E-value and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--lca-mode`", "description": "Specify the mode to assign the taxonomy.", "fa_icon": "fas fa-broom" }, "taxa_classification_mmseqs_taxonomy_votemode": { "type": "integer", "default": 1, - "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--vote-mode`\".", + "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--vote-mode`", "description": "Specify the weights of the taxonomic assignment.", "fa_icon": "fas fa-poll" } @@ -206,14 +206,14 @@ "annotation_bakta": { "title": "Annotation: BAKTA", "type": "object", - "description": "These parameters influence the annotation algorithm of Bacteria used by BAKTA.", + "description": "These parameters influence the bacterial annotation algorithm used by BAKTA.", "default": "", "properties": { "annotation_bakta_db_localpath": { "type": "string", "fa_icon": "fas fa-database", - "description": "Specify a path to BAKTA database.", - "help_text": "Specify a path to a database that is prepared in a BAKTA format." + "description": "Specify a path to a BAKTA database.", + "help_text": "If a local database shall be provided, specify the path to that database which is prepared in a BAKTA format." }, "annotation_bakta_db_downloadtype": { "type": "string", @@ -259,7 +259,7 @@ "annotation_bakta_complete": { "type": "boolean", "description": "Specify that all contigs are complete replicons.", - "help_text": "This flag expects contigs that make up complete chromosomes and/or plasmids. By calling it, the user ensured that the contigs are complete replicons. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--complete`", + "help_text": "This flag expects contigs that make up complete chromosomes and/or plasmids. By calling it, the user ensures that the contigs are complete replicons. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--complete`", "fa_icon": "far fa-circle" }, "annotation_bakta_renamecontigheaders": { @@ -271,7 +271,7 @@ "annotation_bakta_compliant": { "type": "boolean", "description": "Clean the result annotations to standardise them to Genbank/ENA conventions.", - "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the '--min-contig-length' will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--compliant`", + "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the `--min-contig-length` will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--compliant`", "fa_icon": "fas fa-check" }, "annotation_bakta_trna": { @@ -295,7 +295,7 @@ "annotation_bakta_ncrna": { "type": "boolean", "description": "Activate ncRNA detection & annotation.", - "help_text": "This flag activates [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA genes.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis including distinguishing between ncRNA gene types: sRNA, antisense, ribozyme and antitoxin. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--ncrna`", + "help_text": "This flag activates [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA genes.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis includes distinguishing between ncRNA gene types: sRNA, antisense, ribozyme and antitoxin. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--ncrna`", "fa_icon": "fas fa-forward" }, "annotation_bakta_ncrnaregion": { @@ -313,13 +313,13 @@ "annotation_bakta_skipcds": { "type": "boolean", "description": "Skip CDS detection & annotation.", - "help_text": "This flag skips CDS prediction that is done by [PYRODIGAL](https://github.com/althonos/pyrodigal) with which the distinct prediction for complete replicons and uncompleted contigs is done.\nFor more information on how BAKTA predicts CDS please refer to BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-cds`", + "help_text": "This flag skips CDS prediction that is done by [PYRODIGAL](https://github.com/althonos/pyrodigal) with which the distinct prediction for complete replicons and uncompleted contigs is done.\nFor more information on how BAKTA predicts CDS please refer to the BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-cds`", "fa_icon": "fas fa-forward" }, "annotation_bakta_pseudo": { "type": "boolean", "description": "Activate pseudogene detection & annotation.", - "help_text": "This flag activates the search for reference Phytochelatin Synthase genes (PCSs) using hypothetical CDS as seed sequences, then aligns the translated PCSs against up-/downstream-elongated CDS regions. For more info refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-pseudo`", + "help_text": "This flag activates the search for reference Phytochelatin Synthase genes (PCSs) using 'hypothetical' CDS as seed sequences, then aligns the translated PCSs against up-/downstream-elongated CDS regions. More details can be found in the BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-pseudo`", "fa_icon": "fas fa-forward" }, "annotation_bakta_skipsorf": { @@ -331,7 +331,7 @@ "annotation_bakta_gap": { "type": "boolean", "description": "Activate gap detection & annotation.", - "help_text": "Activates any gene annotation found within contig assembly gaps. For more info. please refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-gap`", + "help_text": "Activates any gene annotation found within contig assembly gaps. More details can be found in the BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-gap`", "fa_icon": "fas fa-forward" }, "annotation_bakta_ori": { @@ -359,7 +359,7 @@ "annotation_prokka_singlemode": { "type": "boolean", "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", - "help_text": "By default, Prokka's --metagenome mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", + "help_text": "By default, Prokka's `--metagenome` mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", "fa_icon": "fas fa-braille" }, "annotation_prokka_rawproduct": { @@ -389,14 +389,14 @@ "type": "integer", "default": 1, "description": "Minimum contig size required for annotation (bp).", - "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be >= 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", + "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be ≥ 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", "fa_icon": "fas fa-ruler-horizontal" }, "annotation_prokka_evalue": { "type": "number", "default": 0.000001, - "description": "Minimum e-value cut-off.", - "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", + "description": "E-value cut-off.", + "help_text": "Specifiy the maximum E-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" }, "annotation_prokka_coverage": { @@ -452,7 +452,7 @@ "annotation_prodigal_singlemode": { "type": "boolean", "description": "Specify whether to use Prodigal's single-genome mode for long sequences.", - "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`", + "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default. Providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`", "fa_icon": "far fa-circle" }, "annotation_prodigal_closed": { @@ -523,7 +523,7 @@ "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify whether to save pipeline-downloaded databases in your results directory.", - "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_databases` while save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, BAKTA, CARD, DeepARG, DeepBGC, and DRAMP.\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" + "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_databases` will save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, Bakta, CARD (for RGI), DeepARG, DeepBGC, and DRAMP (for AMPcombi2).\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" } }, "fa_icon": "fas fa-database" @@ -551,14 +551,14 @@ "properties": { "amp_skip_ampir": { "type": "boolean", - "description": "Skip AMPir during AMP-screening.", + "description": "Skip ampir during AMP-screening.", "fa_icon": "fas fa-ban" }, "amp_ampir_model": { "type": "string", "default": "precursor", "description": "Specify which machine learning classification model to use.", - "help_text": "AMPir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, \"precursor\" and \"mature\". \n\nThe precursor module is better for predicted proteins from a translated transcriptome or translated gene models. The alternative model (mature) is best suited for AMP sequences after post-translational processing, typically from direct proteomic sequencing.\n\nMore information can be found in the AMPir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir: `model =`", + "help_text": "Ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, \"precursor\" and \"mature\". \n\nThe precursor module is better for predicted proteins from a translated transcriptome or translated gene models. The alternative model (mature) is best suited for AMP sequences after post-translational processing, typically from direct proteomic sequencing.\n\nMore information can be found in the ampir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir: `model =`", "enum": ["precursor", "mature"], "fa_icon": "fas fa-layer-group" }, @@ -566,7 +566,7 @@ "type": "integer", "default": 10, "description": "Specify minimum protein length for prediction calculation.", - "help_text": "Filters result for minimum protein length.\nNote that amino acid sequences that are shorter than 10 amino acids long and/or contain anything other than the standard 20 amino acids are not evaluated and will contain an NA as their prob_AMP value\n\nMore information can be found in the AMPir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir parameter: `min_length` in the `calculate_features()` function", + "help_text": "Filters result for minimum protein length.\nNote that amino acid sequences that are shorter than 10 amino acids long and/or contain anything other than the standard 20 amino acids are not evaluated and will contain an NA as their \"prob_AMP value.\"\n\nMore information can be found in the ampir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir parameter: `min_length` in the `calculate_features()` function", "fa_icon": "fas fa-ruler-horizontal" } }, @@ -636,21 +636,21 @@ "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", - "help_text": "AMPcombi uses the 'general AMPs' dataset of the (DRAMP database)[http://dramp.cpu-bioinfor.org/downloads/] for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. a fasta file with a `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", + "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" }, "amp_ampcombi_parsetables_cutoff": { "type": "number", "default": 0.6, "description": "Assigns the prediction tools' cut-offs.", - "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. This applies to all prediction tools except for HMMER-HMMSEARCH, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", + "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi2 summary table. This applies to all prediction tools except for hmmsearch, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_aalength": { "type": "integer", "default": 100, "description": "Filter out all amino acid fragments shorter than this number.", - "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", + "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi2 summary table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", "fa_icon": "fas fa-ruler" }, "amp_ampcombi_parsetables_dbevalue": { @@ -664,7 +664,7 @@ "type": "number", "default": 0.06, "description": "Retain HMM hits that have an e-value lower than this.", - "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", + "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi2 summary table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", "fa_icon": "fas fa-sort-numeric-up" }, "amp_ampcombi_parsetables_windowstopcodon": { @@ -683,36 +683,36 @@ }, "amp_ampcombi_parsetables_removehitswostopcodons": { "type": "boolean", - "description": "Remove hits that have no stop codon upstream and downstream of the AMP", - "help_text": "Removes any hits/CDSs that don't have a stop codon found in the window downstream or upstream of the CDS assigned by '--amp_ampcombi_parsetables_windowstopcodon'. We recommend to turn it on if the results will be used downstream experimentally.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--remove_stop_codons`", + "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", + "help_text": "Removes any hits/CDSs that don't have a stop codon found in the window downstream or upstream of the CDS assigned by `--amp_ampcombi_parsetables_windowstopcodon`. We recommend to turn it on if the results will be used downstream experimentally.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--remove_stop_codons`", "fa_icon": "fas fa-ban" }, "amp_ampcombi_parsetables_ampir": { "type": "string", "default": ".ampir.tsv", "description": "Assigns the file extension used to identify AMPIR output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_amplify": { "type": "string", "default": ".amplify.tsv", "description": "Assigns the file extension used to identify AMPLIFY output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_macrel": { "type": "string", "default": ".macrel.prediction", "description": "Assigns the file extension used to identify MACREL output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_hmmsearch": { "type": "string", "default": ".hmmer_hmmsearch.txt", "description": "Assigns the file extension used to identify HMMER/HMMSEARCH output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", "fa_icon": "fas fa-address-card" } }, @@ -721,7 +721,7 @@ "amp_ampcombi2_cluster": { "title": "AMP: ampcombi2 cluster", "type": "object", - "description": "Clustering submodule of AMPCOMBI2", + "description": "Clustering submodule of AMPcombi2", "default": "", "properties": { "amp_ampcombi_cluster_covmode": { @@ -768,8 +768,8 @@ }, "amp_ampcombi_cluster_removesingletons": { "type": "boolean", - "description": "Remove any hits that formed a single member cluster.", - "help_text": "Removes any AMP hits that formed a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", + "description": "Remove any hits that form a single member cluster.", + "help_text": "Removes any AMP hits that form a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", "fa_icon": "fas fa-book-dead" } }, @@ -792,7 +792,7 @@ "type": "string", "fa_icon": "fas fa-layer-group", "help_text": "Specify the path to a local version of the ARMFinderPlus database. If no input is given, the pipeline will download the database for you.\n\n See the nf-core/funcscan usage [documentation](https://nf-co.re/funcscan/usage) for more information.", - "description": "Specify the path to a local version of the ARMfinderPlus database." + "description": "Specify the path to a local version of the ARMFinderPlus database." }, "arg_amrfinderplus_identmin": { "type": "number", @@ -848,14 +848,14 @@ "type": "string", "fa_icon": "fab fa-deezer", "description": "Specify the path to the DeepARG database.", - "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/usage)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." + "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." }, "arg_deeparg_data_version": { "type": "integer", "default": 2, "description": "Specify the numeric version number of a user supplied DeepaRG database.", "fa_icon": "fas fa-code-branch", - "help_text": "The DeepARG tool itself does not report explicit the database version it uses. We assume the latest version (as downloaded by the tool's database download module), however if you supply a different database, you must supply the version with this parameter for use with the downstream hAMRonization tool.\n\nThe version number must be without any leading `v` etc." + "help_text": "The DeepARG tool itself does not report explicitly the database version it uses. We assume the latest version (as downloaded by the tool's database download module), however if you supply a different database, you must supply the version with this parameter for use with the downstream hAMRonization tool.\n\nThe version number must be without any leading `v` etc." }, "arg_deeparg_model": { "type": "string", @@ -876,14 +876,14 @@ "type": "number", "default": 1e-10, "description": "Specify E-value cutoff under which hits are discarded.", - "help_text": "Sets the cutoff value for Evalue below which hits are discarded\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-evalue`", + "help_text": "Sets the cutoff value for Evalue below which hits are discarded.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-evalue`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_alignmentidentity": { "type": "integer", "default": 50, "description": "Specify percent identity cutoff for sequence alignment under which hits are discarded.", - "help_text": "Sets the value for Identity cutoff for sequence alignment\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-identity`", + "help_text": "Sets the value for Identity cutoff for sequence alignment.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-identity`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_alignmentoverlap": { @@ -920,7 +920,7 @@ "type": "string", "default": "class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme", "description": "Specify comma-separated list of which pre-defined HMM models to screen against", - "help_text": "Specify via a comma separated list any of the hmm-models of the pre-defined models:\n - Class A beta-lactamases: `class_a`\n - Subclass B1 and B2 beta-lactamases: `class_b_1_2`\n - Subclass B3 beta-lactamases: `class_b_3`\n - Class C beta-lactamases: `class_c\n - Class D beta-lactamases: `class_d_1`, `class_d_2`\n - qnr: `qnr`\n - Tetracycline resistance genes `tet_efflux`, `tet_rpg`, `tet_enzyme`\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n For example: `--arg_fargenemodel 'class_a,qnr,tet_enzyme'`\n\n> Modifies tool parameter(s):\n\n> - fARGene: `--hmm-model`", + "help_text": "Specify via a comma separated list any of the hmm-models of the pre-defined models:\n- Class A beta-lactamases: `class_a`\n- Subclass B1 and B2 beta-lactamases: `class_b_1_2`\n- Subclass B3 beta-lactamases: `class_b_3`\n- Class C beta-lactamases: `class_c`\n- Class D beta-lactamases: `class_d_1`, `class_d_2`\n- qnr: `qnr`\n- Tetracycline resistance genes `tet_efflux`, `tet_rpg`, `tet_enzyme`\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n For example: `--arg_fargenemodel 'class_a,qnr,tet_enzyme'`\n\n>Modifies tool parameter(s):\n> - fARGene: `--hmm-model`", "fa_icon": "fas fa-layer-group" }, "arg_fargene_savetmpfiles": { diff --git a/tests/test_bgc_bakta.nf.test b/tests/test_bgc_bakta.nf.test index b2100cbf..37a0a0b1 100644 --- a/tests/test_bgc_bakta.nf.test +++ b/tests/test_bgc_bakta.nf.test @@ -21,23 +21,23 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot(path("$outputDir/bgc/antismash/sample_2_long/css")).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip - { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot(path("$outputDir/bgc/antismash/sample_2/css")).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // DeepBGC - { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("Putative BGCs predicted using DeepBGC") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO { assert snapshot( - path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), // channel: genes - path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.features.tsv") // channel: features + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv") // channel: features ).match("gecco") } ) } diff --git a/tests/test_bgc_bakta.nf.test.snap b/tests/test_bgc_bakta.nf.test.snap index d65f8c13..e1856206 100644 --- a/tests/test_bgc_bakta.nf.test.snap +++ b/tests/test_bgc_bakta.nf.test.snap @@ -13,7 +13,7 @@ }, "deepbgc_bgc_gbk": { "content": [ - "sample_2_long.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_2.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", @@ -23,8 +23,8 @@ }, "gecco": { "content": [ - "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", - "sample_2_long.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" + "sample_2.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { "nf-test": "0.8.4", diff --git a/tests/test_bgc_prokka.nf.test b/tests/test_bgc_prokka.nf.test index 44828c3d..0fe53cd5 100644 --- a/tests/test_bgc_prokka.nf.test +++ b/tests/test_bgc_prokka.nf.test @@ -21,23 +21,23 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot(path("$outputDir/bgc/antismash/sample_2_long/css")).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.zip").exists() }, // channel: zip - { assert path("$outputDir/bgc/antismash/sample_2_long/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2_long/regions.js").text.contains('PROKKA_1') }, // channel: json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot(path("$outputDir/bgc/antismash/sample_2/css")).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('PROKKA_1') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // DeepBGC - { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2_long/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2_long/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("Putative BGCs predicted using DeepBGC") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO { assert snapshot( - path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), // channel: genes - path("$outputDir/bgc/gecco/sample_2_long/sample_2_long.features.tsv") // channel: features + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv") // channel: features ).match("gecco") } ) } diff --git a/tests/test_bgc_prokka.nf.test.snap b/tests/test_bgc_prokka.nf.test.snap index 10f85a18..8f7ceed5 100644 --- a/tests/test_bgc_prokka.nf.test.snap +++ b/tests/test_bgc_prokka.nf.test.snap @@ -13,7 +13,7 @@ }, "deepbgc_bgc_gbk": { "content": [ - "sample_2_long.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_2.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", @@ -23,8 +23,8 @@ }, "gecco": { "content": [ - "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", - "sample_2_long.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" + "sample_2.genes.tsv:md5,050b82ca462430ecc0635acb2e297531", + "sample_2.features.tsv:md5,79354868ee3de6fdc419195b8fa8edb6" ], "meta": { "nf-test": "0.8.4", diff --git a/tests/test_bgc_pyrodigal.nf.test b/tests/test_bgc_pyrodigal.nf.test index fae7969b..cab97577 100644 --- a/tests/test_bgc_pyrodigal.nf.test +++ b/tests/test_bgc_pyrodigal.nf.test @@ -29,10 +29,10 @@ nextflow_pipeline { { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log // DeepBGC - { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2_long.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk - { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2_long.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2_long') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2_long.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk // GECCO { assert snapshot( diff --git a/tests/test_bgc_pyrodigal.nf.test.snap b/tests/test_bgc_pyrodigal.nf.test.snap index 91716aaa..0017244d 100644 --- a/tests/test_bgc_pyrodigal.nf.test.snap +++ b/tests/test_bgc_pyrodigal.nf.test.snap @@ -13,7 +13,7 @@ }, "deepbgc_bgc_gbk": { "content": [ - "sample_2_long.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_2.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test index 4cef526d..b9a9718e 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_pyrodigal.nf.test @@ -22,96 +22,82 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), - path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), - path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa") + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv"), - path("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv"), - path("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv") + path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") ).match("amplify") }, // HMMsearch - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, // Macrel { assert snapshot( - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), - path("$outputDir/amp/macrel/sample_1_short/README.md"), - path("$outputDir/amp/macrel/sample_2_short/README.md"), - path("$outputDir/amp/macrel/sample_2_long/README.md"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt") + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel_log.txt") ).match("macrel") }, // ampcombi - { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1") }, + { assert snapshot( + path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log") + ).match("ampcombi_logfiles") }, // DeepARG { assert snapshot( - path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG") + path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG") ).match("deeparg_tsv_ARG") }, - { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, - { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, - { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, - { assert path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.potential.ARG").text.contains("#ARG") }, - { assert path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.potential.ARG").text.contains("#ARG") }, - { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, + { assert file("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate { assert snapshot( - path("$outputDir/arg/abricate/sample_1_short/sample_1_short.txt"), - path("$outputDir/arg/abricate/sample_2_short/sample_2_short.txt"), - path("$outputDir/arg/abricate/sample_2_long/sample_2_long.txt") + path("$outputDir/arg/abricate/sample_1/sample_1.txt"), + path("$outputDir/arg/abricate/sample_2/sample_2.txt"), ).match("abricate") }, // AMRFinderPlus { assert snapshot( - path("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv") + path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv"), ).match("amrfinderplus") }, // RGI { assert snapshot( - path("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt"), - path("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt"), - path("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt") + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), ).match("rgi") }, // fARGene { assert snapshot( - path("$outputDir/arg/fargene/sample_1_short/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_short/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_long/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_short/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_long/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1_short/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2_short/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2_long/fargene_analysis.log") + path("$outputDir/arg/fargene/sample_1/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1/fargene_analysis.log"), + path("$outputDir/arg/fargene/sample_2/fargene_analysis.log"), ).match("fargene") }, // hamronization diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap index 9f850cab..6952d27e 100644 --- a/tests/test_pyrodigal.nf.test.snap +++ b/tests/test_pyrodigal.nf.test.snap @@ -1,132 +1,26 @@ { - "hamronization_summarize": { - "content": [ - "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-12T17:16:55.144405193" - }, - "abricate": { - "content": [ - "sample_1_short.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2_short.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2_long.txt:md5,69af3321b0bc808b7ef85f102395736f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-12T17:16:55.041248522" - }, - "fargene": { - "content": [ - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "fargene_analysis.log:md5,773ee9bee4f9d8b136ca9ff24dba45ce", - "fargene_analysis.log:md5,c3567fe1fc558320cd03ab86caabd240", - "fargene_analysis.log:md5,0ba1033a364e81325b30b66f3231c877" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-12T17:16:55.120328317" - }, - "rgi": { - "content": [ - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-12T17:16:55.095764981" - }, - "deeparg_tsv_ARG": { - "content": [ - "sample_1_short.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", - "sample_2_short.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", - "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-12T17:16:55.003287183" - }, "ampir": { "content": [ - "sample_1_short.ampir.tsv:md5,e712a287917c3dd17b5f8285d0e97133", - "sample_1_short.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", - "sample_2_short.ampir.tsv:md5,2fea760bacd9ebc2cb938c728aa4a6b9", - "sample_2_short.ampir.faa:md5,a0a42be0f5aa3b9be5e6482ff88a6fb2", - "sample_2_long.ampir.tsv:md5,0a1efb048004b35d93a553a0fe850678", - "sample_2_long.ampir.faa:md5,4cbce2b01da7ebb91ed194d25209f672" + "sample_1.ampir.tsv:md5,9073f195794713630a1978d04b518e0c", + "sample_1.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", + "sample_2.ampir.tsv:md5,35e6cc94ed24ecd5a11467030aa60fbd", + "sample_2.ampir.faa:md5,10703626fac93067725cfbcd5dd24f0b" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:16:54.93305068" + "timestamp": "2024-06-24T13:15:19.075686547" }, "amplify": { "content": [ - "sample_1_short.tsv:md5,b8385e808a32a6c97a18ea3d794da72a", - 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z-gWLMZl35&qq?zJ_oWl2F#8D7QEhTYOjg*m^7qy2c=S8)*8lPK{0j2_|czc5N zf{C4c+V6kABK|B92LAo^?jG8TCJcI?3?sap<2Hk`m7c1HOPsaCS5`h-w61ish9Mx%|(sj$!B^3F#durI-O| zit|fb_VHf1hX88faOU*s+(sc(Xek)G{ObhVn9hg9Nf+@mZkIDlrJCShKkatjNk*+^ zYo-7BqyO`_z(?Ms|MemN^G`PG{yMM!`RlL$zEj+~^1nao-~amgxBvT=U)Sl^pZ@QP w{ojH4bsB#C>HnUWe=#M$E(^{7U(d^uXUw%TeAE`#zY>L<{9 diff --git a/docs/images/funcscan_metro_workflow.svg b/docs/images/funcscan_metro_workflow.svg index 72393bec..df6b57d2 100644 --- a/docs/images/funcscan_metro_workflow.svg +++ b/docs/images/funcscan_metro_workflow.svg @@ -2,9 +2,9 @@ vcftsvvcftsvhAMRonizationhAMRonizationABRicateABRicateAMRFinderPlusAMRFinderPlusDeepARGDeepARGfARGenefARGeneRGIfuncscanRGIgunzipMMseqs2funcscangunzipMMseqs2SeqKitProkkaProdigalPyrodigalBaktaSeqKitProkkaProdigalPyrodigalBaktaBiosynthetic Gene Clusters (BGCs)Antimicrobial Peptide Genes (AMPs)Antibiotic Resistance Genes (ARGs)Biosynthetic Gene Clusters (BGCs)LEGENDLEGENDScreeningToolsScreeningToolsPreprocessingToolsPreprocessingToolsAggregation ToolsAggregation ToolsAntimicrobial Peptide Genes (AMPs)Antibiotic Resistance Genes (ARGs)Annotation FilesAnnotation FilesTaxonomic AssignmentsTaxonomic ClassificationAMPcombicomBGCSummarycomBGCantiSMASHAMPcombiGECCOSummaryantiSMASHGECCODeepBGCDeepBGChmmsearchhmmsearchhmmsearchampirAMPlifyMacrelampirAMPlifyv1.2vcfvcfMacrelv1.2vcfvcffastavcffastavcfvcfvcfgbkvcfvcffaa(gbkvcf)vcffaa() + id="g6322" /> From f036b995a3f5f52e5429aac50514d52f47c84f24 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 25 Jun 2024 19:10:42 +0200 Subject: [PATCH 214/341] Finish pyrodigal and prokka tests, update schema --- conf/test_pyrodigal.config | 7 -- nextflow_schema.json | 186 +++++++++++++++--------------- tests/test_prokka.nf.test | 105 ++++++++--------- tests/test_prokka.nf.test.snap | 98 ++++++++-------- tests/test_pyrodigal.nf.test | 17 +-- tests/test_pyrodigal.nf.test.snap | 104 ++++++++++++++++- 6 files changed, 296 insertions(+), 221 deletions(-) diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config index d698786d..f0d514ea 100644 --- a/conf/test_pyrodigal.config +++ b/conf/test_pyrodigal.config @@ -25,13 +25,6 @@ params { run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' - bgc_antismash_databases = "/home/jfrangen/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash/databases" - bgc_antismash_installationdirectory = "/home/jfrangen/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash" - bgc_deepbgc_database = "/home/jfrangen/deepbgc_db/" - annotation_bakta_db_localpath = "/home/jfrangen/bakta-db-light/" - arg_deeparg_data = "/home/jfrangen/deeparg_db/" - arg_amrfinderplus_db = "/home/jfrangen/bakta-db-light/amrfinderplus-db/2024-01-31.1/" - arg_rgi_database = "/home/jfrangen/rgi_db/" run_amp_screening = true amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' diff --git a/nextflow_schema.json b/nextflow_schema.json index b00019ba..734b8444 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -99,7 +99,7 @@ "taxa_classification_mmseqs_databases_localpath": { "description": "Specify a path to MMseqs2-formatted database.", "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", - "fa_icon": "fab fa-stackpath" + "fa_icon": "fab fa-database" }, "taxa_classification_mmseqs_databases_id": { "type": "string", @@ -115,7 +115,7 @@ "fa_icon": "fas fa-file-download" } }, - "fa_icon": "far fa-address-card" + "fa_icon": "far fa-database" }, "taxonomic_classification_mmseqs2_taxonomy": { "title": "Taxonomic classification: MMseqs2 taxonomy", @@ -359,13 +359,13 @@ "annotation_prokka_singlemode": { "type": "boolean", "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", - "help_text": "By default, Prokka's `--metagenome` mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", + "help_text": "By default, Prokka's `--metagenome` mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", "fa_icon": "fas fa-braille" }, "annotation_prokka_rawproduct": { "type": "boolean", "description": "Suppress the default clean-up of the gene annotations.", - "help_text": "By default, annotation in Prokka is carried out by alignment to other proteins in its database, or the databases the user provides via the tools `--proteins` flag. The resulting annotations are then cleaned up to standardise them to Genbank/ENA conventions.\n'Vague names' are set to 'hypothetical proteins', 'possible/probable/predicted' are set to 'putative' and 'EC/CPG and locus tag ids' are removed.\n\nBy supplying this flag you stop such clean up leaving the original annotation names.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\nThis flag suppresses this default behavior of Prokka (which is to perform the cleaning).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rawproduct`", + "help_text": "By default, annotation in Prokka is carried out by alignment to other proteins in its database, or the databases the user provides via the tools `--proteins` flag. The resulting annotations are then cleaned up to standardise them to Genbank/ENA conventions.\n'Vague names' are set to 'hypothetical proteins', 'possible/probable/predicted' are set to 'putative' and 'EC/CPG and locus tag ids' are removed.\n\nBy supplying this flag you stop such clean up leaving the original annotation names.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\nThis flag suppresses this default behavior of Prokka (which is to perform the cleaning).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rawproduct`", "fa_icon": "fab fa-product-hunt" }, "annotation_prokka_kingdom": { @@ -373,7 +373,7 @@ "default": "Bacteria", "fa_icon": "fab fa-accusoft", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -382,28 +382,28 @@ "minimum": 0, "maximum": 25, "description": "Specify the translation table used to annotate the sequences.", - "help_text": "Specify the translation table used to annotate the sequences. All possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). This flag is required if the flag `--kingdom` is assigned.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--gcode`", + "help_text": "Specify the translation table used to annotate the sequences. All possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). This flag is required if the flag `--kingdom` is assigned.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--gcode`", "fa_icon": "fas fa-border-none" }, "annotation_prokka_mincontiglen": { "type": "integer", "default": 1, "description": "Minimum contig size required for annotation (bp).", - "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be ≥ 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", + "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be ≥ 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", "fa_icon": "fas fa-ruler-horizontal" }, "annotation_prokka_evalue": { "type": "number", "default": 0.000001, "description": "E-value cut-off.", - "help_text": "Specifiy the maximum E-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", + "help_text": "Specifiy the maximum E-value used for filtering the alignment hits.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" }, "annotation_prokka_coverage": { "type": "integer", "default": 80, "description": "Set the assigned minimum coverage.", - "help_text": "Specify the minimum coverage percent of the annotated genome. This must be set between 0-100.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--coverage`", + "help_text": "Specify the minimum coverage percent of the annotated genome. This must be set between 0-100.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--coverage`", "fa_icon": "fas fa-align-right", "minimum": 0, "maximum": 100 @@ -411,27 +411,27 @@ "annotation_prokka_cdsrnaolap": { "type": "boolean", "description": "Allow transfer RNA (trRNA) to overlap coding sequences (CDS).", - "help_text": "Allow transfer RNA (trRNA) to overlap coding sequences (CDS). Transfer RNAs are short stretches of nucleotide sequences that link mRNA and the amino acid sequence of proteins. Their presence helps in the annotation of the sequences, because each trRNA can only be attached to one type of amino acid.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--cdsrnaolap`", + "help_text": "Allow transfer RNA (trRNA) to overlap coding sequences (CDS). Transfer RNAs are short stretches of nucleotide sequences that link mRNA and the amino acid sequence of proteins. Their presence helps in the annotation of the sequences, because each trRNA can only be attached to one type of amino acid.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--cdsrnaolap`", "fa_icon": "fas fa-align-justify" }, "annotation_prokka_rnammer": { "type": "boolean", "description": "Use RNAmmer for rRNA prediction.", - "help_text": "Activates [RNAmmer](https://services.healthtech.dtu.dk/service.php?RNAmmer-1.2) instead of the Prokka default [Barrnap](https://github.com/tseemann/barrnap) for rRNA prediction during the annotation process. RNAmmer classifies ribosomal RNA genes in genome sequences by using two levels of Hidden Markov Models. Barrnap uses the nhmmer tool that includes HMMER 3.1 for HMM searching in RNA:DNA style.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rnammer`", + "help_text": "Activates [RNAmmer](https://services.healthtech.dtu.dk/service.php?RNAmmer-1.2) instead of the Prokka default [Barrnap](https://github.com/tseemann/barrnap) for rRNA prediction during the annotation process. RNAmmer classifies ribosomal RNA genes in genome sequences by using two levels of Hidden Markov Models. Barrnap uses the nhmmer tool that includes HMMER 3.1 for HMM searching in RNA:DNA style.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rnammer`", "fa_icon": "fas fa-adjust" }, "annotation_prokka_compliant": { "type": "boolean", "fa_icon": "far fa-check-circle", "description": "Force contig name to Genbank/ENA/DDJB naming rules.", - "help_text": "Force the contig headers to conform to the Genbank/ENA/DDJB contig header standards. This is activated in combination with `--centre [X]` when contig headers supplied by the user are non-conforming and therefore need to be renamed before Prokka can start annotation. This flag activates `--genes --mincontiglen 200`. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--compliant`", + "help_text": "Force the contig headers to conform to the Genbank/ENA/DDJB contig header standards. This is activated in combination with `--centre [X]` when contig headers supplied by the user are non-conforming and therefore need to be renamed before Prokka can start annotation. This flag activates `--genes --mincontiglen 200`. For more information please check the Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--compliant`", "default": true }, "annotation_prokka_addgenes": { "type": "boolean", "fa_icon": "fas fa-dna", "description": "Add the gene features for each CDS hit.", - "help_text": "For every CDS annotated, this flag adds the gene that encodes for that CDS region. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--addgenes`" + "help_text": "For every CDS annotated, this flag adds the gene that encodes for that CDS region. For more information please check the Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--addgenes`" }, "annotation_prokka_retaincontigheaders": { "type": "boolean", @@ -452,26 +452,26 @@ "annotation_prodigal_singlemode": { "type": "boolean", "description": "Specify whether to use Prodigal's single-genome mode for long sequences.", - "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default. Providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`", + "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default. Providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`", "fa_icon": "far fa-circle" }, "annotation_prodigal_closed": { "type": "boolean", "description": "Does not allow partial genes on contig edges.", - "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`", + "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`", "fa_icon": "fas fa-circle" }, "annotation_prodigal_transtable": { "type": "integer", "default": 11, "description": "Specifies the translation table used for gene annotation.", - "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-g`", + "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-g`", "fa_icon": "fas fa-border-all" }, "annotation_prodigal_forcenonsd": { "type": "boolean", "description": "Forces Prodigal to scan for motifs.", - "help_text": "Forces PRODIGAL to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for PRODIGAL to train for motifs.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-n`", + "help_text": "Forces PRODIGAL to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for PRODIGAL to train for motifs.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-n`", "fa_icon": "fas fa-barcode" } }, @@ -488,26 +488,26 @@ "type": "boolean", "fa_icon": "far fa-circle", "description": "Specify whether to use Pyrodigal's single-genome mode for long sequences.", - "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> -PYRODIGAL: `-p`" + "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> -PYRODIGAL: `-p`" }, "annotation_pyrodigal_closed": { "type": "boolean", "fa_icon": "fas fa-circle", "description": "Does not allow partial genes on contig edges.", - "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`" + "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`" }, "annotation_pyrodigal_transtable": { "type": "integer", "default": 11, "fa_icon": "fas fa-border-all", "description": "Specifies the translation table used for gene annotation.", - "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-g`" + "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-g`" }, "annotation_pyrodigal_forcenonsd": { "type": "boolean", "fa_icon": "fas fa-barcode", "description": "Forces Pyrodigal to scan for motifs.", - "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" + "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" } }, "fa_icon": "fas fa-tools", @@ -536,7 +536,7 @@ "properties": { "amp_skip_amplify": { "type": "boolean", - "description": "Skip AMPlify during AMP-screening.", + "description": "Skip AMPlify during AMP screening.", "fa_icon": "fas fa-ban" } }, @@ -551,7 +551,7 @@ "properties": { "amp_skip_ampir": { "type": "boolean", - "description": "Skip ampir during AMP-screening.", + "description": "Skip ampir during AMP screening.", "fa_icon": "fas fa-ban" }, "amp_ampir_model": { @@ -574,43 +574,43 @@ "help_text": "ampir (antimicrobial peptide prediction in r) is an r package designed to predict antimicrobial peptides (AMPs) from any given size protein dataset. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data.\n\nDocumentation: https://github.com/Legana/ampir" }, "amp_hmmsearch": { - "title": "AMP: HMMSearch", + "title": "AMP: hmmsearch", "type": "object", "description": "Antimicrobial Peptide detection based on predefined HMM models", "default": "", "properties": { "amp_skip_hmmsearch": { "type": "boolean", - "description": "Skip HMMsearch during AMP-screening.", + "description": "Skip hmmsearch during AMP screening.", "fa_icon": "fas fa-ban" }, "amp_hmmsearch_models": { "type": "string", "description": "Specify path to the AMP hmm model file(s) to search against. Must have quotes if wildcard used.", - "help_text": "HMMSearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--amp_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check HMMER [documentation](http://hmmer.org/).", + "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--amp_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-layer-group" }, "amp_hmmsearch_savealignments": { "type": "boolean", - "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - HMMsearch: `-A`", + "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `-A`", "description": "Saves a multiple alignment of all significant hits to a file.", "fa_icon": "far fa-save" }, "amp_hmmsearch_savetargets": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - HMMsearch: `--tblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch: `--tblout`", "description": "Save a simple tabular file summarising the per-target output.", "fa_icon": "far fa-save" }, "amp_hmmsearch_savedomains": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - HMMsearch: `--domtblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `--domtblout`", "description": "Save a simple tabular file summarising the per-domain output.", "fa_icon": "far fa-save" } }, "fa_icon": "fas fa-tools", - "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n" + "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n" }, "amp_macrel": { "title": "AMP: Macrel", @@ -620,7 +620,7 @@ "properties": { "amp_skip_macrel": { "type": "boolean", - "description": "Skip Macrel during AMP-screening.", + "description": "Skip Macrel during AMP screening.", "fa_icon": "fas fa-ban" } }, @@ -636,7 +636,7 @@ "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", - "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", + "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" }, "amp_ampcombi_parsetables_cutoff": { @@ -785,7 +785,7 @@ "properties": { "arg_skip_amrfinderplus": { "type": "boolean", - "description": "Skip AMRFinderPlus during the ARG-screening.", + "description": "Skip AMRFinderPlus during the ARG screening.", "fa_icon": "fas fa-ban" }, "arg_amrfinderplus_db": { @@ -797,7 +797,7 @@ "arg_amrfinderplus_identmin": { "type": "number", "default": -1.0, - "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", + "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" }, @@ -805,7 +805,7 @@ "type": "number", "default": 0.5, "description": "Minimum coverage of the reference protein.", - "help_text": "Minimum proportion of reference gene covered for a BLAST-based hit analysis if a BLAST alignment was detected, otherwise NA.\n\nFor BLAST-based hit analysis: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database or for PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--coverage_min`", + "help_text": "Minimum proportion of reference gene covered for a BLAST-based hit analysis if a BLAST alignment was detected, otherwise NA.\n\nFor BLAST-based hit analysis: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database or for PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--coverage_min`", "fa_icon": "fas fa-arrow-alt-circle-down", "minimum": 0, "maximum": 1 @@ -814,7 +814,7 @@ "type": "integer", "default": 11, "description": "Specify which NCBI genetic code to use for translated BLAST.", - "help_text": "NCBI genetic code for translated BLAST. Number from 1 to 33 to represent the translation table used for BLASTX.\n\nSee [translation table](https://www.ncbi.nlm.nih.gov/Taxonomy/Utils/wprintgc.cgi) for more details on which table to use. \n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--translation_table`", + "help_text": "NCBI genetic code for translated BLAST. Number from 1 to 33 to represent the translation table used for BLASTX.\n\nSee [translation table](https://www.ncbi.nlm.nih.gov/Taxonomy/Utils/wprintgc.cgi) for more details on which table to use. \n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--translation_table`", "fa_icon": "fas fa-border-all", "minimum": 1, "maximum": 33 @@ -841,7 +841,7 @@ "properties": { "arg_skip_deeparg": { "type": "boolean", - "description": "Skip DeepARG during the ARG-screening.", + "description": "Skip DeepARG during the ARG screening.", "fa_icon": "fas fa-ban" }, "arg_deeparg_data": { @@ -862,42 +862,42 @@ "default": "LS", "enum": ["LS", "SS"], "description": "Specify which model to use (short or long sequences).", - "help_text": "Specify which model to use: short sequences for reads (`SS`), or long sequences for genes (`LS`). In the vast majority of cases we recommend using the `LS` model when using funcscan\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--model`", + "help_text": "Specify which model to use: short sequences for reads (`SS`), or long sequences for genes (`LS`). In the vast majority of cases we recommend using the `LS` model when using funcscan\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--model`", "fa_icon": "fas fa-layer-group" }, "arg_deeparg_minprob": { "type": "number", "default": 0.8, "description": "Specify minimum probability cutoff under which hits are discarded.", - "help_text": "Sets the minimum probability cutoff below which hits are discarded.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--min-prob`", + "help_text": "Sets the minimum probability cutoff below which hits are discarded.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--min-prob`", "fa_icon": "fas fa-dice" }, "arg_deeparg_alignmentevalue": { "type": "number", "default": 1e-10, "description": "Specify E-value cutoff under which hits are discarded.", - "help_text": "Sets the cutoff value for Evalue below which hits are discarded.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-evalue`", + "help_text": "Sets the cutoff value for Evalue below which hits are discarded.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-evalue`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_alignmentidentity": { "type": "integer", "default": 50, "description": "Specify percent identity cutoff for sequence alignment under which hits are discarded.", - "help_text": "Sets the value for Identity cutoff for sequence alignment.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-identity`", + "help_text": "Sets the value for Identity cutoff for sequence alignment.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-identity`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_alignmentoverlap": { "type": "number", "default": 0.8, "description": "Specify alignment read overlap.", - "help_text": "Sets the value for the allowed alignment read overlap.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-overlap`", + "help_text": "Sets the value for the allowed alignment read overlap.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-overlap`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_numalignmentsperentry": { "type": "integer", "default": 1000, "description": "Specify minimum number of alignments per entry for DIAMOND step of DeepARG.", - "help_text": "Sets the value of minimum number of alignments per entry for DIAMOND.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-num-alignments-per-entry`", + "help_text": "Sets the value of minimum number of alignments per entry for DIAMOND.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-num-alignments-per-entry`", "fa_icon": "far fa-gem" } }, @@ -913,14 +913,14 @@ "properties": { "arg_skip_fargene": { "type": "boolean", - "description": "Skip fARGene during the ARG-screening.", + "description": "Skip fARGene during the ARG screening.", "fa_icon": "fas fa-ban" }, "arg_fargene_hmmmodel": { "type": "string", "default": "class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme", "description": "Specify comma-separated list of which pre-defined HMM models to screen against", - "help_text": "Specify via a comma separated list any of the hmm-models of the pre-defined models:\n- Class A beta-lactamases: `class_a`\n- Subclass B1 and B2 beta-lactamases: `class_b_1_2`\n- Subclass B3 beta-lactamases: `class_b_3`\n- Class C beta-lactamases: `class_c`\n- Class D beta-lactamases: `class_d_1`, `class_d_2`\n- qnr: `qnr`\n- Tetracycline resistance genes `tet_efflux`, `tet_rpg`, `tet_enzyme`\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n For example: `--arg_fargenemodel 'class_a,qnr,tet_enzyme'`\n\n>Modifies tool parameter(s):\n> - fARGene: `--hmm-model`", + "help_text": "Specify via a comma separated list any of the hmm-models of the pre-defined models:\n- Class A beta-lactamases: `class_a`\n- Subclass B1 and B2 beta-lactamases: `class_b_1_2`\n- Subclass B3 beta-lactamases: `class_b_3`\n- Class C beta-lactamases: `class_c`\n- Class D beta-lactamases: `class_d_1`, `class_d_2`\n- qnr: `qnr`\n- Tetracycline resistance genes `tet_efflux`, `tet_rpg`, `tet_enzyme`\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n For example: `--arg_fargenemodel 'class_a,qnr,tet_enzyme'`\n\n>Modifies tool parameter(s):\n> - fARGene: `--hmm-model`", "fa_icon": "fas fa-layer-group" }, "arg_fargene_savetmpfiles": { @@ -938,7 +938,7 @@ "arg_fargene_minorflength": { "type": "integer", "default": 90, - "help_text": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences. By default the pipeline assigns this to 90% of the assigned hmm_model sequence length. \n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--min-orf-length`", + "help_text": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences. By default the pipeline assigns this to 90% of the assigned hmm_model sequence length. \n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--min-orf-length`", "description": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences.", "fa_icon": "fas fa-caret-down", "minimum": 1, @@ -947,14 +947,14 @@ "arg_fargene_orffinder": { "type": "boolean", "description": "Defines which ORF finding algorithm to use.", - "help_text": "By default, pipeline uses prodigal/prokka for the prediction of ORFs from nucleotide sequences. Another option is the NCBI ORFfinder tool that is built into fARGene, the use of which is activated by this flag.\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--orf-finder`", + "help_text": "By default, pipeline uses prodigal/prokka for the prediction of ORFs from nucleotide sequences. Another option is the NCBI ORFfinder tool that is built into fARGene, the use of which is activated by this flag.\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--orf-finder`", "fa_icon": "fab fa-adn" }, "arg_fargene_translationformat": { "type": "string", "default": "pearson", "description": "The translation table/format to use for sequence annotation.", - "help_text": "The translation format that transeq should use for amino acid annotation from the nucleotide sequences. More sequence formats can be found in [transeq 'input sequence formats'](https://emboss.sourceforge.net/docs/themes/SequenceFormats.html).\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--translation-format`", + "help_text": "The translation format that transeq should use for amino acid annotation from the nucleotide sequences. More sequence formats can be found in [transeq 'input sequence formats'](https://emboss.sourceforge.net/docs/themes/SequenceFormats.html).\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--translation-format`", "fa_icon": "fas fa-border-none" } }, @@ -969,7 +969,7 @@ "properties": { "arg_skip_rgi": { "type": "boolean", - "description": "Skip RGI during the ARG-screening.", + "description": "Skip RGI during the ARG screening.", "fa_icon": "fas fa-ban" }, "arg_rgi_database": { @@ -987,47 +987,47 @@ "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", - "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary." + "description": "Specify to save intermediate temporary files in the results directory.", + "help_text": "RGI generates many additional temporary files which in most cases won't be useful, thus are not saved by default.\n\nBy specifying this parameter, files including `temp` in their name will be also saved in the output directory for closer inspection by the user." }, "arg_rgi_alignmenttool": { "type": "string", "default": "BLAST", "description": "Specify the alignment tool to be used.", - "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. Using this flag the user can activate the alignment by DIAMOND again.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", + "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. With this flag the user can choose between BLAST and DIAMOND for the alignment step.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", "enum": ["BLAST", "DIAMOND"], "fa_icon": "fas fa-align-justify" }, "arg_rgi_includeloose": { "type": "boolean", - "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", - "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", + "description": "Include all of loose, strict and perfect hits (i.e. ≥ 95% identity) found by RGI.", + "help_text": "When activated RGI output will include 'Loose' hits in addition to 'Strict' and 'Perfect' hits. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", "fa_icon": "far fa-hand-scissors" }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", - "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", + "help_text": "This flag suppresses the default behaviour of RGI, by listing all 'Loose' matches of ≥ 95% identity as 'Strict' or 'Perfect', regardless of alignment length.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", - "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", + "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", "fa_icon": "fas fa-angle-double-down" }, "arg_rgi_data": { "type": "string", "default": "NA", - "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome)", - "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", + "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome).", + "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", "enum": ["NA", "wgs", "plasmid", "chromosome"], "fa_icon": "fas fa-database" }, "arg_rgi_split_prodigal_jobs": { "type": "boolean", "description": "Run multiple prodigal jobs simultaneously for contigs in a fasta file.", - "help_text": "Modifies tool parameter:\n> - RGI_MAIN: `--split_prodigal_jobs`", + "help_text": "For more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\nModifies tool parameter:\n> - RGI_MAIN: `--split_prodigal_jobs`", "fa_icon": "fas fa-angle-double-down", "default": true } @@ -1037,33 +1037,33 @@ "arg_abricate": { "title": "ARG: ABRicate", "type": "object", - "description": "Antimicrobial resistance gene detection, based on alignment to CBI, CARD, ARG-ANNOT, Resfinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB.", + "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB.", "default": "", "fa_icon": "fas fa-tools", "properties": { "arg_skip_abricate": { "type": "boolean", "fa_icon": "fas fa-ban", - "description": "Skip ABRicate during the ARG-screening." + "description": "Skip ABRicate during the ARG screening." }, "arg_abricate_db": { "type": "string", "default": "ncbi", "fa_icon": "fas fa-layer-group", - "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if --arg_abricate_localdbdir provided.", - "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`.\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" + "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if `--arg_abricate_localdbdir` provided.", + "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" }, "arg_abricate_localdbdir": { "type": "string", "description": "Path to user-defined local ABRicate database directory for using custom databases.", "fa_icon": "far fa-folder-open", - "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with --arg_abricate_db.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" + "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with `--arg_abricate_db`.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" }, "arg_abricate_minid": { "type": "integer", "default": 80, "description": "Minimum percent identity of alignment required for a hit to be considered.", - "help_text": "Specifies the minimum percent identity used to classify an ARG hit using BLAST alignment.\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--minid`", + "help_text": "Specifies the minimum percent identity used to classify an ARG hit using BLAST alignment.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--minid`", "fa_icon": "far fa-arrow-alt-circle-down", "minimum": 1, "maximum": 100 @@ -1072,13 +1072,13 @@ "type": "integer", "default": 80, "description": "Minimum percent coverage of alignment required for a hit to be considered.", - "help_text": "Specifies the minimum coverage of the nucleotide sequence to be assigned an ARG hit using BLAST alignment. In the ABRicate matrix, an absent gene is assigned (`.`) and if present, it is assigned the estimated coverage (`#`).\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--mincov`", + "help_text": "Specifies the minimum coverage of the nucleotide sequence to be assigned an ARG hit using BLAST alignment. In the ABRicate matrix, an absent gene is assigned (`.`) and if present, it is assigned the estimated coverage (`#`).\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--mincov`", "fa_icon": "far fa-arrow-alt-circle-down", "minimum": 1, "maximum": 100 } }, - "help_text": "ABRicate screens for antimicrobial resistance or virulence genes based on NCBI, CARD, ARG-ANNOT, Resfinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB databases.\n\nDocumentation: https://github.com/tseemann/abricate" + "help_text": "ABRicate screens for antimicrobial resistance or virulence genes based on NCBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB databases.\n\nDocumentation: https://github.com/tseemann/abricate" }, "bgc_general_filters": { "title": "BGC: General filters", @@ -1109,27 +1109,27 @@ "properties": { "bgc_skip_antismash": { "type": "boolean", - "description": "Skip antiSMASH during the BGC screening", + "description": "Skip antiSMASH during the BGC screening.", "fa_icon": "fas fa-ban" }, "bgc_antismash_databases": { "type": "string", "description": "Path to user-defined local antiSMASH database.", - "fa_icon": "fas fa-layer-group", + "fa_icon": "fas fa-database", "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." }, "bgc_antismash_installationdirectory": { "type": "string", "description": "Path to user-defined local antiSMASH directory. Only required when running with docker/singularity.", "fa_icon": "far fa-folder-open", - "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround." + "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." }, "bgc_antismash_contigminlength": { "type": "integer", "default": 3000, "description": "Minimum length a contig must have to be screened with antiSMASH.", "fa_icon": "fas fa-align-center", - "help_text": "This specifies the minimum length that a contig must have for the contig to be screened by antiSMASH.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\nThis will only apply to samples that are screened with antiSMASH (i.e., those samples that have not been removed by `--bgc_antismash_sampleminlength`).\n\nYou may wish to increase this value compared to that of `--bgc_antismash_sampleminlength`, in cases where you wish to screen higher-quality (i.e., longer) contigs, or speed up runs by not screening lower quality/less informative contigs.\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--minlength`" + "help_text": "This specifies the minimum length that a contig must have for the contig to be screened by antiSMASH.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\nThis will only apply to samples that are screened with antiSMASH (i.e., those samples that have not been removed by `--bgc_antismash_sampleminlength`).\n\nYou may wish to increase this value compared to that of `--bgc_antismash_sampleminlength`, in cases where you wish to screen higher-quality (i.e. longer) contigs, or speed up runs by not screening lower quality/less informative contigs.\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--minlength`" }, "bgc_antismash_cbgeneral": { "type": "boolean", @@ -1141,7 +1141,7 @@ "type": "boolean", "description": "Turn on clusterblast comparison against known gene clusters from the MIBiG database.", "fa_icon": "fas fa-puzzle-piece", - "help_text": "This will turn on comparing identified clusters against known gene clusters from the MIBiG database using the clusterblast algorithm.\n\n[MIBiG](https://mibig.secondarymetabolites.org/) is a curated datbase of experimentally characterised gene clusters and with rich associated metadata.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-knownclusters`" + "help_text": "This will turn on comparing identified clusters against known gene clusters from the MIBiG database using the clusterblast algorithm.\n\n[MIBiG](https://mibig.secondarymetabolites.org/) is a curated database of experimentally characterised gene clusters and with rich associated metadata.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-knownclusters`" }, "bgc_antismash_cbsubclusters": { "type": "boolean", @@ -1159,20 +1159,20 @@ "type": "boolean", "description": "Generate phylogenetic trees of secondary metabolite group orthologs.", "fa_icon": "fas fa-tree", - "help_text": "Turning this on will activate the generation of additional functional and phyogenetic analysis of genes, via comparison against databases of protein orthologs.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-smcog-trees`" + "help_text": "Turning this on will activate the generation of additional functional and phylogenetic analysis of genes, via comparison against databases of protein orthologs.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-smcog-trees`" }, "bgc_antismash_hmmdetectionstrictness": { "type": "string", "default": "relaxed", - "description": "Defines which level of strictness to use for HMM-based cluster detection", - "help_text": "Defines which level of strictness to use for HMM-based cluster detection. \n\nThese correspond to screening of different groups of 'how well-defined' clusters are. For example, `loose` will include screening for 'poorly defined' clusters (e.g. saccharides), `relaxed` for partially present clusters (e.g. certain types of NRPS), whereas `strict` will screen for well-defined clusters such as Ketosynthases.\n\nYou can see the rules for the levels of strictness [here](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/cluster_rules).\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--hmmdetection-strictness`", + "description": "Defines which level of strictness to use for HMM-based cluster detection.", + "help_text": "Levels of strictness correspond to screening different groups of 'how well-defined' clusters are. For example, `loose` will include screening for 'poorly defined' clusters (e.g. saccharides), `relaxed` for partially present clusters (e.g. certain types of NRPS), whereas `strict` will screen for well-defined clusters such as Ketosynthases.\n\nYou can see the rules for the levels of strictness [here](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/cluster_rules).\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--hmmdetection-strictness`", "fa_icon": "fas fa-search", "enum": ["relaxed", "strict", "loose"] }, "bgc_antismash_taxon": { "type": "string", "default": "bacteria", - "description": "Specify which taxonomic classification of input sequence to use", + "description": "Specify which taxonomic classification of input sequence to use.", "help_text": "This specifies which set of secondary metabolites to screen for, based on the taxon type the secondary metabolites are from.\n\nThis will run different pipelines depending on whether the input sequences are from bacteria or fungi.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--taxon`", "fa_icon": "fas fa-bacteria", "enum": ["bacteria", "fungi"] @@ -1182,7 +1182,7 @@ "help_text": "The antibiotics and Secondary Metabolite Analysis SHell (antiSMASH) carries out a genome-wide screening, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genomes. \n\nDocumentation: https://antismash.secondarymetabolites.org/#!/about" }, "bgc_deepbgc": { - "title": "BGC: deepBGC", + "title": "BGC: DeepBGC", "type": "object", "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction", "default": "", @@ -1190,12 +1190,12 @@ "bgc_skip_deepbgc": { "type": "boolean", "fa_icon": "fas fa-ban", - "description": "Skip deepBGC during the BGC screening." + "description": "Skip DeepBGC during the BGC screening." }, "bgc_deepbgc_database": { "type": "string", - "fa_icon": "fas fa-layer-group", - "description": "Path to local deepBGC database folder." + "fa_icon": "fas fa-database", + "description": "Path to local DeepBGC database folder." }, "bgc_deepbgc_score": { "type": "number", @@ -1207,7 +1207,7 @@ "bgc_deepbgc_prodigalsinglemode": { "type": "boolean", "description": "Run DeepBGC's internal Prodigal step in `single` mode to restrict detecting genes to long contigs", - "help_text": "By default DeepBGC's Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--prodigal-meta-mode`", + "help_text": "By default DeepBGC's Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--prodigal-meta-mode`", "fa_icon": "fas fa-compress-alt" }, "bgc_deepbgc_mergemaxproteingap": { @@ -1261,7 +1261,7 @@ } }, "help_text": "DeepBGC screens for BGCs in bacterial and fungal genomes using deep learning.\n\nDocumentation: https://github.com/Merck/deepbgc/tree/master/deepbgc", - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-database" }, "bgc_gecco": { "title": "BGC: gecco", @@ -1285,7 +1285,7 @@ "default": 3, "description": "The minimum number of coding sequences a valid cluster must contain.", "fa_icon": "fas fa-align-right", - "help_text": "Specify the number of consecutive genes a hit must have to be considered a part of a possible BGC region during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--cds`" + "help_text": "Specify the number of consecutive genes a hit must have to be considered as part of a possible BGC region during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--cds`" }, "bgc_gecco_pfilter": { "type": "number", @@ -1299,7 +1299,7 @@ "default": 0.8, "description": "The probability threshold for cluster detection.", "fa_icon": "fas fa-angle-double-up", - "help_text": "Specify the minimum probability a predicted gene must have to be considered a part of a BGC during BGC extraction.\n\nReducing this value may increase number and length of hits, but will reduce the accuracy of the predictions.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--threshold`" + "help_text": "Specify the minimum probability a predicted gene must have to be considered as part of a BGC during BGC extraction.\n\nReducing this value may increase number and length of hits, but will reduce the accuracy of the predictions.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--threshold`" }, "bgc_gecco_edgedistance": { "type": "integer", @@ -1312,42 +1312,42 @@ "fa_icon": "fas fa-tools" }, "bgc_hmmsearch": { - "title": "BGC: HMMSearch", + "title": "BGC: hmmsearch", "type": "object", "description": "Biosynthetic Gene Cluster detection based on predefined HMM models", "default": "", "properties": { "bgc_skip_hmmsearch": { "type": "boolean", - "description": "Skip HMMsearch during BGC-screening.", + "description": "Skip hmmsearch during BGC screening.", "fa_icon": "fas fa-ban" }, "bgc_hmmsearch_models": { "type": "string", "description": "Specify path to the BGC hmm model file(s) to search against. Must have quotes if wildcard used.", - "help_text": "HMMSearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--bgc_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check HMMER [documentation](http://hmmer.org/).", + "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter, e.g.:\n\n```\n--bgc_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-layer-group" }, "bgc_hmmsearch_savealignments": { "type": "boolean", - "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - HMMsearch: `-A`", + "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `-A`", "description": "Saves a multiple alignment of all significant hits to a file.", "fa_icon": "far fa-save" }, "bgc_hmmsearch_savetargets": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - HMMsearch: `--tblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch: `--tblout`", "description": "Save a simple tabular file summarising the per-target output.", "fa_icon": "far fa-save" }, "bgc_hmmsearch_savedomains": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - HMMsearch:`--domtblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch:`--domtblout`", "description": "Save a simple tabular file summarising the per-domain output.", "fa_icon": "far fa-save" } }, - "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check HMMER [documentation](http://hmmer.org/).", + "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-tools" }, "reporting": { @@ -1360,8 +1360,8 @@ "type": "string", "default": "tsv", "enum": ["interactive", "tsv", "json"], - "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - HMMsearch: `-t`, `--summary_type`", - "description": "Specifies summary output format", + "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - hmmsearch: `-t`, `--summary_type`", + "description": "Specifies summary output format.", "fa_icon": "far fa-file-code" } }, diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index c1bbb55c..673f0941 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -22,97 +22,84 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), - path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), - path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa") + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv"), - path("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv"), - path("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv") + path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") ).match("amplify") }, // HMMsearch - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, // Macrel { assert snapshot( - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), - path("$outputDir/amp/macrel/sample_1_short/README.md"), - path("$outputDir/amp/macrel/sample_2_short/README.md"), - path("$outputDir/amp/macrel/sample_2_long/README.md"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt") + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") ).match("macrel") }, // ampcombi - { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("PROKKA_00019") }, + { assert snapshot( + path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log") + ).match("ampcombi_logfiles") }, // DeepARG { assert snapshot( - path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG") + path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG") ).match("deeparg_tsv_ARG") }, - { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, - { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, - { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, - { assert path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.potential.ARG").text.contains("#ARG") }, - { assert path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.potential.ARG").text.contains("#ARG") }, - { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, + { assert file("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate { assert snapshot( - path("$outputDir/arg/abricate/sample_1_short/sample_1_short.txt"), - path("$outputDir/arg/abricate/sample_2_short/sample_2_short.txt"), - path("$outputDir/arg/abricate/sample_2_long/sample_2_long.txt") + path("$outputDir/arg/abricate/sample_1/sample_1.txt"), + path("$outputDir/arg/abricate/sample_2/sample_2.txt"), ).match("abricate") }, // AMRFinderPlus { assert snapshot( - path("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv") + path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv"), ).match("amrfinderplus") }, // RGI { assert snapshot( - path("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt"), - path("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt"), - path("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt") + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), ).match("rgi") }, // fARGene { assert snapshot( - path("$outputDir/arg/fargene/sample_1_short/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_short/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_long/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_short/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_long/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1_short/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2_short/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2_long/fargene_analysis.log") - ).match("fargene") }, + path("$outputDir/arg/fargene/sample_1/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") + ).match("fargene") + }, + { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, + { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, // hamronization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap index 6e357719..752c628f 100644 --- a/tests/test_prokka.nf.test.snap +++ b/tests/test_prokka.nf.test.snap @@ -7,126 +7,120 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.296576987" + "timestamp": "2024-06-25T18:46:33.634478107" }, "abricate": { "content": [ - "sample_1_short.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2_short.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2_long.txt:md5,69af3321b0bc808b7ef85f102395736f" + "sample_1.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.234333481" + "timestamp": "2024-06-25T18:46:33.565623351" }, "fargene": { "content": [ "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "fargene_analysis.log:md5,31be1e4865af08870e9c631a086a71de", - "fargene_analysis.log:md5,32a2e826bbe2d9ab0c5e78f2b5c6bfc1", - "fargene_analysis.log:md5,74acfae29863214a95b3894fd09a64a0" + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.281600788" + "timestamp": "2024-06-25T18:46:33.619183937" }, "rgi": { "content": [ - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.266586563" + "timestamp": "2024-06-25T18:46:33.604862932" }, "deeparg_tsv_ARG": { "content": [ - "sample_1_short.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short.align.daa.tsv:md5,06648de08caca0b7f42eab9576615226", - "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + "sample_1.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.align.daa.tsv:md5,06648de08caca0b7f42eab9576615226", + "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.209342166" + "timestamp": "2024-06-25T18:46:33.543230941" }, "ampir": { "content": [ - "sample_1_short.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7", - "sample_1_short.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", - "sample_2_short.ampir.tsv:md5,1be58d70446813edda17e2d65f09a4e8", - "sample_2_short.ampir.faa:md5,2ab29cd9cb72a858e6c3d9c305e1614b", - "sample_2_long.ampir.tsv:md5,e2bb4f64fc1a2512aa149aeb53f5aaa3", - "sample_2_long.ampir.faa:md5,0689ea7b41c953fe6bc0caa310eb8e67" + "sample_1.ampir.tsv:md5,77e9ed892f8a2783248ac015a30671fd", + "sample_1.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", + "sample_2.ampir.tsv:md5,d426c2662bde91dd581377aaef189d38", + "sample_2.ampir.faa:md5,53e3bd83815fdab4974d943e8fe64b9c" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.151790333" + "timestamp": "2024-06-25T18:46:33.460611446" + }, + "ampcombi_logfiles": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + "Ampcombi_parse_tables.log:md5,1e2b5abad7d17e03428066f345b91117" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T18:46:33.5216115" }, "amplify": { "content": [ - "sample_1_short.tsv:md5,9fd8bdd65825301ce79ae972b0e3ff68", - "sample_2_short.tsv:md5,6fa78fcc248f3a39f93650855533c545", - "sample_2_long.tsv:md5,53fafcfd31898af29b0c10f4f4f5b7b4" + "sample_1.amplify.tsv:md5,cc87ab238978f1ab20179bd63057323e", + "sample_2.amplify.tsv:md5,a452acb268aaa97f08c7896567c143db" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.174860811" + "timestamp": "2024-06-25T18:46:33.47570837" }, "macrel": { "content": [ - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.189282328" + "timestamp": "2024-06-25T18:46:33.486210507" }, "amrfinderplus": { "content": [ - "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", - "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", - "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + "sample_1.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:04:26.249814026" + "timestamp": "2024-06-25T18:46:33.583863983" } } \ No newline at end of file diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test index b9a9718e..7d43b42e 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_pyrodigal.nf.test @@ -41,15 +41,15 @@ nextflow_pipeline { // Macrel { assert snapshot( path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), path("$outputDir/amp/macrel/sample_1.macrel/README.md"), path("$outputDir/amp/macrel/sample_1.macrel/README.md"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_2.macrel_log.txt") + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") ).match("macrel") }, // ampcombi @@ -95,10 +95,11 @@ nextflow_pipeline { path("$outputDir/arg/fargene/sample_1/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2/fargene_analysis.log"), - ).match("fargene") }, + path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") + ).match("fargene") + }, + { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, + { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, // hamronization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap index 6952d27e..6cfa850e 100644 --- a/tests/test_pyrodigal.nf.test.snap +++ b/tests/test_pyrodigal.nf.test.snap @@ -1,4 +1,62 @@ { + "hamronization_summarize": { + "content": [ + "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.392742849" + }, + "abricate": { + "content": [ + "sample_1.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.323018999" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.373895823" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.358191922" + }, + "deeparg_tsv_ARG": { + "content": [ + "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", + "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", + "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.290854134" + }, "ampir": { "content": [ "sample_1.ampir.tsv:md5,9073f195794713630a1978d04b518e0c", @@ -10,7 +68,19 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-24T13:15:19.075686547" + "timestamp": "2024-06-25T19:05:55.172550579" + }, + "ampcombi_logfiles": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.263333472" }, "amplify": { "content": [ @@ -21,6 +91,36 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-24T13:15:19.117467111" + "timestamp": "2024-06-25T19:05:55.200574878" + }, + "macrel": { + "content": [ + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.227182137" + }, + "amrfinderplus": { + "content": [ + "sample_1.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T19:05:55.341152158" } } \ No newline at end of file From 96bb450820bcaa762dcc2f0d26da26178255ded0 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 26 Jun 2024 13:07:05 +0200 Subject: [PATCH 215/341] Deactivate hmmsearch by default, update MultiQC --- CHANGELOG.md | 4 ++-- conf/test.config | 6 ++++-- conf/test_bakta.config | 9 +++++---- conf/test_bgc_bakta.config | 5 +++++ conf/test_bgc_prokka.config | 10 ++++++---- conf/test_bgc_pyrodigal.config | 5 +++++ conf/test_full.config | 4 ++-- conf/test_nothing.config | 4 ++-- conf/test_preannotated.config | 3 ++- conf/test_preannotated_bgc.config | 10 ++++++---- conf/test_prokka.config | 2 ++ conf/test_pyrodigal.config | 2 ++ conf/test_taxonomy_bakta.config | 4 +++- conf/test_taxonomy_prokka.config | 2 ++ conf/test_taxonomy_pyrodigal.config | 2 ++ docs/usage.md | 4 ++-- modules.json | 2 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 ++-- modules/nf-core/multiqc/tests/main.nf.test.snap | 12 ++++++------ nextflow.config | 4 ++-- nextflow_schema.json | 10 ++++++---- subworkflows/local/amp.nf | 4 ++-- subworkflows/local/bgc.nf | 2 +- .../local/utils_nfcore_funcscan_pipeline/main.nf | 6 +++--- workflows/funcscan.nf | 4 ++-- 26 files changed, 78 insertions(+), 48 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index c70ef882..c8c95329 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) -- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @jasmezz) +- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level; skip hmmmsearch by default to not crash pipeline if user provides no HMM files. (by @jfy133, @jasmezz) ### `Fixed` @@ -42,7 +42,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | GECCO | 0.9.8 | 0.9.10 | | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | -| MultiQC | 1.15 | 1.22.2 | +| MultiQC | 1.15 | 1.22.3 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | tabix/htslib | 1.11 | 1.19.1 | diff --git a/conf/test.config b/conf/test.config index 8c59818d..16576fce 100644 --- a/conf/test.config +++ b/conf/test.config @@ -20,9 +20,9 @@ params { max_time = '6.h' // Input data - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/samplesheet_reduced_preannotated.csv' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = 'https://raw.githubusercontent.com/nf-core/test-datasets/funcscan/hmms/mybacteriocin.hmm' + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' run_taxa_classification = true annotation_tool = 'pyrodigal' @@ -32,12 +32,14 @@ params { arg_skip_amrfinderplus = true run_amp_screening = true + amp_run_hmmsearch = true run_bgc_screening = true bgc_mincontiglength = 1000 bgc_savefilteredcontigs = true bgc_skip_deepbgc = true bgc_antismash_contigminlength = 1000 + bgc_run_hmmsearch = true } process { diff --git a/conf/test_bakta.config b/conf/test_bakta.config index 5352c043..72c540c5 100644 --- a/conf/test_bakta.config +++ b/conf/test_bakta.config @@ -20,14 +20,15 @@ params { max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' annotation_tool = 'bakta' annotation_bakta_db_downloadtype = 'light' + run_amp_screening = true + amp_run_hmmsearch = true + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' - - run_amp_screening = true } diff --git a/conf/test_bgc_bakta.config b/conf/test_bgc_bakta.config index 35d0f73e..d879fe38 100644 --- a/conf/test_bgc_bakta.config +++ b/conf/test_bgc_bakta.config @@ -21,9 +21,14 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + annotation_tool = 'bakta' annotation_bakta_db_downloadtype = "light" + run_arg_screening = false + run_amp_screening = false run_bgc_screening = true + + bgc_run_hmmsearch = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_prokka.config b/conf/test_bgc_prokka.config index d23f3194..0a7b4e18 100644 --- a/conf/test_bgc_prokka.config +++ b/conf/test_bgc_prokka.config @@ -21,11 +21,13 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' annotation_tool = 'prokka' - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = true + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true + + bgc_run_hmmsearch = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index 0eed83bd..f5ef07a9 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -21,8 +21,13 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + annotation_tool = 'pyrodigal' + run_arg_screening = false + run_amp_screening = false run_bgc_screening = true + + bgc_run_hmmsearch = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_full.config b/conf/test_full.config index 74cad367..e6976b57 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -22,6 +22,7 @@ params { // AMP params run_amp_screening = true + amp_run_hmmsearch = true amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' amp_hmmsearch_savealignments = true amp_hmmsearch_savedomains = true @@ -34,6 +35,7 @@ params { // BGC params run_bgc_screening = true + bgc_run_hmmsearch = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' bgc_hmmsearch_savealignments = true bgc_hmmsearch_savetargets = true @@ -43,6 +45,4 @@ params { bgc_savefilteredcontigs = true bgc_skip_deepbgc = true bgc_antismash_contigminlength = 1000 - - } diff --git a/conf/test_nothing.config b/conf/test_nothing.config index 95ff0b32..87a2e06b 100644 --- a/conf/test_nothing.config +++ b/conf/test_nothing.config @@ -37,7 +37,7 @@ params { amp_skip_amplify = true amp_skip_macrel = true amp_skip_ampir = true - amp_skip_hmmsearch = true + amp_run_hmmsearch = false arg_skip_deeparg = true arg_skip_fargene = true @@ -49,5 +49,5 @@ params { bgc_skip_antismash = true bgc_skip_deepbgc = true bgc_skip_gecco = true - bgc_skip_hmmsearch = true + bgc_run_hmmsearch = false } diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index 2e4d7d90..38a5e1d1 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -21,7 +21,6 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' annotation_tool = 'pyrodigal' @@ -29,4 +28,6 @@ params { arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true + amp_run_hmmsearch = true + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_preannotated_bgc.config b/conf/test_preannotated_bgc.config index c06f5996..039656d3 100644 --- a/conf/test_preannotated_bgc.config +++ b/conf/test_preannotated_bgc.config @@ -21,11 +21,13 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_preannotated.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' annotation_tool = 'pyrodigal' - run_arg_screening = false - run_amp_screening = false - run_bgc_screening = true + run_arg_screening = false + run_amp_screening = false + run_bgc_screening = true + + bgc_run_hmmsearch = true + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' } diff --git a/conf/test_prokka.config b/conf/test_prokka.config index a595d1f5..eb346bcb 100644 --- a/conf/test_prokka.config +++ b/conf/test_prokka.config @@ -21,11 +21,13 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + annotation_tool = 'prokka' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true + amp_run_hmmsearch = true amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config index f0d514ea..108498f7 100644 --- a/conf/test_pyrodigal.config +++ b/conf/test_pyrodigal.config @@ -21,11 +21,13 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + annotation_tool = 'pyrodigal' run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' run_amp_screening = true + amp_run_hmmsearch = true amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index f0f2e165..4b355194 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -21,8 +21,8 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' run_taxa_classification = true annotation_tool = 'bakta' @@ -33,12 +33,14 @@ params { arg_skip_amrfinderplus = true run_amp_screening = true + amp_run_hmmsearch = true run_bgc_screening = true bgc_mincontiglength = 1000 bgc_savefilteredcontigs = true bgc_skip_deepbgc = true bgc_antismash_contigminlength = 1000 + bgc_run_hmmsearch = true } process { diff --git a/conf/test_taxonomy_prokka.config b/conf/test_taxonomy_prokka.config index 0aede235..39eefdfc 100644 --- a/conf/test_taxonomy_prokka.config +++ b/conf/test_taxonomy_prokka.config @@ -32,12 +32,14 @@ params { arg_skip_amrfinderplus = true run_amp_screening = true + amp_run_hmmsearch = true run_bgc_screening = true bgc_mincontiglength = 1000 bgc_savefilteredcontigs = true bgc_skip_deepbgc = true bgc_antismash_contigminlength = 1000 + bgc_run_hmmsearch = true } process { diff --git a/conf/test_taxonomy_pyrodigal.config b/conf/test_taxonomy_pyrodigal.config index da1e1a8b..4ad970f9 100644 --- a/conf/test_taxonomy_pyrodigal.config +++ b/conf/test_taxonomy_pyrodigal.config @@ -32,12 +32,14 @@ params { arg_skip_amrfinderplus = true run_amp_screening = true + amp_run_hmmsearch = true run_bgc_screening = true bgc_mincontiglength = 1000 bgc_savefilteredcontigs = true bgc_skip_deepbgc = true bgc_antismash_contigminlength = 1000 + bgc_run_hmmsearch = true } process { diff --git a/docs/usage.md b/docs/usage.md index 69a5d7e6..fd8603a6 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -159,10 +159,10 @@ nf-core/funcscan allows screening of sequences for functional genes associated w This requires supplying a list of HMM files ending in `.hmm`, that have models for the particular molecule(s) or BGCs you are interested in. You can download these files from places such as [PFAM](https://www.ebi.ac.uk/interpro/download/Pfam/) for antimicrobial peptides (AMP), or the antiSMASH GitHub repository for [biosynthetic gene cluster](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/data) related HMMs, or create them yourself. -You should place all HMMs in a directory and supply them e.g. to AMP models: +You should place all HMMs in a directory, supply them to the AMP or BGC workflow and switch hmmsearch on like: ```bash ---amp_hmmsearch_models '////*.hmm' +--amp_run_hmmsearch --amp_hmmsearch_models '////*.hmm' ``` ### AMPcombi diff --git a/modules.json b/modules.json index a8f84961..2888857c 100644 --- a/modules.json +++ b/modules.json @@ -167,7 +167,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "8f2062e7b4185590fb9f43c275381a31a6544fc0", + "git_sha": "314d742bdb357a1df5f9b88427b3b6ac78aa33f7", "installed_by": ["modules"] }, "prodigal": { diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 72e598b6..ecb7dd7b 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.22.2 + - bioconda::multiqc=1.22.3 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index e59efef9..2581a496 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.22.2--pyhdfd78af_0' : - 'biocontainers/multiqc:1.22.2--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.22.3--pyhdfd78af_0' : + 'biocontainers/multiqc:1.22.3--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index a170c31d..0a4760e4 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,ddbc971a8307f9b9b7b973714cde29d0" + "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-10T11:50:10.874341679" + "timestamp": "2024-06-25T12:31:21.878452033" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,ddbc971a8307f9b9b7b973714cde29d0" + "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-10T11:50:49.271943761" + "timestamp": "2024-06-25T12:32:02.322196503" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,ddbc971a8307f9b9b7b973714cde29d0" + "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-10T11:50:34.046706025" + "timestamp": "2024-06-25T12:31:50.064227638" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 2629d0cd..685478c6 100644 --- a/nextflow.config +++ b/nextflow.config @@ -114,7 +114,7 @@ params { amp_ampir_model = 'precursor' amp_ampir_minlength = 10 - amp_skip_hmmsearch = false + amp_run_hmmsearch = false amp_hmmsearch_models = null amp_hmmsearch_savealignments = false amp_hmmsearch_savetargets = false @@ -225,7 +225,7 @@ params { bgc_gecco_edgedistance = 0 bgc_gecco_mask = false - bgc_skip_hmmsearch = false + bgc_run_hmmsearch = false bgc_hmmsearch_models = null bgc_hmmsearch_savealignments = false bgc_hmmsearch_savetargets = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 734b8444..035d59c1 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -579,9 +579,10 @@ "description": "Antimicrobial Peptide detection based on predefined HMM models", "default": "", "properties": { - "amp_skip_hmmsearch": { + "amp_run_hmmsearch": { "type": "boolean", - "description": "Skip hmmsearch during AMP screening.", + "description": "Run hmmsearch during AMP screening.", + "help_text": "hmmsearch is not run by default because HMM model files must be provided by the user with the flag `amp_hmmsearch_models`.", "fa_icon": "fas fa-ban" }, "amp_hmmsearch_models": { @@ -1317,9 +1318,10 @@ "description": "Biosynthetic Gene Cluster detection based on predefined HMM models", "default": "", "properties": { - "bgc_skip_hmmsearch": { + "bgc_run_hmmsearch": { "type": "boolean", - "description": "Skip hmmsearch during BGC screening.", + "description": "Run hmmsearch during BGC screening.", + "help_text": "hmmsearch is not run by default because HMM model files must be provided by the user with the flag `bgc_hmmsearch_models`.", "fa_icon": "fas fa-ban" }, "bgc_hmmsearch_models": { diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index e6ecb6b1..a13b3e5b 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -65,8 +65,8 @@ workflow AMP { } // HMMSEARCH - if ( !params.amp_skip_hmmsearch ) { - if ( params.amp_hmmsearch_models ) { ch_amp_hmm_models = Channel.fromPath( params.amp_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --amp_hmmsearch_models! Please check input.') } + if ( params.amp_run_hmmsearch ) { + if ( params.amp_hmmsearch_models ) { ch_amp_hmm_models = Channel.fromPath( params.amp_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: HMM model files not found for --amp_hmmsearch_models! Please check input.') } ch_amp_hmm_models_meta = ch_amp_hmm_models .map { diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 99d371e0..ec6e8af3 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -131,7 +131,7 @@ workflow BGC { } // HMMSEARCH - if ( !params.bgc_skip_hmmsearch ) { + if ( params.bgc_run_hmmsearch ) { if ( params.bgc_hmmsearch_models ) { ch_bgc_hmm_models = Channel.fromPath( params.bgc_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') } ch_bgc_hmm_models_meta = ch_bgc_hmm_models diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index e2c26d1a..6c82c27d 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -217,7 +217,7 @@ def toolCitationText() { !params.amp_skip_amplify ? "AMPlify (Li et al. 2022)," : "", !params.amp_skip_macrel ? "Macrel (Santos-Júnior et al. 2020)," : "", !params.amp_skip_ampir ? "ampir (Fingerhut et al. 2021)," : "", - !params.amp_skip_hmmsearch ? "HMMER (Eddy 2011)," : "", + params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023)." ].join(' ').trim().replaceAll(", \\.", ".") @@ -236,7 +236,7 @@ def toolCitationText() { !params.bgc_skip_antismash ? "antiSMASH (Blin et al. 2021)," : "", !params.bgc_skip_deepbgc ? "deepBGC (Hannigan et al. 2019)," : "", !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", - !params.bgc_skip_hmmsearch ? "HMMER (Eddy 2011)," : "", + params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." ].join(' ').replaceAll(", +\\.", ".").trim() @@ -292,7 +292,7 @@ def toolBibliographyText() { def postprocessing_text = "

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  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • " // Special as reused in multiple subworkflows, and we don't want to cause duplicates - def hmmsearch_text = ( params.run_amp_screening && !params.amp_skip_hmmsearch ) || (params.run_bgc_screening && !params.bgc_skip_hmmsearch) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" + def hmmsearch_text = ( params.run_amp_screening && params.amp_run_hmmsearch ) || ( params.run_bgc_screening && params.amp_run_hmmsearch ) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" def reference_text = [ preprocessing_text, diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index d5158b05..112ada2b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -122,7 +122,7 @@ workflow FUNCSCAN { */ // Some tools require annotated FASTAs - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) @@ -363,7 +363,7 @@ workflow FUNCSCAN { ) ) - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]} ) } From 516bce125488c30547130ef1109f9e855eaedb26 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 26 Jun 2024 16:35:47 +0200 Subject: [PATCH 216/341] Finish taxonomy (bakta,prokka,pyrodigal) and bakta tests, update full test, update schema --- conf/test_full.config | 2 +- nextflow_schema.json | 100 ++++++++-------- tests/test_bakta.nf.test | 111 ++++++++--------- tests/test_bakta.nf.test.snap | 98 +++++++-------- tests/test_full.nf.test | 133 +++++++++++++++++++++ tests/test_prokka.nf.test | 4 +- tests/test_pyrodigal.nf.test | 4 +- tests/test_taxonomy_bakta.nf.test | 80 +++++-------- tests/test_taxonomy_bakta.nf.test.snap | 56 ++++----- tests/test_taxonomy_prokka.nf.test | 80 +++++-------- tests/test_taxonomy_prokka.nf.test.snap | 58 ++++----- tests/test_taxonomy_pyrodigal.nf.test | 80 +++++-------- tests/test_taxonomy_pyrodigal.nf.test.snap | 56 ++++----- 13 files changed, 449 insertions(+), 413 deletions(-) create mode 100644 tests/test_full.nf.test diff --git a/conf/test_full.config b/conf/test_full.config index e6976b57..781a52d7 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -27,7 +27,7 @@ params { amp_hmmsearch_savealignments = true amp_hmmsearch_savedomains = true amp_hmmsearch_savetargets = true - amp_skip_amplify = true + amp_skip_amplify = true //takes too long // ARG params run_arg_screening = true diff --git a/nextflow_schema.json b/nextflow_schema.json index 035d59c1..2b8da37f 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -78,14 +78,14 @@ "type": "boolean", "description": "Activates the taxonomic classification of input nucleotide sequences.", "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by default) if the input nucleotide sequences represent a single known genome or *nf-core/mag* was run beforehand. Turning on this flag relatively decreases the pipeline speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-check-circle" }, "taxa_classification_tool": { "type": "string", "default": "mmseqs2", "help_text": "This flag specifies which tool for taxonomic classification should be activated. At the moment only 'MMseqs2' is incorporated in the pipeline.", "description": "Specifies the tool used for taxonomic classification.", - "fa_icon": "fas fa-check-circle" + "fa_icon": "fas fa-tools" } }, "fa_icon": "fas fa-address-book" @@ -99,7 +99,7 @@ "taxa_classification_mmseqs_databases_localpath": { "description": "Specify a path to MMseqs2-formatted database.", "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", - "fa_icon": "fab fa-database" + "fa_icon": "fas fa-database" }, "taxa_classification_mmseqs_databases_id": { "type": "string", @@ -115,7 +115,7 @@ "fa_icon": "fas fa-file-download" } }, - "fa_icon": "far fa-database" + "fa_icon": "fas fa-save" }, "taxonomic_classification_mmseqs2_taxonomy": { "title": "Taxonomic classification: MMseqs2 taxonomy", @@ -127,7 +127,7 @@ "type": "boolean", "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--remove-tmp-files`", "description": "Specify whether to save the temporary files.", - "fa_icon": "fab fa-adversal" + "fa_icon": "fas fa-save" }, "taxa_classification_mmseqs_taxonomy_searchtype": { "type": "integer", @@ -162,7 +162,7 @@ "default": "2.0", "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", - "fa_icon": "fas fa-clock" + "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_lcamode": { "type": "integer", @@ -176,7 +176,7 @@ "default": 1, "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--vote-mode`", "description": "Specify the weights of the taxonomic assignment.", - "fa_icon": "fas fa-poll" + "fa_icon": "fas fa-balance-scale-right" } }, "fa_icon": "fas fa-tag" @@ -266,13 +266,13 @@ "type": "boolean", "description": "Changes the original contig headers.", "help_text": "This flag specifies that the contig headers should be rewritten. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--keep-contig-headers`", - "fa_icon": "far fa-list-alt" + "fa_icon": "far fa-remove-format" }, "annotation_bakta_compliant": { "type": "boolean", "description": "Clean the result annotations to standardise them to Genbank/ENA conventions.", "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the `--min-contig-length` will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--compliant`", - "fa_icon": "fas fa-check" + "fa_icon": "fas fa-check-circle" }, "annotation_bakta_trna": { "type": "boolean", @@ -371,7 +371,7 @@ "annotation_prokka_kingdom": { "type": "string", "default": "Bacteria", - "fa_icon": "fab fa-accusoft", + "fa_icon": "fab fa-crown", "description": "Specify the kingdom that the input represents.", "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] @@ -418,7 +418,7 @@ "type": "boolean", "description": "Use RNAmmer for rRNA prediction.", "help_text": "Activates [RNAmmer](https://services.healthtech.dtu.dk/service.php?RNAmmer-1.2) instead of the Prokka default [Barrnap](https://github.com/tseemann/barrnap) for rRNA prediction during the annotation process. RNAmmer classifies ribosomal RNA genes in genome sequences by using two levels of Hidden Markov Models. Barrnap uses the nhmmer tool that includes HMMER 3.1 for HMM searching in RNA:DNA style.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rnammer`", - "fa_icon": "fas fa-adjust" + "fa_icon": "fas fa-cogs" }, "annotation_prokka_compliant": { "type": "boolean", @@ -435,12 +435,12 @@ }, "annotation_prokka_retaincontigheaders": { "type": "boolean", - "fa_icon": "fas fa-remove-format", + "fa_icon": "fas fa-font", "help_text": "This parameter allows prokka to retain the original contig names by activating `PROKKA`'s `--force` flag. If this parameter is set to `false` it activates `PROKKA`'s flags `--locus-tag PROKKA --centre CENTER` so the locus tags (contig names) will be PROKKA_# and the center tag will be CENTER. By default `PROKKA` changes contig headers to avoid errors that might rise due to long contig headers, so this must be turned on if the user has short contig names that should be retained by `PROKKA`. \n\n> Modifies tool parameter(s):\n> - Prokka: `--locus-tag PROKKA --centre CENTER`\n> - Prokka: `--force`", "description": "Retains contig names." } }, - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-file-signature", "help_text": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes.\n\nDocumentation: https://github.com/tseemann/prokka" }, "annotation_prodigal": { @@ -459,7 +459,7 @@ "type": "boolean", "description": "Does not allow partial genes on contig edges.", "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`", - "fa_icon": "fas fa-circle" + "fa_icon": "fas fa-arrows-alt-h" }, "annotation_prodigal_transtable": { "type": "integer", @@ -475,7 +475,7 @@ "fa_icon": "fas fa-barcode" } }, - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-file-signature", "help_text": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes.\n\nDocumentation: https://github.com/hyattpd/prodigal/wiki" }, "annotation_pyrodigal": { @@ -492,7 +492,7 @@ }, "annotation_pyrodigal_closed": { "type": "boolean", - "fa_icon": "fas fa-circle", + "fa_icon": "fas fa-arrows-alt-h", "description": "Does not allow partial genes on contig edges.", "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`" }, @@ -510,7 +510,7 @@ "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" } }, - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-file-signature", "help_text": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal)\n\nDocumentation: https://pyrodigal.readthedocs.io" }, "database_downloading_options": { @@ -643,7 +643,7 @@ "amp_ampcombi_parsetables_cutoff": { "type": "number", "default": 0.6, - "description": "Assigns the prediction tools' cut-offs.", + "description": "Specifies the prediction tools' cut-offs.", "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi2 summary table. This applies to all prediction tools except for hmmsearch, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", "fa_icon": "fas fa-address-card" }, @@ -717,7 +717,7 @@ "fa_icon": "fas fa-address-card" } }, - "fa_icon": "fas fa-search-dollar" + "fa_icon": "fas fa-search" }, "amp_ampcombi2_cluster": { "title": "AMP: ampcombi2 cluster", @@ -737,14 +737,14 @@ "default": 4.0, "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", - "fa_icon": "fas fa-balance-scale-left" + "fa_icon": "fas fa-arrows-alt-h" }, "amp_ampcombi_cluster_minmembers": { "type": "integer", "default": 0, - "description": "Remove clusters that have this min. number of AMP hits.", + "description": "Remove clusters that don't have more AMP hits than this number.", "help_text": "Removes all clusters with this number of AMP hits and less.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_min_member`", - "fa_icon": "fas fa-users" + "fa_icon": "fas fa-book-dead" }, "amp_ampcombi_cluster_mode": { "type": "number", @@ -774,7 +774,7 @@ "fa_icon": "fas fa-book-dead" } }, - "fa_icon": "fas fa-braille" + "fa_icon": "far fa-object-group" }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", @@ -782,7 +782,7 @@ "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models", "default": "", "help_text": "NCBI has developed AMRFinderPlus, a tool that identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequence. AMRFinderPlus is used in the Pathogen Detection pipeline, and these data are displayed in NCBI's Isolate Browser. AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models.\n\nDocumentation: https://github.com/ncbi/amr/wiki", - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-bacterium", "properties": { "arg_skip_amrfinderplus": { "type": "boolean", @@ -847,7 +847,7 @@ }, "arg_deeparg_data": { "type": "string", - "fa_icon": "fab fa-deezer", + "fa_icon": "fas fa-database", "description": "Specify the path to the DeepARG database.", "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." }, @@ -902,15 +902,14 @@ "fa_icon": "far fa-gem" } }, - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-bacterium", "help_text": "deepARG uses deep learning to characterize and annotate antibiotic resistance genes in metagenomes. It is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner.\n\nDocumentation: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/" }, "arg_fargene": { "title": "ARG: fARGene", "type": "object", - "description": "Antimicrobial resistance gene detection using a deep learning model", + "description": "Antimicrobial resistance gene detection using a deep learning model. The tool includes developed and optimised models for a number or resistance gene types, and the functionality to create and optimize models of your own choice of resistance genes. More info: [fARGene documentation](https://github.com/fannyhb/fargene)", "default": "", - "help_text": "fARGene (Fragmented Antibiotic Resistance Gene Identifier) is a tool that takes either fragmented metagenomic data or longer sequences as input and predicts and delivers full-length antiobiotic resistance genes as output. The tool includes developed and optimised models for a number or resistance gene types, and the functionality to create and optimize models of your own choice of resistance genes. \n\nDocumentation: [https://github.com/fannyhb/fargene](https://github.com/fannyhb/fargene)", "properties": { "arg_skip_fargene": { "type": "boolean", @@ -949,7 +948,7 @@ "type": "boolean", "description": "Defines which ORF finding algorithm to use.", "help_text": "By default, pipeline uses prodigal/prokka for the prediction of ORFs from nucleotide sequences. Another option is the NCBI ORFfinder tool that is built into fARGene, the use of which is activated by this flag.\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--orf-finder`", - "fa_icon": "fab fa-adn" + "fa_icon": "fas fa-project-diagram" }, "arg_fargene_translationformat": { "type": "string", @@ -959,14 +958,13 @@ "fa_icon": "fas fa-border-none" } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-bacterium" }, "arg_rgi": { "title": "ARG: RGI", "type": "object", - "description": "Antimicrobial resistance gene detection, based on alignment to the CARD database", + "description": "Antimicrobial resistance gene detection, based on alignment to the CARD database based on homology and SNP models. More info: [RGI documentation](https://github.com/arpcard/rgi)", "default": "", - "help_text": "RGI (Resistance Gene Identifier) predicts resistome(s) from protein or nucleotide data based on homology and SNP models. It uses reference data from the Comprehensive Antibiotic Resistance Database (CARD).\n\nDocumentation: https://github.com/arpcard/rgi", "properties": { "arg_skip_rgi": { "type": "boolean", @@ -976,14 +974,14 @@ "arg_rgi_database": { "type": "string", "description": "Path to user-defined local CARD database.", - "fa_icon": "fas fa-layer-group", + "fa_icon": "fas fa-database", "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this.\n\n> Modifies tool parameter(s):\n> - RGI_CARDANNOTATION: `--input`" }, "arg_rgi_savejson": { "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-save" }, "arg_rgi_savetmpfiles": { "type": "boolean", @@ -1033,14 +1031,14 @@ "default": true } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-bacterium" }, "arg_abricate": { "title": "ARG: ABRicate", "type": "object", - "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB.", + "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB. More info: [ABRicate documentation](https://github.com/tseemann/abricate)", "default": "", - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-bacterium", "properties": { "arg_skip_abricate": { "type": "boolean", @@ -1050,7 +1048,7 @@ "arg_abricate_db": { "type": "string", "default": "ncbi", - "fa_icon": "fas fa-layer-group", + "fa_icon": "fas fa-database", "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if `--arg_abricate_localdbdir` provided.", "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" }, @@ -1078,15 +1076,14 @@ "minimum": 1, "maximum": 100 } - }, - "help_text": "ABRicate screens for antimicrobial resistance or virulence genes based on NCBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB databases.\n\nDocumentation: https://github.com/tseemann/abricate" + } }, "bgc_general_filters": { "title": "BGC: General filters", "type": "object", "description": "These parameters influence general BGC settings like minimum input sequence length.", "default": "", - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-bacteria", "properties": { "bgc_mincontiglength": { "type": "integer", @@ -1105,7 +1102,7 @@ "bgc_antismash": { "title": "BGC: antiSMASH", "type": "object", - "description": "Biosynthetic gene cluster detection", + "description": "Biosynthetic gene cluster detection. More info: [antiSMASH documentation](https://docs.antismash.secondarymetabolites.org/)", "default": "", "properties": { "bgc_skip_antismash": { @@ -1179,13 +1176,12 @@ "enum": ["bacteria", "fungi"] } }, - "fa_icon": "fas fa-tools", - "help_text": "The antibiotics and Secondary Metabolite Analysis SHell (antiSMASH) carries out a genome-wide screening, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genomes. \n\nDocumentation: https://antismash.secondarymetabolites.org/#!/about" + "fa_icon": "fas fa-tools" }, "bgc_deepbgc": { "title": "BGC: DeepBGC", "type": "object", - "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction", + "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction. More info: [DeepBGC documentation](https://github.com/Merck/deepbgc/tree/master/deepbgc)", "default": "", "properties": { "bgc_skip_deepbgc": { @@ -1261,13 +1257,12 @@ "help_text": "DeepBGC classification score threshold for assigning classes to BGCs.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--classifier-score`" } }, - "help_text": "DeepBGC screens for BGCs in bacterial and fungal genomes using deep learning.\n\nDocumentation: https://github.com/Merck/deepbgc/tree/master/deepbgc", - "fa_icon": "fas fa-database" + "fa_icon": "fas fa-bacteria" }, "bgc_gecco": { - "title": "BGC: gecco", + "title": "BGC: GECCO", "type": "object", - "description": "Biosynthetic gene cluster detection", + "description": "Biosynthetic gene cluster detection using Conditional Random Fields (CRFs). More info: [GECCO documentation](https://gecco.embl.de/)", "default": "", "properties": { "bgc_skip_gecco": { @@ -1310,12 +1305,12 @@ "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-bacteria" }, "bgc_hmmsearch": { "title": "BGC: hmmsearch", "type": "object", - "description": "Biosynthetic Gene Cluster detection based on predefined HMM models", + "description": "Biosynthetic Gene Cluster detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: [HMMER User's Guide](http://eddylab.org/software/hmmer/Userguide.pdf)", "default": "", "properties": { "bgc_run_hmmsearch": { @@ -1349,8 +1344,7 @@ "fa_icon": "far fa-save" } }, - "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-bacteria" }, "reporting": { "title": "Reporting", diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test index 23df5b02..1e2ce03f 100644 --- a/tests/test_bakta.nf.test +++ b/tests/test_bakta.nf.test @@ -22,99 +22,86 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), - path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), - path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2_long/sample_2_long.ampir.faa") + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1_short/sample_1_short.tsv"), - path("$outputDir/amp/amplify/sample_2_short/sample_2_short.tsv"), - path("$outputDir/amp/amplify/sample_2_long/sample_2_long.tsv") + path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") ).match("amplify") }, // HMMsearch - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, // Macrel { assert snapshot( - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), - path("$outputDir/amp/macrel/sample_1_short/README.md"), - path("$outputDir/amp/macrel/sample_2_short/README.md"), - path("$outputDir/amp/macrel/sample_2_long/README.md"), - path("$outputDir/amp/macrel/sample_1_short/sample_1_short_log.txt"), - path("$outputDir/amp/macrel/sample_2_short/sample_2_short_log.txt"), - path("$outputDir/amp/macrel/sample_2_long/sample_2_long_log.txt") + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") ).match("macrel") }, - // ampcombi - { assert new File("$outputDir/reports/ampcombi/ampcombi_complete_summary.tsv").exists() }, // check again with new ampcombi version, if md5 check is possible + // AMPcombi + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("KKEJHB_00100") }, + { assert snapshot( + path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log") + ).match("ampcombi_logfiles") }, // DeepARG { assert snapshot( - path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.ARG") + path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG") ).match("deeparg_tsv_ARG") }, - { assert file("$outputDir/arg/deeparg/sample_1_short/sample_1_short.align.daa").name }, - { assert file("$outputDir/arg/deeparg/sample_2_short/sample_2_short.align.daa").name }, - { assert file("$outputDir/arg/deeparg/sample_2_long/sample_2_long.align.daa").name }, - { assert path("$outputDir/arg/deeparg/sample_1_short/sample_1_short.mapping.potential.ARG").text.contains("#ARG") }, - { assert path("$outputDir/arg/deeparg/sample_2_short/sample_2_short.mapping.potential.ARG").text.contains("#ARG") }, - { assert path("$outputDir/arg/deeparg/sample_2_long/sample_2_long.mapping.potential.ARG").text.contains("#ARG") }, + { assert file("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate { assert snapshot( - path("$outputDir/arg/abricate/sample_1_short/sample_1_short.txt"), - path("$outputDir/arg/abricate/sample_2_short/sample_2_short.txt"), - path("$outputDir/arg/abricate/sample_2_long/sample_2_long.txt") - ) .match("abricate") }, + path("$outputDir/arg/abricate/sample_1/sample_1.txt"), + path("$outputDir/arg/abricate/sample_2/sample_2.txt"), + ).match("abricate") }, // AMRFinderPlus { assert snapshot( - path("$outputDir/arg/amrfinderplus/sample_1_short/sample_1_short.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2_short/sample_2_short.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2_long/sample_2_long.tsv") + path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv"), ).match("amrfinderplus") }, // RGI { assert snapshot( - path("$outputDir/arg/rgi/sample_1_short/sample_1_short.txt"), - path("$outputDir/arg/rgi/sample_2_short/sample_2_short.txt"), - path("$outputDir/arg/rgi/sample_2_long/sample_2_long.txt") + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), ).match("rgi") }, // fARGene { assert snapshot( - path("$outputDir/arg/fargene/sample_1_short/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_short/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_long/class_a/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_short/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2_long/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_1_short/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2_short/fargene_analysis.log"), - path("$outputDir/arg/fargene/sample_2_long/fargene_analysis.log") - ).match("fargene") }, + path("$outputDir/arg/fargene/sample_1/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") + ).match("fargene") + }, + { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, + { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, - // hamronization + // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, ) } diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap index 15c9c5e5..ea6eb500 100644 --- a/tests/test_bakta.nf.test.snap +++ b/tests/test_bakta.nf.test.snap @@ -7,126 +7,120 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.318606577" + "timestamp": "2024-06-26T13:50:58.879178298" }, "abricate": { "content": [ - "sample_1_short.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2_short.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2_long.txt:md5,69af3321b0bc808b7ef85f102395736f" + "sample_1.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.258219081" + "timestamp": "2024-06-26T13:50:58.832419582" }, "fargene": { "content": [ "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "fargene_analysis.log:md5,220bf08adcb2cc1d3d7a7d4ceaccdb42", - "fargene_analysis.log:md5,b549ab7710e97cd528a05abaaddb3427", - "fargene_analysis.log:md5,6197a2fccbd06934c84ee16c577d5837" + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.303856549" + "timestamp": "2024-06-26T13:50:58.867033451" }, "rgi": { "content": [ - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.290028286" + "timestamp": "2024-06-26T13:50:58.855575567" }, "deeparg_tsv_ARG": { "content": [ - "sample_1_short.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short.align.daa.tsv:md5,238aa3eef0215ff18790d66e3ea13a47", - "sample_2_long.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2_short.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2_long.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + "sample_1.align.daa.tsv:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.align.daa.tsv:md5,4a86ca69defa4c861fabf236609afe8a", + "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.231557712" + "timestamp": "2024-06-26T13:50:58.819443392" }, "ampir": { "content": [ - "sample_1_short.ampir.tsv:md5,3954b492f129cbee5bced9ee06a05251", - "sample_1_short.ampir.faa:md5,8fb90d4b5ae584b7495fbd347bd4920f", - "sample_2_short.ampir.tsv:md5,ef898a6b6e415bcf9e715da6c6865c84", - "sample_2_short.ampir.faa:md5,8d17fdb7707c2bb7145d8eb2a7291dd9", - "sample_2_long.ampir.tsv:md5,772999eb38752bb569405855330308f0", - "sample_2_long.ampir.faa:md5,7ed948ee92aa65d860286e041a266d04" + "sample_1.ampir.tsv:md5,3954b492f129cbee5bced9ee06a05251", + "sample_1.ampir.faa:md5,8fb90d4b5ae584b7495fbd347bd4920f", + "sample_2.ampir.tsv:md5,dfd10c415df2a38a9d9945e5efa6b915", + "sample_2.ampir.faa:md5,e6b575851223e2c7654ed483e301b16d" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.175805054" + "timestamp": "2024-06-26T13:50:58.754303161" + }, + "ampcombi_logfiles": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-26T13:50:58.807034543" }, "amplify": { "content": [ - "sample_1_short.tsv:md5,2433bc0083fc363c24c014379fc18ec8", - "sample_2_short.tsv:md5,e2e899c3730e5f44d35cf6af9bbf38ff", - "sample_2_long.tsv:md5,afaf86a1ff4a43a3f46975af75376b33" + "sample_1.amplify.tsv:md5,2433bc0083fc363c24c014379fc18ec8", + "sample_2.amplify.tsv:md5,1e67c5c5ced983c69e10bdf6c2e21f50" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.195446719" + "timestamp": "2024-06-26T13:50:58.772731103" }, "macrel": { "content": [ - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.20907587" + "timestamp": "2024-06-26T13:50:58.784027774" }, "amrfinderplus": { "content": [ - "sample_1_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", - "sample_2_short.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", - "sample_2_long.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + "sample_1.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-12T17:09:05.274247372" + "timestamp": "2024-06-26T13:50:58.844143835" } } \ No newline at end of file diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test new file mode 100644 index 00000000..6df4de39 --- /dev/null +++ b/tests/test_full.nf.test @@ -0,0 +1,133 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_full" + + test("test_full_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // AMP workflow + + // AMPir + { assert snapshot( + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa"), + ).match("ampir") }, + + // HMMsearch + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + + // Macrel + { assert snapshot( + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_2.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + ).match("macrel") }, + + // AMPcombi + { assert new File("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("KKEJHB_00100") }, + + // ARG workflow + + // DeepARG + { assert snapshot( + path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv") + path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG"), + file("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG"), + file("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") + ).match("deeparg") }, + + { assert + new File("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").exists(), + new File("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").exists() + }, + + // ABRicate + { assert snapshot( + path("$outputDir/arg/deeparg/sample_1/sample_1.txt"), + path("$outputDir/arg/deeparg/sample_2/sample_2.txt") + ).match("abricate") }, + + // AMRFinderPlus + { assert snapshot( + path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv") + ).match("amrfinderplus") }, + + // RGI + { assert snapshot( + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt") + ).match("rgi") }, + + // fARGene + { assert snapshot( + path("$outputDir/arg/rgi/sample_1/class_a/results_summary.txt"), + path("$outputDir/arg/rgi/sample_2/class_a/results_summary.txt"), + path("$outputDir/arg/rgi/sample_1/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/rgi/sample_2/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/rgi/sample_1/class_b_1_2/fargene_analysis.log"), + path("$outputDir/arg/rgi/sample_2/class_b_1_2/fargene_analysis.log") + ).match("fargene") }, + + // hAMRonization + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, + + // BGC workflow + + // antiSMASH + { assert snapshot( + file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), // channel: gbk_input + path("$outputDir/bgc/antismash/sample_2/css"), // parts of channel: html_accessory_files + path("$outputDir/bgc/antismash/sample_2/sample_2.zip"), // channel: zip + file("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/"), // channel: html + file("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('NODE_861_length_4516_cov'), // channel: json_sideloading + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") // channel: log + ).match("antismash") }, + + // DeepBGC + { assert snapshot( + path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk"), // channel: bgc_gbk + file("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606"), // channel: json + file("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2'), // channel: log + file("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') // channel: full_gbk + ).match("deepbgc") }, + + // GECCO + { assert snapshot( + path("$outputDir/bgc/gecco/sample_2.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2.features" ) // channel: features + ).match("gecco") }, + + // comBGC + { assert snapshot("$outputDir/reports/combgc/combgc_complete_summary.tsv") } + ) + } + } +} diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index 673f0941..b39407ad 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -52,7 +52,7 @@ nextflow_pipeline { path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") ).match("macrel") }, - // ampcombi + // AMPcombi { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("PROKKA_00019") }, { assert snapshot( path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), @@ -101,7 +101,7 @@ nextflow_pipeline { { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, - // hamronization + // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, ) } diff --git a/tests/test_pyrodigal.nf.test b/tests/test_pyrodigal.nf.test index 7d43b42e..3b204927 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_pyrodigal.nf.test @@ -52,7 +52,7 @@ nextflow_pipeline { path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") ).match("macrel") }, - // ampcombi + // AMPcombi { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1") }, { assert snapshot( path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), @@ -101,7 +101,7 @@ nextflow_pipeline { { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, - // hamronization + // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, ) } diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 817b4243..01587a5f 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -18,58 +18,44 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - //{ assert snapshot(path("$outputDir/")).match()}, { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, - //* *// - // AMP // - //* *// + { assert snapshot( - path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.faa"), - path("${params.outdir}/amp/amplify/sample_1_short/sample_1_short.tsv"), - path("${params.outdir}/amp/amplify/sample_2_short/sample_2_short.tsv"), - path("${params.outdir}/amp/amplify/sample_2_long/sample_2_long.tsv"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/README.md"), - path("${params.outdir}/amp/macrel/sample_2_short/README.md"), - path("${params.outdir}/amp/macrel/sample_2_long/README.md"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short_log.txt"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short_log.txt"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long_log.txt"), - path("${params.outdir}/arg/rgi/sample_1_short/sample_1_short.txt"), - path("${params.outdir}/arg/rgi/sample_2_short/sample_2_short.txt"), - path("${params.outdir}/arg/rgi/sample_2_long/sample_2_long.txt"), - file("${params.outdir}/arg/abricate/sample_1_short/sample_1_short.txt").text.contains("RESISTANCE"), - file("${params.outdir}/arg/abricate/sample_2_long/sample_2_long.txt").text.contains("COVERAGE_MAP"), - path("${params.outdir}/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), - file("${params.outdir}/arg/fargene/sample_2_long/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("${params.outdir}/arg/fargene/sample_2_short/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - path("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.gbk"), - file("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS"), - path("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), - file("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), - file("${params.outdir}/reports/ampcombi/sample_2_long/sample_2_long_ampcombi.csv").readLines()[0], + path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.faa"), + path("${params.outdir}/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("${params.outdir}/amp/amplify/sample_2/sample_2.amplify.tsv"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/README.md"), + path("${params.outdir}/amp/macrel/sample_2.macrel/README.md"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("${params.outdir}/arg/rgi/sample_1/sample_1.txt"), + path("${params.outdir}/arg/rgi/sample_2/sample_2.txt"), + file("${params.outdir}/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("${params.outdir}/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("${params.outdir}/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("${params.outdir}/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("${params.outdir}/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + path("${params.outdir}/bgc/antismash/sample_2/sample_2.gbk"), + file("${params.outdir}/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + path("${params.outdir}/bgc/gecco/sample_2/sample_2.genes.tsv"), + file("${params.outdir}/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), + file("${params.outdir}/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), ).match() }, - { assert new File("${outputDir}/reports/combgc/combgc_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("${outputDir}/reports/ampcombi/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, - { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2_long/sample_2_long_ToyB.txt.gz").exists() } + { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } } diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap index b9095bc7..9555fc0e 100644 --- a/tests/test_taxonomy_bakta.nf.test.snap +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -1,51 +1,41 @@ { "test_taxonomy_bakta": { "content": [ - "sample_1_short.ampir.tsv:md5,89bf8a9f1264c2cfc36365c7548e82a7", - "sample_1_short.ampir.faa:md5,95f8acbecedb548e2a8c3f4f1ffb45d6", - "sample_2_short.ampir.tsv:md5,28615f88cdccedaa0f3b8460db58ec90", - "sample_2_short.ampir.faa:md5,52fc6c8fdab6b98be9f64e8c491250d1", - "sample_2_long.ampir.tsv:md5,09faf734754cd2a267791671ca461e7a", - "sample_2_long.ampir.faa:md5,90c529a63c2ccf2246bde9eba04ea713", - "sample_1_short.tsv:md5,f17672e84b13dda471487b9263526bfd", - "sample_2_short.tsv:md5,d9aefb2fb709f41e5666445e3f72b0e7", - "sample_2_long.tsv:md5,afaf86a1ff4a43a3f46975af75376b33", - "sample_1_short_mybacteriocin.txt.gz:md5,2e9cf1f067c2ac9d02dadd1d5bbfa5bb", - "sample_2_short_mybacteriocin.txt.gz:md5,d2701852c277a545b7cf2515ad735064", - "sample_2_long_mybacteriocin.txt.gz:md5,80f35c56e0b28a6df9c4fd9ab0a34e2f", - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "sample_1.ampir.tsv:md5,3954b492f129cbee5bced9ee06a05251", + "sample_1.ampir.faa:md5,8fb90d4b5ae584b7495fbd347bd4920f", + "sample_2.ampir.tsv:md5,dfd10c415df2a38a9d9945e5efa6b915", + "sample_2.ampir.faa:md5,e6b575851223e2c7654ed483e301b16d", + "sample_1.amplify.tsv:md5,2433bc0083fc363c24c014379fc18ec8", + "sample_2.amplify.tsv:md5,1e67c5c5ced983c69e10bdf6c2e21f50", + "sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,dd3fa631dac527726dbe6062a2520d7f", + "sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,6c624561c5406fbeec0b67f99b8a4e77", + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", true, true, "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, true, - "sample_2_long.gbk:md5,b70410ad3c84a8b587d834a65417f040", + "sample_2.gbk:md5,5bde6642000dff9413bdcb5ff9617764", true, - "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2.genes.tsv:md5,06b251424110e7acdff7221a4b77695c", true, - "name,contig_id,prob_macrel,prob_ampir,prob_amplify,aa_sequence,pident,evalue,target_id,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title" + false ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-27T14:05:11.942467139" + "timestamp": "2024-06-26T15:57:29.194039051" } } \ No newline at end of file diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index 8a1b7bdc..13b6e4a9 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -18,58 +18,44 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - //{ assert snapshot(path("$outputDir/")).match()}, { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, - //* *// - // AMP // - //* *// + { assert snapshot( - path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.faa"), - path("${params.outdir}/amp/amplify/sample_1_short/sample_1_short.tsv"), - path("${params.outdir}/amp/amplify/sample_2_short/sample_2_short.tsv"), - path("${params.outdir}/amp/amplify/sample_2_long/sample_2_long.tsv"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/README.md"), - path("${params.outdir}/amp/macrel/sample_2_short/README.md"), - path("${params.outdir}/amp/macrel/sample_2_long/README.md"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short_log.txt"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short_log.txt"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long_log.txt"), - path("${params.outdir}/arg/rgi/sample_1_short/sample_1_short.txt"), - path("${params.outdir}/arg/rgi/sample_2_short/sample_2_short.txt"), - path("${params.outdir}/arg/rgi/sample_2_long/sample_2_long.txt"), - file("${params.outdir}/arg/abricate/sample_1_short/sample_1_short.txt").text.contains("RESISTANCE"), - file("${params.outdir}/arg/abricate/sample_2_long/sample_2_long.txt").text.contains("COVERAGE_MAP"), - path("${params.outdir}/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), - file("${params.outdir}/arg/fargene/sample_2_long/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("${params.outdir}/arg/fargene/sample_2_short/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - path("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.gbk"), - file("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS"), - path("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), - file("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), - file("${params.outdir}/reports/ampcombi/sample_2_long/sample_2_long_ampcombi.csv").readLines()[0], + path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.faa"), + path("${params.outdir}/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("${params.outdir}/amp/amplify/sample_2/sample_2.amplify.tsv"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/README.md"), + path("${params.outdir}/amp/macrel/sample_2.macrel/README.md"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("${params.outdir}/arg/rgi/sample_1/sample_1.txt"), + path("${params.outdir}/arg/rgi/sample_2/sample_2.txt"), + file("${params.outdir}/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("${params.outdir}/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("${params.outdir}/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("${params.outdir}/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("${params.outdir}/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + path("${params.outdir}/bgc/antismash/sample_2/sample_2.gbk"), + file("${params.outdir}/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + path("${params.outdir}/bgc/gecco/sample_2/sample_2.genes.tsv"), + file("${params.outdir}/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), + file("${params.outdir}/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), ).match() }, - { assert new File("${outputDir}/reports/combgc/combgc_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("${outputDir}/reports/ampcombi/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, - { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2_long/sample_2_long_ToyB.txt.gz").exists() } + { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } } diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap index 8feba71a..83803ccc 100644 --- a/tests/test_taxonomy_prokka.nf.test.snap +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -1,51 +1,41 @@ { "test_taxonomy_prokka": { "content": [ - "sample_1_short.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7", - "sample_1_short.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", - "sample_2_short.ampir.tsv:md5,1be58d70446813edda17e2d65f09a4e8", - "sample_2_short.ampir.faa:md5,2ab29cd9cb72a858e6c3d9c305e1614b", - "sample_2_long.ampir.tsv:md5,e2bb4f64fc1a2512aa149aeb53f5aaa3", - "sample_2_long.ampir.faa:md5,0689ea7b41c953fe6bc0caa310eb8e67", - "sample_1_short.tsv:md5,cc87ab238978f1ab20179bd63057323e", - "sample_2_short.tsv:md5,9b72f11cb8573e99408133c9b708a21c", - "sample_2_long.tsv:md5,53fafcfd31898af29b0c10f4f4f5b7b4", - "sample_1_short_mybacteriocin.txt.gz:md5,475afc21db2ea57ac4314cfcb481e803", - "sample_2_short_mybacteriocin.txt.gz:md5,b84233ea272e1b2d0d7309cfd281d472", - "sample_2_long_mybacteriocin.txt.gz:md5,cf79d93dae775518b9c2e260d264b3d3", - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "sample_1.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7", + "sample_1.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", + "sample_2.ampir.tsv:md5,8638e050df585d557b11159391ea1362", + "sample_2.ampir.faa:md5,53e3bd83815fdab4974d943e8fe64b9c", + "sample_1.amplify.tsv:md5,9fd8bdd65825301ce79ae972b0e3ff68", + "sample_2.amplify.tsv:md5,63fbb02143843f7aa0584bb8318a2d94", + "sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,40522f6fbe12e4e70f68f973b741dafa", + "sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,3b78a4ae3f62c062370094251b049cff", + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", true, true, "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, true, - "sample_2_long.gbk:md5,91c1c39ac3df0a7c62e4e2fea50f09d3", - true, - "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2.gbk:md5,f362407d5c0cc47c1cf587d63122bf53", true, - "name,contig_id,prob_macrel,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title" + "sample_2.genes.tsv:md5,7c32aa3311e29bceed3cea60d10333af", + false, + false ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-27T15:38:15.72293439" + "timestamp": "2024-06-26T15:48:07.375601156" } } \ No newline at end of file diff --git a/tests/test_taxonomy_pyrodigal.nf.test b/tests/test_taxonomy_pyrodigal.nf.test index 4e427e74..35d54020 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test +++ b/tests/test_taxonomy_pyrodigal.nf.test @@ -18,58 +18,44 @@ nextflow_pipeline { then { assertAll( { assert workflow.success }, - //{ assert snapshot(path("$outputDir/")).match()}, { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, - //* *// - // AMP // - //* *// + { assert snapshot( - path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_1_short/sample_1_short.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2_short/sample_2_short.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2_long/sample_2_long.ampir.faa"), - path("${params.outdir}/amp/amplify/sample_1_short/sample_1_short.tsv"), - path("${params.outdir}/amp/amplify/sample_2_short/sample_2_short.tsv"), - path("${params.outdir}/amp/amplify/sample_2_long/sample_2_long.tsv"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_1_short/sample_1_short_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_short/sample_2_short_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2_long/sample_2_long_mybacteriocin.txt.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_1_short/README.md"), - path("${params.outdir}/amp/macrel/sample_2_short/README.md"), - path("${params.outdir}/amp/macrel/sample_2_long/README.md"), - path("${params.outdir}/amp/macrel/sample_1_short/sample_1_short_log.txt"), - path("${params.outdir}/amp/macrel/sample_2_short/sample_2_short_log.txt"), - path("${params.outdir}/amp/macrel/sample_2_long/sample_2_long_log.txt"), - path("${params.outdir}/arg/rgi/sample_1_short/sample_1_short.txt"), - path("${params.outdir}/arg/rgi/sample_2_short/sample_2_short.txt"), - path("${params.outdir}/arg/rgi/sample_2_long/sample_2_long.txt"), - file("${params.outdir}/arg/abricate/sample_1_short/sample_1_short.txt").text.contains("RESISTANCE"), - file("${params.outdir}/arg/abricate/sample_2_long/sample_2_long.txt").text.contains("COVERAGE_MAP"), - path("${params.outdir}/arg/fargene/sample_1_short/class_b_1_2/results_summary.txt"), - file("${params.outdir}/arg/fargene/sample_2_long/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("${params.outdir}/arg/fargene/sample_2_short/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - path("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.gbk"), - file("${params.outdir}/bgc/antismash/sample_2_long/sample_2_long.log").text.contains("antiSMASH status: SUCCESS"), - path("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.genes.tsv"), - file("${params.outdir}/bgc/gecco/sample_2_long/sample_2_long.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), - file("${params.outdir}/reports/ampcombi/sample_2_long/sample_2_long_ampcombi.csv").readLines()[0], + path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), + path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.faa"), + path("${params.outdir}/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("${params.outdir}/amp/amplify/sample_2/sample_2.amplify.tsv"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz"), + path("${params.outdir}/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("${params.outdir}/amp/macrel/sample_1.macrel/README.md"), + path("${params.outdir}/amp/macrel/sample_2.macrel/README.md"), + path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("${params.outdir}/arg/rgi/sample_1/sample_1.txt"), + path("${params.outdir}/arg/rgi/sample_2/sample_2.txt"), + file("${params.outdir}/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("${params.outdir}/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("${params.outdir}/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("${params.outdir}/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("${params.outdir}/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + path("${params.outdir}/bgc/antismash/sample_2/sample_2.gbk"), + file("${params.outdir}/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + path("${params.outdir}/bgc/gecco/sample_2/sample_2.genes.tsv"), + file("${params.outdir}/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), + file("${params.outdir}/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), ).match() }, - { assert new File("${outputDir}/reports/combgc/combgc_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("${outputDir}/reports/ampcombi/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("${outputDir}/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, - { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2_long/sample_2_long_ToyB.txt.gz").exists() } + { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } } diff --git a/tests/test_taxonomy_pyrodigal.nf.test.snap b/tests/test_taxonomy_pyrodigal.nf.test.snap index 878e51d3..aa948475 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test.snap +++ b/tests/test_taxonomy_pyrodigal.nf.test.snap @@ -1,51 +1,41 @@ { "test_taxonomy_pyrodigal": { "content": [ - "sample_1_short.ampir.tsv:md5,e712a287917c3dd17b5f8285d0e97133", - "sample_1_short.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", - "sample_2_short.ampir.tsv:md5,2fea760bacd9ebc2cb938c728aa4a6b9", - "sample_2_short.ampir.faa:md5,a0a42be0f5aa3b9be5e6482ff88a6fb2", - "sample_2_long.ampir.tsv:md5,0a1efb048004b35d93a553a0fe850678", - "sample_2_long.ampir.faa:md5,4cbce2b01da7ebb91ed194d25209f672", - "sample_1_short.tsv:md5,e502713430ea6ff41db5ed5f2bec0d78", - "sample_2_short.tsv:md5,b5e627f89817ae65e965030a4dd7ba92", - "sample_2_long.tsv:md5,73988cf4875db0d245794f47c71bc13d", - "sample_1_short_mybacteriocin.txt.gz:md5,749bcf6140caeeeab61f654513729c6c", - "sample_2_short_mybacteriocin.txt.gz:md5,4f8bf8ef427525c2bc995823ff14894e", - "sample_2_long_mybacteriocin.txt.gz:md5,88155b48619f12b80723db4021dfc75a", - "sample_1_short.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2_short.smorfs.faa.gz:md5,24404fcfc2d43eb9ea61982949fa171a", - "sample_2_long.smorfs.faa.gz:md5,bc48062855750db65cc0f0a14c64e125", - "sample_1_short.all_orfs.faa.gz:md5,cb2b6710eefb57e50ceac62d5b11c499", - "sample_2_short.all_orfs.faa.gz:md5,481fb8df3f8ed67010b5152b7fe4059a", - "sample_2_long.all_orfs.faa.gz:md5,0fac84013ec35256a136ca1e0d2cbd48", - "sample_1_short.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2_short.prediction.gz:md5,2bed4ad2302371ae2a5802a9292d8a06", - "sample_2_long.prediction.gz:md5,7167e7c0f269e2ac5935c239c2d13dfe", + "sample_1.ampir.tsv:md5,e712a287917c3dd17b5f8285d0e97133", + "sample_1.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", + "sample_2.ampir.tsv:md5,7f364169dbd9436be9dc317b99b250ab", + "sample_2.ampir.faa:md5,10703626fac93067725cfbcd5dd24f0b", + "sample_1.amplify.tsv:md5,b8385e808a32a6c97a18ea3d794da72a", + "sample_2.amplify.tsv:md5,dd95c7c3287f73b1eae9c1fe1cc7f261", + "sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,bf94cbabae13c22b8726011a8f0fc7ad", + "sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,69e12c52c02ddea4d0d609477577c50c", + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_short_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2_long_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_short.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2_long.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", true, true, "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, true, - "sample_2_long.gbk:md5,cfeac04dfefac3407d5851b83d0344f0", + "sample_2.gbk:md5,bf3a3bc4c1a19a876491a193ca9e82dc", true, - "sample_2_long.genes.tsv:md5,66e3724c7e7da102bf58acd564211e8b", + "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", true, - "name,contig_id,prob_macrel,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title" + true ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-05-27T15:26:31.506445475" + "timestamp": "2024-06-26T15:23:00.452438109" } } \ No newline at end of file From 6f187e35172ff5564603512af55620478cf2dc86 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 26 Jun 2024 18:44:36 +0200 Subject: [PATCH 217/341] Update `annotation_bakta_db` param, add preannotated test (not working somehow) --- conf/test_taxonomy_bakta.config | 2 +- docs/usage.md | 4 +- nextflow.config | 2 +- nextflow_schema.json | 51 ++++++--------- subworkflows/local/annotation.nf | 4 +- tests/test_full.nf.test | 10 ++- tests/test_preannotated.test | 109 +++++++++++++++++++++++++++++++ tests/test_preannotated_bgc.test | 45 +++++++++++++ 8 files changed, 185 insertions(+), 42 deletions(-) create mode 100644 tests/test_preannotated.test create mode 100644 tests/test_preannotated_bgc.test diff --git a/conf/test_taxonomy_bakta.config b/conf/test_taxonomy_bakta.config index 4b355194..e7bc923d 100644 --- a/conf/test_taxonomy_bakta.config +++ b/conf/test_taxonomy_bakta.config @@ -22,7 +22,7 @@ params { // Input data input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' + bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' run_taxa_classification = true annotation_tool = 'bakta' diff --git a/docs/usage.md b/docs/usage.md index fd8603a6..cc80a3dc 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -135,7 +135,7 @@ As a reference, we will describe below where and how you can obtain databases an nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka. -To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). +To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). Once downloaded this must be untarred: @@ -146,7 +146,7 @@ tar xvzf db.tar.gz And then passed to the pipeline with: ```bash ---annotation_bakta_db_localpath ///db/ +--annotation_bakta_db ///db/ ``` :::info diff --git a/nextflow.config b/nextflow.config index 685478c6..f0280813 100644 --- a/nextflow.config +++ b/nextflow.config @@ -65,7 +65,7 @@ params { annotation_pyrodigal_transtable = 11 annotation_pyrodigal_forcenonsd = false - annotation_bakta_db_localpath = null + annotation_bakta_db = null annotation_bakta_db_downloadtype = 'full' annotation_bakta_singlemode = false annotation_bakta_mincontiglen = 1 diff --git a/nextflow_schema.json b/nextflow_schema.json index 2b8da37f..2d7c24c6 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -206,10 +206,10 @@ "annotation_bakta": { "title": "Annotation: BAKTA", "type": "object", - "description": "These parameters influence the bacterial annotation algorithm used by BAKTA.", + "description": "BAKTA is a tool developed to annotate bacterial genomes and plasmids from both isolates and MAGs. More info: [Bakta documentation](https://github.com/oschwengers/bakta).", "default": "", "properties": { - "annotation_bakta_db_localpath": { + "annotation_bakta_db": { "type": "string", "fa_icon": "fas fa-database", "description": "Specify a path to a BAKTA database.", @@ -347,13 +347,12 @@ "help_text": "Activate this flag to generate genome plots (might be memory-intensive).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-plot`" } }, - "fa_icon": "fas fa-file-signature", - "help_text": "BAKTA is a tool developed to annotate bacterial genomes and plasmids from both isolates and MAGs. \n\nDocumentation: [https://github.com/oschwengers/bakta](https://github.com/oschwengers/bakta)" + "fa_icon": "fas fa-file-signature" }, "annotation_prokka": { "title": "Annotation: Prokka", "type": "object", - "description": "These parameters influence the annotation algorithm used by Prokka.", + "description": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes. More info: [Prokka documentation](https://github.com/tseemann/prokka)", "default": "", "properties": { "annotation_prokka_singlemode": { @@ -440,13 +439,12 @@ "description": "Retains contig names." } }, - "fa_icon": "fas fa-file-signature", - "help_text": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes.\n\nDocumentation: https://github.com/tseemann/prokka" + "fa_icon": "fas fa-file-signature" }, "annotation_prodigal": { "title": "Annotation: Prodigal", "type": "object", - "description": "These parameters influence the annotation algorithm used by Prodigal.", + "description": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes. More info: [Prodigal documentation](https://github.com/hyattpd/prodigal/wiki).", "default": "", "properties": { "annotation_prodigal_singlemode": { @@ -475,13 +473,12 @@ "fa_icon": "fas fa-barcode" } }, - "fa_icon": "fas fa-file-signature", - "help_text": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes.\n\nDocumentation: https://github.com/hyattpd/prodigal/wiki" + "fa_icon": "fas fa-file-signature" }, "annotation_pyrodigal": { "title": "Annotation: Pyrodigal", "type": "object", - "description": "These parameters influence the annotation algorithm used by Pyrodigal.", + "description": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal) or its [documentation](https://pyrodigal.readthedocs.io).", "default": "", "properties": { "annotation_pyrodigal_singlemode": { @@ -510,8 +507,7 @@ "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" } }, - "fa_icon": "fas fa-file-signature", - "help_text": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal)\n\nDocumentation: https://pyrodigal.readthedocs.io" + "fa_icon": "fas fa-file-signature" }, "database_downloading_options": { "title": "Database downloading options", @@ -531,7 +527,7 @@ "amp_amplify": { "title": "AMP: AMPlify", "type": "object", - "description": "Antimicrobial Peptide detection using a deep learning model.", + "description": "Antimicrobial Peptide detection using a deep learning model. More info: [AMPlify documentation](https://github.com/bcgsc/AMPlify)", "default": "", "properties": { "amp_skip_amplify": { @@ -540,13 +536,12 @@ "fa_icon": "fas fa-ban" } }, - "fa_icon": "fas fa-tools", - "help_text": "AMPlify is an attentive deep learning model for antimicrobial peptide prediction. It takes in annotated contigs (.faa) and classifies them as either AMP or non-AMP.\n\nDocumentation: https://github.com/bcgsc/AMPlify" + "fa_icon": "fas fa-tools" }, "amp_ampir": { "title": "AMP: ampir", "type": "object", - "description": "Antimicrobial Peptide detection using machine learning", + "description": "Antimicrobial Peptide detection using machine learning. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data. More info: [ampir documentation](https://github.com/Legana/ampir)", "default": "", "properties": { "amp_skip_ampir": { @@ -570,13 +565,12 @@ "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fas fa-tools", - "help_text": "ampir (antimicrobial peptide prediction in r) is an r package designed to predict antimicrobial peptides (AMPs) from any given size protein dataset. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data.\n\nDocumentation: https://github.com/Legana/ampir" + "fa_icon": "fas fa-tools" }, "amp_hmmsearch": { "title": "AMP: hmmsearch", "type": "object", - "description": "Antimicrobial Peptide detection based on predefined HMM models", + "description": "Antimicrobial Peptide detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: [HMMER User's Guide](http://eddylab.org/software/hmmer/Userguide.pdf)", "default": "", "properties": { "amp_run_hmmsearch": { @@ -616,7 +610,7 @@ "amp_macrel": { "title": "AMP: Macrel", "type": "object", - "description": "Antimicrobial Peptide detection mining from metagenomes", + "description": "Antimicrobial peptide detection from metagenomes. More info: [Macrel documentation](https://github.com/BigDataBiology/macrel)", "default": "", "properties": { "amp_skip_macrel": { @@ -625,13 +619,12 @@ "fa_icon": "fas fa-ban" } }, - "fa_icon": "fas fa-tools", - "help_text": "Macrel is a tool that mines antimicrobial peptides (AMPs) from (meta)genomes by predicting peptides from genomes (provided as contigs) and outputs all the predicted anti-microbial peptides found.\n\nDocumentation: https://github.com/BigDataBiology/macrel" + "fa_icon": "fas fa-tools" }, "amp_ampcombi2_parsetables": { "title": "AMP: ampcombi2 parsetables", "type": "object", - "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2", + "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi)", "default": "", "properties": { "amp_ampcombi_db": { @@ -720,7 +713,7 @@ "fa_icon": "fas fa-search" }, "amp_ampcombi2_cluster": { - "title": "AMP: ampcombi2 cluster", + "title": "AMP: ampcombi2 cluster. Clusters the AMP candidates identified with AMPcombi. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi) ", "type": "object", "description": "Clustering submodule of AMPcombi2", "default": "", @@ -779,9 +772,8 @@ "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", "type": "object", - "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models", + "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequences. More info: [AMRFinderPlus documentation](https://github.com/ncbi/amr/wiki)", "default": "", - "help_text": "NCBI has developed AMRFinderPlus, a tool that identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequence. AMRFinderPlus is used in the Pathogen Detection pipeline, and these data are displayed in NCBI's Isolate Browser. AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models.\n\nDocumentation: https://github.com/ncbi/amr/wiki", "fa_icon": "fas fa-bacterium", "properties": { "arg_skip_amrfinderplus": { @@ -837,7 +829,7 @@ "arg_deeparg": { "title": "ARG: DeepARG", "type": "object", - "description": "Antimicrobial resistance gene detection using a deep learning model", + "description": "Antimicrobial resistance gene detection using a deep learning model. DeepARG is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner. More info: [DeepARG documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/)", "default": "", "properties": { "arg_skip_deeparg": { @@ -902,8 +894,7 @@ "fa_icon": "far fa-gem" } }, - "fa_icon": "fas fa-bacterium", - "help_text": "deepARG uses deep learning to characterize and annotate antibiotic resistance genes in metagenomes. It is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner.\n\nDocumentation: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/" + "fa_icon": "fas fa-bacterium" }, "arg_fargene": { "title": "ARG: fARGene", diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index db3b34f6..c1c8e332 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -68,9 +68,9 @@ workflow ANNOTATION { } else if ( params.annotation_tool == "bakta" ) { // BAKTA prepare download - if ( params.annotation_bakta_db_localpath ) { + if ( params.annotation_bakta_db ) { ch_bakta_db = Channel - .fromPath( params.annotation_bakta_db_localpath ) + .fromPath( params.annotation_bakta_db ) .first() } else { BAKTA_BAKTADBDOWNLOAD ( ) diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 6df4de39..05b72818 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -27,7 +27,7 @@ nextflow_pipeline { path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") ).match("ampir") }, // HMMsearch @@ -56,17 +56,15 @@ nextflow_pipeline { // DeepARG { assert snapshot( path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv") + path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG"), file("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG"), file("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") ).match("deeparg") }, - { assert - new File("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").exists(), - new File("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").exists() - }, + { assert new File("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").exists() } + { assert new File("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").exists() }, // ABRicate { assert snapshot( diff --git a/tests/test_preannotated.test b/tests/test_preannotated.test new file mode 100644 index 00000000..661901a4 --- /dev/null +++ b/tests/test_preannotated.test @@ -0,0 +1,109 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_preannotated" + + test("test_preannotated_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // AMPir + { assert snapshot( + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") + ).match("ampir") }, + + // AMPlify + { assert snapshot( + path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), + path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") + ).match("amplify") }, + + // HMMsearch + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + + // Macrel + { assert snapshot( + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + ).match("macrel") }, + + // AMPcombi + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1") }, + { assert snapshot( + path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), + path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log") + ).match("ampcombi_logfiles") }, + + // DeepARG + { assert snapshot( + path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG") + ).match("deeparg_tsv_ARG") }, + { assert file("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, + { assert path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") }, + + // ABRicate + { assert snapshot( + path("$outputDir/arg/abricate/sample_1/sample_1.txt"), + path("$outputDir/arg/abricate/sample_2/sample_2.txt"), + ).match("abricate") }, + + // AMRFinderPlus + { assert snapshot( + path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), + path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv"), + ).match("amrfinderplus") }, + + // RGI + { assert snapshot( + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), + ).match("rgi") }, + + // fARGene + { assert snapshot( + path("$outputDir/arg/fargene/sample_1/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") + ).match("fargene") + }, + { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, + { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, + + // hAMRonization + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, + ) + } + } +} diff --git a/tests/test_preannotated_bgc.test b/tests/test_preannotated_bgc.test new file mode 100644 index 00000000..7df03f39 --- /dev/null +++ b/tests/test_preannotated_bgc.test @@ -0,0 +1,45 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_preannotated_bgc" + + test("test_preannotated_bgc_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // antiSMASH + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert snapshot(path("$outputDir/bgc/antismash/sample_2/css")).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + + // DeepBGC + { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + + // GECCO + { assert snapshot( + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv") // channel: features + ).match("gecco") } + ) + } + } +} From eac462d8517892b01f783a765d20da2795e6c296 Mon Sep 17 00:00:00 2001 From: "James A. 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z{a%loA*c8h9tJd9&sN5E0vN|IU*G@tQY>!98ok5&rc>f`FuTW4)F%{*t*nW`Y<(e&jB32Z@RDJ+_ve~7hu9uOO z6^YIP0&=aNrY_&#KLQjJhNh5woHi#EXw?iE+F769U ziqeadisbx+5RqKVrGpqTAA>-2A8JxAe9)OQUU&xl?p2ETzx_9G$Q#IG!y!l3+{F11 z_!7jN71XdqTYR5i%ZmSeB$RjWVK%T423p_D6^8M8O2+FpL|?!D{^3*17B-;UjN}>( z!*W}PiP3CJ6ZUfr3f7z=NBkHlkWUO=0ds*9z=AXIJ`E$IPsfDzqm^@puYVl|OjbCU zqhn$W2Cv{3`rH;?ByUqH4YSL7a+K!gjy)NDKrTUY@d@EA z!&y7_t^c1NO8zBZwi}K)U-*^&?`8h?S&;w#zo+@nr$PC@wfV2d@&EG{nin5?R-z&wv5AhnDlIh~ K)of)8zyAjcc5Wj8 diff --git a/docs/images/funcscan_metro_workflow.svg b/docs/images/funcscan_metro_workflow.svg index 0f850aeb..3f524f36 100644 --- a/docs/images/funcscan_metro_workflow.svg +++ b/docs/images/funcscan_metro_workflow.svg @@ -2,9 +2,9 @@ hAMRonizationRGIfuncscanRGITaxonomic ClassificationAMPcombicomBGCSummaryv2.0funcscanv2.0 Date: Fri, 28 Jun 2024 16:42:59 +0200 Subject: [PATCH 220/341] Complete full test --- conf/test_full.config | 2 +- tests/test_full.nf.test | 281 ++++++++++++++++++++++++++++++++-------- 2 files changed, 229 insertions(+), 54 deletions(-) diff --git a/conf/test_full.config b/conf/test_full.config index 781a52d7..9d16fb18 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -27,7 +27,7 @@ params { amp_hmmsearch_savealignments = true amp_hmmsearch_savedomains = true amp_hmmsearch_savetargets = true - amp_skip_amplify = true //takes too long + amp_skip_amplify = true // takes too long // ARG params run_arg_screening = true diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 05b72818..49bfde9b 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -24,74 +24,228 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") + path("$outputDir/amp/ampir/ERZ1664501/ERZ1664501.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664503/ERZ1664503.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664504/ERZ1664504.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664504/ERZ1664505.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664506/ERZ1664506.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664507/ERZ1664507.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664508/ERZ1664508.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664509/ERZ1664509.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664510/ERZ1664510.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664511/ERZ1664511.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664515/ERZ1664515.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664516/ERZ1664516.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664517/ERZ1664517.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664518/ERZ1664518.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664520/ERZ1664520.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664521/ERZ1664521.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664523/ERZ1664523.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664524/ERZ1664524.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664528/ERZ1664528.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664501/ERZ1664501.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664503/ERZ1664503.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664504/ERZ1664504.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664505/ERZ1664505.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664506/ERZ1664506.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664507/ERZ1664507.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664508/ERZ1664508.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664509/ERZ1664509.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664510/ERZ1664510.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664511/ERZ1664511.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664515/ERZ1664515.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664516/ERZ1664516.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664517/ERZ1664517.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664518/ERZ1664518.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664520/ERZ1664520.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664521/ERZ1664521.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664523/ERZ1664523.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664524/ERZ1664524.ampir.faa"), + path("$outputDir/amp/ampir/ERZ1664528/ERZ1664528.ampir.faa") ).match("ampir") }, // HMMsearch - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664501/ERZ1664501.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664503/ERZ1664503.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664504/ERZ1664504.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664506/ERZ1664506.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664507/ERZ1664507.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664508/ERZ1664508.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664509/ERZ1664509.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664510/ERZ1664510.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664511/ERZ1664511.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664515/ERZ1664515.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664516/ERZ1664516.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664517/ERZ1664517.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664518/ERZ1664518.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664520/ERZ1664520.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664521/ERZ1664521.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664523/ERZ1664523.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664523/ERZ1664523.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664524/ERZ1664524.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664528/ERZ1664528.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, // Macrel { assert snapshot( - path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), - path("$outputDir/amp/macrel/sample_1.macrel/README.md"), - path("$outputDir/amp/macrel/sample_2.macrel/README.md"), - path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + path("$outputDir/amp/macrel/ERZ1664501.macrel/ERZ1664501.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664503.macrel/ERZ1664503.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664504.macrel/ERZ1664504.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664505.macrel/ERZ1664505.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664506.macrel/ERZ1664506.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664507.macrel/ERZ1664507.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664508.macrel/ERZ1664508.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664509.macrel/ERZ1664509.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664510.macrel/ERZ1664510.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664511.macrel/ERZ1664511.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664515.macrel/ERZ1664515.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664516.macrel/ERZ1664516.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664517.macrel/ERZ1664517.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664518.macrel/ERZ1664518.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664520.macrel/ERZ1664520.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664521.macrel/ERZ1664521.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664523.macrel/ERZ1664523.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664524.macrel/ERZ1664524.macrel.prediction.gz"), + path("$outputDir/amp/macrel/ERZ1664528.macrel/ERZ1664528.macrel.prediction.gz") ).match("macrel") }, // AMPcombi - { assert new File("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("KKEJHB_00100") }, + { assert new File("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("ERZ1664515.11560-NODE-11560-length-551-cov-1.403226_2") }, // ARG workflow // DeepARG { assert snapshot( - path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG"), - file("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG"), - file("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") + path("$outputDir/arg/deeparg/ERZ1664501/ERZ1664501.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664503/ERZ1664503.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664504/ERZ1664504.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664505/ERZ1664505.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664506/ERZ1664506.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664507/ERZ1664507.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664508/ERZ1664508.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664509/ERZ1664509.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664510/ERZ1664510.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664511/ERZ1664511.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664515/ERZ1664515.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664516/ERZ1664516.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664517/ERZ1664517.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664518/ERZ1664518.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664520/ERZ1664520.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664521/ERZ1664521.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664523/ERZ1664523.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664524/ERZ1664524.mapping.ARG"), + path("$outputDir/arg/deeparg/ERZ1664528/ERZ1664528.mapping.ARG") ).match("deeparg") }, - { assert new File("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").exists() } - { assert new File("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664501/ERZ1664501.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664503/ERZ1664503.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664504/ERZ1664504.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664505/ERZ1664505.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664506/ERZ1664506.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664507/ERZ1664507.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664508/ERZ1664508.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664509/ERZ1664509.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664510/ERZ1664510.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664511/ERZ1664511.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664515/ERZ1664515.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664516/ERZ1664516.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664517/ERZ1664517.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664518/ERZ1664518.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664520/ERZ1664520.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664521/ERZ1664521.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664523/ERZ1664523.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664524/ERZ1664524.align.daa").exists() }, + { assert new File("$outputDir/arg/deeparg/ERZ1664528/ERZ1664528.align.daa").exists() }, // ABRicate { assert snapshot( - path("$outputDir/arg/deeparg/sample_1/sample_1.txt"), - path("$outputDir/arg/deeparg/sample_2/sample_2.txt") + path("$outputDir/arg/deeparg/ERZ1664501/ERZ1664501.txt"), + path("$outputDir/arg/deeparg/ERZ1664503/ERZ1664503.txt"), + path("$outputDir/arg/deeparg/ERZ1664504/ERZ1664504.txt"), + path("$outputDir/arg/deeparg/ERZ1664505/ERZ1664505.txt"), + path("$outputDir/arg/deeparg/ERZ1664506/ERZ1664506.txt"), + path("$outputDir/arg/deeparg/ERZ1664507/ERZ1664507.txt"), + path("$outputDir/arg/deeparg/ERZ1664508/ERZ1664508.txt"), + path("$outputDir/arg/deeparg/ERZ1664509/ERZ1664509.txt"), + path("$outputDir/arg/deeparg/ERZ1664510/ERZ1664510.txt"), + path("$outputDir/arg/deeparg/ERZ1664511/ERZ1664511.txt"), + path("$outputDir/arg/deeparg/ERZ1664515/ERZ1664515.txt"), + path("$outputDir/arg/deeparg/ERZ1664516/ERZ1664516.txt"), + path("$outputDir/arg/deeparg/ERZ1664517/ERZ1664517.txt"), + path("$outputDir/arg/deeparg/ERZ1664518/ERZ1664518.txt"), + path("$outputDir/arg/deeparg/ERZ1664520/ERZ1664520.txt"), + path("$outputDir/arg/deeparg/ERZ1664521/ERZ1664521.txt"), + path("$outputDir/arg/deeparg/ERZ1664523/ERZ1664523.txt"), + path("$outputDir/arg/deeparg/ERZ1664524/ERZ1664524.txt"), + path("$outputDir/arg/deeparg/ERZ1664528/ERZ1664528.txt") ).match("abricate") }, // AMRFinderPlus { assert snapshot( - path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), - path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv") + path("$outputDir/arg/amrfinderplus/ERZ1664501/ERZ1664501.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664503/ERZ1664503.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664504/ERZ1664504.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664505/ERZ1664505.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664506/ERZ1664506.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664507/ERZ1664507.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664508/ERZ1664508.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664509/ERZ1664509.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664510/ERZ1664510.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664511/ERZ1664511.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664515/ERZ1664515.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664516/ERZ1664516.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664517/ERZ1664517.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664518/ERZ1664518.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664520/ERZ1664520.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664521/ERZ1664521.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664523/ERZ1664523.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664524/ERZ1664524.tsv"), + path("$outputDir/arg/amrfinderplus/ERZ1664528/ERZ1664528.tsv") ).match("amrfinderplus") }, // RGI { assert snapshot( - path("$outputDir/arg/rgi/sample_1/sample_1.txt"), - path("$outputDir/arg/rgi/sample_2/sample_2.txt") + path("$outputDir/arg/rgi/ERZ1664501/ERZ1664501.txt"), + path("$outputDir/arg/rgi/ERZ1664503/ERZ1664503.txt"), + path("$outputDir/arg/rgi/ERZ1664504/ERZ1664504.txt"), + path("$outputDir/arg/rgi/ERZ1664505/ERZ1664505.txt"), + path("$outputDir/arg/rgi/ERZ1664506/ERZ1664506.txt"), + path("$outputDir/arg/rgi/ERZ1664507/ERZ1664507.txt"), + path("$outputDir/arg/rgi/ERZ1664508/ERZ1664508.txt"), + path("$outputDir/arg/rgi/ERZ1664509/ERZ1664509.txt"), + path("$outputDir/arg/rgi/ERZ1664510/ERZ1664510.txt"), + path("$outputDir/arg/rgi/ERZ1664511/ERZ1664511.txt"), + path("$outputDir/arg/rgi/ERZ1664515/ERZ1664515.txt"), + path("$outputDir/arg/rgi/ERZ1664516/ERZ1664516.txt"), + path("$outputDir/arg/rgi/ERZ1664517/ERZ1664517.txt"), + path("$outputDir/arg/rgi/ERZ1664518/ERZ1664518.txt"), + path("$outputDir/arg/rgi/ERZ1664520/ERZ1664520.txt"), + path("$outputDir/arg/rgi/ERZ1664521/ERZ1664521.txt"), + path("$outputDir/arg/rgi/ERZ1664523/ERZ1664523.txt"), + path("$outputDir/arg/rgi/ERZ1664524/ERZ1664524.txt"), + path("$outputDir/arg/rgi/ERZ1664528/ERZ1664528.txt") ).match("rgi") }, // fARGene { assert snapshot( - path("$outputDir/arg/rgi/sample_1/class_a/results_summary.txt"), - path("$outputDir/arg/rgi/sample_2/class_a/results_summary.txt"), - path("$outputDir/arg/rgi/sample_1/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/rgi/sample_2/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/rgi/sample_1/class_b_1_2/fargene_analysis.log"), - path("$outputDir/arg/rgi/sample_2/class_b_1_2/fargene_analysis.log") + path("$outputDir/arg/fargene/ERZ1664501/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664503/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664504/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664505/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664506/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664507/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664508/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664509/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664510/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664511/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664515/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664516/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664517/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664518/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664520/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664521/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664523/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664524/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664528/class_b_1_2/results_summary.txt") ).match("fargene") }, // hAMRonization @@ -101,26 +255,47 @@ nextflow_pipeline { // antiSMASH { assert snapshot( - file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), // channel: gbk_input - path("$outputDir/bgc/antismash/sample_2/css"), // parts of channel: html_accessory_files - path("$outputDir/bgc/antismash/sample_2/sample_2.zip"), // channel: zip - file("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/"), // channel: html - file("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('NODE_861_length_4516_cov'), // channel: json_sideloading - file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") // channel: log + file("$outputDir/bgc/antismash/ERZ1664501/ERZ1664501.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664503/ERZ1664503.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664504/ERZ1664504.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664505/ERZ1664505.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664506/ERZ1664506.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664507/ERZ1664507.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664508/ERZ1664508.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664509/ERZ1664509.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664510/ERZ1664510.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664511/ERZ1664511.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664515/ERZ1664515.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664516/ERZ1664516.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664517/ERZ1664517.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664518/ERZ1664518.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664520/ERZ1664520.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664521/ERZ1664521.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664523/ERZ1664523.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664524/ERZ1664524.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/ERZ1664528/ERZ1664528.gbk").text.contains("##antiSMASH-Data-START##") ).match("antismash") }, - // DeepBGC - { assert snapshot( - path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk"), // channel: bgc_gbk - file("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606"), // channel: json - file("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2'), // channel: log - file("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') // channel: full_gbk - ).match("deepbgc") }, - // GECCO { assert snapshot( - path("$outputDir/bgc/gecco/sample_2.genes.tsv"), // channel: genes - path("$outputDir/bgc/gecco/sample_2.features" ) // channel: features + file("$outputDir/bgc/gecco/ERZ1664504/ERZ1664504.220-NODE-220-length-4587-cov-2.552957_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664504/ERZ1664504.48-NODE-48-length-9582-cov-5.239425_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664506/ERZ1664506.42-NODE-42-length-11967-cov-6.006380_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664508/ERZ1664508.3061-NODE-3061-length-1263-cov-3.647351_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664510/ERZ1664510.123-NODE-123-length-8863-cov-8.649410_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664510/ERZ1664510.210-NODE-210-length-5173-cov-7.860688_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664511/ERZ1664511.16-NODE-16-length-49668-cov-9.810473_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664515/ERZ1664515.9-NODE-9-length-49063-cov-10.926196_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664516/ERZ1664516.158-NODE-158-length-6232-cov-9.863850_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664517/ERZ1664517.38-NODE-38-length-19981-cov-8.613771_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664518/ERZ1664518.217-NODE-217-length-4457-cov-6.415947_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664521/ERZ1664521.1871-NODE-1871-length-1473-cov-1.858251_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664521/ERZ1664521.895-NODE-895-length-1964-cov-2.221058_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664523/ERZ1664523.16-NODE-16-length-15072-cov-6.654591_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664524/ERZ1664524.1150-NODE-1150-length-2386-cov-3.450879_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664524/ERZ1664524.54-NODE-54-length-9607-cov-5.345582_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664528/ERZ1664528.138-NODE-138-length-5805-cov-4.599304_cluster_1.gbk"), + file("$outputDir/bgc/gecco/ERZ1664528/ERZ1664528.1641-NODE-1641-length-2049-cov-4.697091_cluster_1.gbk") ).match("gecco") }, // comBGC From 8755057bdcebb8d1ee703ccdfcf80965436f37dc Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 28 Jun 2024 17:43:17 +0200 Subject: [PATCH 221/341] Unify all "database" parameters --- conf/modules.config | 24 +++--- docs/output.md | 4 +- docs/usage.md | 36 ++++----- nextflow.config | 24 +++--- nextflow_schema.json | 24 +++--- subworkflows/local/arg.nf | 18 ++--- subworkflows/local/bgc.nf | 8 +- subworkflows/local/taxa_class.nf | 6 +- .../utils_nfcore_funcscan_pipeline/main.nf | 10 +-- tests/test_full.nf.test | 74 +++++++++---------- 10 files changed, 114 insertions(+), 114 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index d450b430..156dbac4 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -37,7 +37,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/mmseqs/" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -49,7 +49,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/mmseqs/mmseqs_createdb/" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -58,7 +58,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/mmseqs/mmseqs_taxonomy/" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -124,7 +124,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/bakta" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -203,7 +203,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - "--db ${params.arg_abricate_db}", + "--db ${params.arg_abricate_db_id}", "--minid ${params.arg_abricate_minid}", "--mincov ${params.arg_abricate_mincov}" ].join(' ').trim() @@ -213,7 +213,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/amrfinderplus" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -239,7 +239,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/deeparg" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -301,7 +301,7 @@ process { [ path: { "${params.outdir}/databases/rgi" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ] @@ -313,7 +313,7 @@ process { [ path: { "${params.outdir}/databases/rgi" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ] @@ -423,7 +423,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/antismash" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -432,7 +432,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/deepbgc" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -646,7 +646,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/dramp" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } diff --git a/docs/output.md b/docs/output.md index 084b90d3..a7384994 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,9 +8,9 @@ The output of nf-core/funcscan provides reports for each of the functional group - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) -As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `--taxa_classification_mmseqs_databases_savetmp` and `--taxa_classification_mmseqs_taxonomy_savetmp` flags are set. +As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `--taxa_classification_mmseqs_db_savetmp` and `--taxa_classification_mmseqs_taxonomy_savetmp` flags are set. -Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [RGI](https://github.com/arpcard/rgi), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_databases` flag was set. +Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [RGI](https://github.com/arpcard/rgi), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_db` flag was set. Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. diff --git a/docs/usage.md b/docs/usage.md index cc80a3dc..a31567ed 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -98,13 +98,13 @@ MMseqs2 is currently the only taxonomic classification tool used in the pipeline - a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. ```bash - --taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' + --taxa_classification_mmseqs_db 'path/to/mmsesqs_custom_database/dir' ``` - an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. ```bash - --taxa_classification_mmseqs_databases_id 'Kalamari' + --taxa_classification_mmseqs_db_id 'Kalamari' ``` ### antiSMASH @@ -123,7 +123,7 @@ Various tools of nf-core/funcscan use databases and reference files to operate. nf-core/funcscan offers the functionality to auto-download databases for you, and as these databases can be very large, and we suggest to store these files in a central place from where you can reuse them across pipeline runs. -If your infrastructure has internet access (particularly on compute nodes), we **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_databases`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. +If your infrastructure has internet access (particularly on compute nodes), we **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_db`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. :::warning We generally do not recommend downloading the databases yourself, as this can often be non-trivial to do! @@ -150,7 +150,7 @@ And then passed to the pipeline with: ``` :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### hmmsearch @@ -191,11 +191,11 @@ The default ABRicate installation comes with a series of 'default' databases: - VFDB (`vfdb`) - Ecoli_VF (`ecoli_vf`) -Each can be specified by using the nf-core/funcscan flag, for example for card: `--arg_abricate_db card`. +Each can be specified by using the nf-core/funcscan flag, for example for card: `--arg_abricate_db_id card`. ABRicate also allows you to download additional and/or use custom databases. For both of these, you will need to have your own local installation of ABRicate. -You then can download/add the custom database to the local installation's database directory, and supply this directory to the pipeline with the flag `--arg_abricate_localdbdir`, in combination with the name of the new database to `--arg_abricate_db `. +You then can download/add the custom database to the local installation's database directory, and supply this directory to the pipeline with the flag `--arg_abricate_db`, in combination with the name of the new database to `--arg_abricate_db_id `. For example, if you want to use the `bacmet2` database that does not come with the default installation, you could do: @@ -208,7 +208,7 @@ conda activate abricate abricate-get_db --db bacmet2 ## the logging will tell you where the database is downloaded to, e.g. /home//bin/miniconda3/envs/abricate/db/bacmet2/sequences ## Run nextflow -nextflow run nf-core/funcscan -r -profile docker --input samplesheet.csv --outdir --run_arg_screening --arg_abricate_localdbdir /home//bin/miniconda3/envs/abricate/db/ --arg_abricate_db bacmet2 +nextflow run nf-core/funcscan -r -profile docker --input samplesheet.csv --outdir --run_arg_screening --arg_abricate_db /home//bin/miniconda3/envs/abricate/db/ --arg_abricate_db_id bacmet2 ``` ### AMRFinderPlus @@ -253,7 +253,7 @@ To obtain a local version of the database: :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### DeepARG @@ -277,13 +277,13 @@ Note that more recent database versions maybe available from the [ARGMiner servi You can then supply the path to resulting database directory with: ```bash ---arg_deeparg_data '/////' +--arg_deeparg_db '/////' ``` -Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_data_version` along +Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_db_version` along with the version number so hAMRonization will correctly display the database version in the summary report. :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### RGI @@ -296,11 +296,11 @@ RGI requires the database CARD which can be downloaded by nf-core/funcscan or su You can then supply the path to resulting database directory with: ```bash ---arg_rgi_database '////' +--arg_rgi_db '////' ``` :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### antiSMASH @@ -318,14 +318,14 @@ To supply the database directories to the pipeline: 3. You can then supply the paths to the resulting databases and the whole installation directory with: ```bash ---bgc_antismash_databases '/////' ---bgc_antismash_installationdirectory '////

    /' +--bgc_antismash_db '/////' +--bgc_antismash_installdir '/////' ``` Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: :::info @@ -334,9 +334,9 @@ If installing with conda, the installation directory will be `lib/python3.10/sit ### DeepBGC -DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_databases` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. +DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. -Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_database ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: +Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_db ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: ```console deepbgc_db/ diff --git a/nextflow.config b/nextflow.config index f0280813..7e9ab585 100644 --- a/nextflow.config +++ b/nextflow.config @@ -38,9 +38,9 @@ params { run_taxa_classification = false taxa_classification_tool = 'mmseqs2' - taxa_classification_mmseqs_databases_localpath = null - taxa_classification_mmseqs_databases_id = 'Kalamari' - taxa_classification_mmseqs_databases_savetmp = false + taxa_classification_mmseqs_db = null + taxa_classification_mmseqs_db_id = 'Kalamari' + taxa_classification_mmseqs_db_savetmp = false taxa_classification_mmseqs_taxonomy_savetmp = false taxa_classification_mmseqs_taxonomy_searchtype = 2 @@ -101,7 +101,7 @@ params { annotation_prokka_retaincontigheaders = false // Database downloading options - save_databases = false + save_db = false // AMP options run_amp_screening = false @@ -152,7 +152,7 @@ params { arg_fargene_orffinder = false arg_skip_rgi = false - arg_rgi_database = null + arg_rgi_db = null arg_rgi_savejson = false arg_rgi_savetmpfiles = false arg_rgi_alignmenttool = 'BLAST' @@ -171,8 +171,8 @@ params { arg_amrfinderplus_name = false arg_skip_deeparg = false - arg_deeparg_data = null - arg_deeparg_data_version = 2 // Make sure to update on module version bump! + arg_deeparg_db = null + arg_deeparg_db_version = 2 // Make sure to update on module version bump! arg_deeparg_model = 'LS' arg_deeparg_minprob = 0.8 arg_deeparg_alignmentidentity = 50 @@ -181,8 +181,8 @@ params { arg_deeparg_numalignmentsperentry = 1000 arg_skip_abricate = false - arg_abricate_db = 'ncbi' - arg_abricate_localdbdir = null + arg_abricate_db_id = 'ncbi' + arg_abricate_db = null arg_abricate_minid = 80 arg_abricate_mincov = 80 @@ -195,8 +195,8 @@ params { bgc_savefilteredcontigs = false bgc_skip_antismash = false - bgc_antismash_databases = null - bgc_antismash_installationdirectory = null + bgc_antismash_db = null + bgc_antismash_installdir = null bgc_antismash_cbgeneral = false bgc_antismash_cbknownclusters = false bgc_antismash_cbsubclusters = false @@ -207,7 +207,7 @@ params { bgc_antismash_taxon = 'bacteria' bgc_skip_deepbgc = false - bgc_deepbgc_database = null + bgc_deepbgc_db = null bgc_deepbgc_score = 0.5 bgc_deepbgc_prodigalsinglemode = false bgc_deepbgc_mergemaxproteingap = 0 diff --git a/nextflow_schema.json b/nextflow_schema.json index 2d7c24c6..37f15954 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -96,12 +96,12 @@ "description": "These parameters influence the database to be used in classifying the taxonomy.", "default": "", "properties": { - "taxa_classification_mmseqs_databases_localpath": { + "taxa_classification_mmseqs_db": { "description": "Specify a path to MMseqs2-formatted database.", "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", "fa_icon": "fas fa-database" }, - "taxa_classification_mmseqs_databases_id": { + "taxa_classification_mmseqs_db_id": { "type": "string", "default": "Kalamari", "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases ", @@ -515,11 +515,11 @@ "description": "Generic options for database downloading", "default": "", "properties": { - "save_databases": { + "save_db": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify whether to save pipeline-downloaded databases in your results directory.", - "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_databases` will save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, Bakta, CARD (for RGI), DeepARG, DeepBGC, and DRAMP (for AMPcombi2).\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" + "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_db` will save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, Bakta, CARD (for RGI), DeepARG, DeepBGC, and DRAMP (for AMPcombi2).\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" } }, "fa_icon": "fas fa-database" @@ -837,13 +837,13 @@ "description": "Skip DeepARG during the ARG screening.", "fa_icon": "fas fa-ban" }, - "arg_deeparg_data": { + "arg_deeparg_db": { "type": "string", "fa_icon": "fas fa-database", "description": "Specify the path to the DeepARG database.", "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." }, - "arg_deeparg_data_version": { + "arg_deeparg_db_version": { "type": "integer", "default": 2, "description": "Specify the numeric version number of a user supplied DeepaRG database.", @@ -962,7 +962,7 @@ "description": "Skip RGI during the ARG screening.", "fa_icon": "fas fa-ban" }, - "arg_rgi_database": { + "arg_rgi_db": { "type": "string", "description": "Path to user-defined local CARD database.", "fa_icon": "fas fa-database", @@ -1101,17 +1101,17 @@ "description": "Skip antiSMASH during the BGC screening.", "fa_icon": "fas fa-ban" }, - "bgc_antismash_databases": { + "bgc_antismash_db": { "type": "string", "description": "Path to user-defined local antiSMASH database.", "fa_icon": "fas fa-database", - "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." + "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." }, - "bgc_antismash_installationdirectory": { + "bgc_antismash_installdir": { "type": "string", "description": "Path to user-defined local antiSMASH directory. Only required when running with docker/singularity.", "fa_icon": "far fa-folder-open", - "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." + "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." }, "bgc_antismash_contigminlength": { "type": "integer", @@ -1180,7 +1180,7 @@ "fa_icon": "fas fa-ban", "description": "Skip DeepBGC during the BGC screening." }, - "bgc_deepbgc_database": { + "bgc_deepbgc_db": { "type": "string", "fa_icon": "fas fa-database", "description": "Path to local DeepBGC database folder." diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 50a44fdf..3bc3c7df 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -85,21 +85,21 @@ workflow ARG { // RGI run if ( !params.arg_skip_rgi ) { - if ( !params.arg_rgi_database ) { + if ( !params.arg_rgi_db ) { // Download and untar CARD UNTAR_CARD ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true) ] ) ch_versions = ch_versions.mix( UNTAR_CARD.out.versions ) - rgi_database = UNTAR_CARD.out.untar.map{ it[1] } + rgi_db = UNTAR_CARD.out.untar.map{ it[1] } } else { // Use user-supplied database - rgi_database = params.arg_rgi_database + rgi_db = params.arg_rgi_db } - RGI_CARDANNOTATION ( rgi_database ) + RGI_CARDANNOTATION ( rgi_db ) ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) RGI_MAIN ( fastas, RGI_CARDANNOTATION.out.db, [] ) @@ -112,11 +112,11 @@ workflow ARG { } // DeepARG prepare download - if ( !params.arg_skip_deeparg && params.arg_deeparg_data ) { + if ( !params.arg_skip_deeparg && params.arg_deeparg_db ) { ch_deeparg_db = Channel - .fromPath( params.arg_deeparg_data ) + .fromPath( params.arg_deeparg_db ) .first() - } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_data ) { + } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_db ) { DEEPARG_DOWNLOADDATA( ) ch_versions = ch_versions.mix( DEEPARG_DOWNLOADDATA.out.versions ) ch_deeparg_db = DEEPARG_DOWNLOADDATA.out.db @@ -142,14 +142,14 @@ workflow ARG { // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_data_version ) + HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.json ) } // ABRicate run if ( !params.arg_skip_abricate ) { - abricate_dbdir = params.arg_abricate_localdbdir ? file(params.arg_abricate_localdbdir, checkIfExists: true) : [] + abricate_dbdir = params.arg_abricate_db ? file(params.arg_abricate_db, checkIfExists: true) : [] ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index ec6e8af3..61be2d40 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -36,14 +36,14 @@ workflow BGC { if ( !params.bgc_skip_antismash ) { // Check whether user supplies database and/or antismash directory. If not, obtain them via the module antismashlite/antismashlitedownloaddatabases. // Important for future maintenance: For CI tests, only the "else" option below is used. Both options should be tested locally whenever the antiSMASH module gets updated. - if ( params.bgc_antismash_databases && params.bgc_antismash_installationdirectory ) { + if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { ch_antismash_databases = Channel .fromPath( params.bgc_antismash_databases ) .first() ch_antismash_directory = Channel - .fromPath( params.bgc_antismash_installationdirectory ) + .fromPath( params.bgc_antismash_installdir ) .first() } else { @@ -95,10 +95,10 @@ workflow BGC { // DEEPBGC if ( !params.bgc_skip_deepbgc ) { - if ( params.bgc_deepbgc_database ) { + if ( params.bgc_deepbgc_db ) { ch_deepbgc_database = Channel - .fromPath( params.bgc_deepbgc_database ) + .fromPath( params.bgc_deepbgc_db ) .first() } else { DEEPBGC_DOWNLOAD() diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index 253ea704..d76e1dff 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -22,12 +22,12 @@ workflow TAXA_CLASS { // Download the ref db if not supplied by user // MMSEQS_DATABASE - if ( params.taxa_classification_mmseqs_databases_localpath != null ) { + if ( params.taxa_classification_mmseqs_db != null ) { ch_mmseqs_db = Channel - .fromPath( params.taxa_classification_mmseqs_databases_localpath ) + .fromPath( params.taxa_classification_mmseqs_db ) .first() } else { - MMSEQS_DATABASES ( params.taxa_classification_mmseqs_databases_id ) + MMSEQS_DATABASES ( params.taxa_classification_mmseqs_db_id ) ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 6c82c27d..e0ec5ef1 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -141,18 +141,18 @@ workflow PIPELINE_COMPLETION { def validateInputParameters() { // Validate antiSMASH inputs // 1. Make sure that either both or none of the antiSMASH directories are supplied - if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") + if ( ( params.run_bgc_screening && !params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_dir && !params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") // 2. If both are supplied: Exit if we have a name collision error - else if ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) { - antismash_database_dir = new File(params.bgc_antismash_databases) - antismash_install_dir = new File(params.bgc_antismash_installationdirectory) + else if ( params.run_bgc_screening && params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash ) { + antismash_database_dir = new File(params.bgc_antismash_db) + antismash_install_dir = new File(params.bgc_antismash_installdir) if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory: "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") } // 3. Give warning if not using container system assuming conda - if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } + if ( params.run_bgc_screening && ( !params.bgc_antismash_db || !params.bgc_antismash_installdir ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } } diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 49bfde9b..857d7f2a 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -255,47 +255,47 @@ nextflow_pipeline { // antiSMASH { assert snapshot( - file("$outputDir/bgc/antismash/ERZ1664501/ERZ1664501.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664503/ERZ1664503.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664504/ERZ1664504.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664505/ERZ1664505.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664506/ERZ1664506.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664507/ERZ1664507.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664508/ERZ1664508.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664509/ERZ1664509.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664510/ERZ1664510.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664511/ERZ1664511.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664515/ERZ1664515.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664516/ERZ1664516.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664517/ERZ1664517.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664518/ERZ1664518.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664520/ERZ1664520.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664521/ERZ1664521.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664523/ERZ1664523.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664524/ERZ1664524.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/ERZ1664528/ERZ1664528.gbk").text.contains("##antiSMASH-Data-START##") + path("$outputDir/bgc/antismash/ERZ1664501/ERZ1664501.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664503/ERZ1664503.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664504/ERZ1664504.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664505/ERZ1664505.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664506/ERZ1664506.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664507/ERZ1664507.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664508/ERZ1664508.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664509/ERZ1664509.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664510/ERZ1664510.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664511/ERZ1664511.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664515/ERZ1664515.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664516/ERZ1664516.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664517/ERZ1664517.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664518/ERZ1664518.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664520/ERZ1664520.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664521/ERZ1664521.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664523/ERZ1664523.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664524/ERZ1664524.gbk").text.contains("##antiSMASH-Data-START##"), + path("$outputDir/bgc/antismash/ERZ1664528/ERZ1664528.gbk").text.contains("##antiSMASH-Data-START##") ).match("antismash") }, // GECCO { assert snapshot( - file("$outputDir/bgc/gecco/ERZ1664504/ERZ1664504.220-NODE-220-length-4587-cov-2.552957_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664504/ERZ1664504.48-NODE-48-length-9582-cov-5.239425_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664506/ERZ1664506.42-NODE-42-length-11967-cov-6.006380_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664508/ERZ1664508.3061-NODE-3061-length-1263-cov-3.647351_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664510/ERZ1664510.123-NODE-123-length-8863-cov-8.649410_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664510/ERZ1664510.210-NODE-210-length-5173-cov-7.860688_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664511/ERZ1664511.16-NODE-16-length-49668-cov-9.810473_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664515/ERZ1664515.9-NODE-9-length-49063-cov-10.926196_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664516/ERZ1664516.158-NODE-158-length-6232-cov-9.863850_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664517/ERZ1664517.38-NODE-38-length-19981-cov-8.613771_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664518/ERZ1664518.217-NODE-217-length-4457-cov-6.415947_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664521/ERZ1664521.1871-NODE-1871-length-1473-cov-1.858251_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664521/ERZ1664521.895-NODE-895-length-1964-cov-2.221058_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664523/ERZ1664523.16-NODE-16-length-15072-cov-6.654591_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664524/ERZ1664524.1150-NODE-1150-length-2386-cov-3.450879_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664524/ERZ1664524.54-NODE-54-length-9607-cov-5.345582_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664528/ERZ1664528.138-NODE-138-length-5805-cov-4.599304_cluster_1.gbk"), - file("$outputDir/bgc/gecco/ERZ1664528/ERZ1664528.1641-NODE-1641-length-2049-cov-4.697091_cluster_1.gbk") + path("$outputDir/bgc/gecco/ERZ1664504/ERZ1664504.220-NODE-220-length-4587-cov-2.552957_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664504/ERZ1664504.48-NODE-48-length-9582-cov-5.239425_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664506/ERZ1664506.42-NODE-42-length-11967-cov-6.006380_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664508/ERZ1664508.3061-NODE-3061-length-1263-cov-3.647351_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664510/ERZ1664510.123-NODE-123-length-8863-cov-8.649410_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664510/ERZ1664510.210-NODE-210-length-5173-cov-7.860688_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664511/ERZ1664511.16-NODE-16-length-49668-cov-9.810473_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664515/ERZ1664515.9-NODE-9-length-49063-cov-10.926196_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664516/ERZ1664516.158-NODE-158-length-6232-cov-9.863850_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664517/ERZ1664517.38-NODE-38-length-19981-cov-8.613771_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664518/ERZ1664518.217-NODE-217-length-4457-cov-6.415947_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664521/ERZ1664521.1871-NODE-1871-length-1473-cov-1.858251_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664521/ERZ1664521.895-NODE-895-length-1964-cov-2.221058_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664523/ERZ1664523.16-NODE-16-length-15072-cov-6.654591_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664524/ERZ1664524.1150-NODE-1150-length-2386-cov-3.450879_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664524/ERZ1664524.54-NODE-54-length-9607-cov-5.345582_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664528/ERZ1664528.138-NODE-138-length-5805-cov-4.599304_cluster_1.gbk"), + path("$outputDir/bgc/gecco/ERZ1664528/ERZ1664528.1641-NODE-1641-length-2049-cov-4.697091_cluster_1.gbk") ).match("gecco") }, // comBGC From b19f7e2ddba86769ce9c6fa7f14d55616500cf28 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 1 Jul 2024 17:06:18 +0200 Subject: [PATCH 222/341] Fix database params --- CHANGELOG.md | 2 +- conf/modules.config | 2 +- nextflow.config | 2 +- nextflow_schema.json | 10 +++++----- .../local/utils_nfcore_funcscan_pipeline/main.nf | 2 +- 5 files changed, 9 insertions(+), 9 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index c8c95329..3202c20a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) -- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level; skip hmmmsearch by default to not crash pipeline if user provides no HMM files. (by @jfy133, @jasmezz) +- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level; skip hmmmsearch by default to not crash pipeline if user provides no HMM files; update database parameters. (by @jfy133, @jasmezz) ### `Fixed` diff --git a/conf/modules.config b/conf/modules.config index 156dbac4..84895f47 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -41,7 +41,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.taxa_classification_mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , + params.taxa_classification_mmseqs_db_savetmp ? "" : "--remove-tmp-files" , ].join(' ').trim() } diff --git a/nextflow.config b/nextflow.config index 7e9ab585..5e362984 100644 --- a/nextflow.config +++ b/nextflow.config @@ -182,7 +182,7 @@ params { arg_skip_abricate = false arg_abricate_db_id = 'ncbi' - arg_abricate_db = null + arg_abricate_db = null arg_abricate_minid = 80 arg_abricate_mincov = 80 diff --git a/nextflow_schema.json b/nextflow_schema.json index 37f15954..b604af64 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -108,7 +108,7 @@ "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" }, - "taxa_classification_mmseqs_databases_savetmp": { + "taxa_classification_mmseqs_db_savetmp": { "type": "boolean", "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases: `--remove-tmp-files`", "description": "Specify whether the temporary files should be saved.", @@ -1036,18 +1036,18 @@ "fa_icon": "fas fa-ban", "description": "Skip ABRicate during the ARG screening." }, - "arg_abricate_db": { + "arg_abricate_db_id": { "type": "string", "default": "ncbi", "fa_icon": "fas fa-database", "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if `--arg_abricate_localdbdir` provided.", - "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" + "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_db`.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" }, - "arg_abricate_localdbdir": { + "arg_abricate_db": { "type": "string", "description": "Path to user-defined local ABRicate database directory for using custom databases.", "fa_icon": "far fa-folder-open", - "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with `--arg_abricate_db`.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" + "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with `--arg_abricate_db_id`.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" }, "arg_abricate_minid": { "type": "integer", diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index e0ec5ef1..602429e8 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -141,7 +141,7 @@ workflow PIPELINE_COMPLETION { def validateInputParameters() { // Validate antiSMASH inputs // 1. Make sure that either both or none of the antiSMASH directories are supplied - if ( ( params.run_bgc_screening && !params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_dir && !params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") + if ( ( params.run_bgc_screening && !params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_db && !params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") // 2. If both are supplied: Exit if we have a name collision error else if ( params.run_bgc_screening && params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash ) { From fc2265464822ead114a300d163210a9a3fe6c2d2 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 2 Jul 2024 15:15:00 +0200 Subject: [PATCH 223/341] Fix full test --- tests/test_full.nf.test | 78 ++++++++++++++++++++--------------------- 1 file changed, 39 insertions(+), 39 deletions(-) diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 857d7f2a..d82f9983 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -27,7 +27,7 @@ nextflow_pipeline { path("$outputDir/amp/ampir/ERZ1664501/ERZ1664501.ampir.tsv"), path("$outputDir/amp/ampir/ERZ1664503/ERZ1664503.ampir.tsv"), path("$outputDir/amp/ampir/ERZ1664504/ERZ1664504.ampir.tsv"), - path("$outputDir/amp/ampir/ERZ1664504/ERZ1664505.ampir.tsv"), + path("$outputDir/amp/ampir/ERZ1664505/ERZ1664505.ampir.tsv"), path("$outputDir/amp/ampir/ERZ1664506/ERZ1664506.ampir.tsv"), path("$outputDir/amp/ampir/ERZ1664507/ERZ1664507.ampir.tsv"), path("$outputDir/amp/ampir/ERZ1664508/ERZ1664508.ampir.tsv"), @@ -65,25 +65,25 @@ nextflow_pipeline { ).match("ampir") }, // HMMsearch - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664501/ERZ1664501.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664503/ERZ1664503.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664504/ERZ1664504.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664506/ERZ1664506.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664507/ERZ1664507.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664508/ERZ1664508.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664509/ERZ1664509.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664510/ERZ1664510.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664511/ERZ1664511.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664515/ERZ1664515.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664516/ERZ1664516.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664517/ERZ1664517.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664518/ERZ1664518.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664520/ERZ1664520.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664521/ERZ1664521.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664523/ERZ1664523.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664523/ERZ1664523.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664524/ERZ1664524.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664528/ERZ1664528.hmmer_hmmsearch_mybacteriocin.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664501/ERZ1664501_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664503/ERZ1664503_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664504/ERZ1664504_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664506/ERZ1664506_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664507/ERZ1664507_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664508/ERZ1664508_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664509/ERZ1664509_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664510/ERZ1664510_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664511/ERZ1664511_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664515/ERZ1664515_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664516/ERZ1664516_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664517/ERZ1664517_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664518/ERZ1664518_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664520/ERZ1664520_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664521/ERZ1664521_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664523/ERZ1664523_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664523/ERZ1664523_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664524/ERZ1664524_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/ERZ1664528/ERZ1664528_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, // Macrel { assert snapshot( @@ -158,25 +158,25 @@ nextflow_pipeline { // ABRicate { assert snapshot( - path("$outputDir/arg/deeparg/ERZ1664501/ERZ1664501.txt"), - path("$outputDir/arg/deeparg/ERZ1664503/ERZ1664503.txt"), - path("$outputDir/arg/deeparg/ERZ1664504/ERZ1664504.txt"), - path("$outputDir/arg/deeparg/ERZ1664505/ERZ1664505.txt"), - path("$outputDir/arg/deeparg/ERZ1664506/ERZ1664506.txt"), - path("$outputDir/arg/deeparg/ERZ1664507/ERZ1664507.txt"), - path("$outputDir/arg/deeparg/ERZ1664508/ERZ1664508.txt"), - path("$outputDir/arg/deeparg/ERZ1664509/ERZ1664509.txt"), - path("$outputDir/arg/deeparg/ERZ1664510/ERZ1664510.txt"), - path("$outputDir/arg/deeparg/ERZ1664511/ERZ1664511.txt"), - path("$outputDir/arg/deeparg/ERZ1664515/ERZ1664515.txt"), - path("$outputDir/arg/deeparg/ERZ1664516/ERZ1664516.txt"), - path("$outputDir/arg/deeparg/ERZ1664517/ERZ1664517.txt"), - path("$outputDir/arg/deeparg/ERZ1664518/ERZ1664518.txt"), - path("$outputDir/arg/deeparg/ERZ1664520/ERZ1664520.txt"), - path("$outputDir/arg/deeparg/ERZ1664521/ERZ1664521.txt"), - path("$outputDir/arg/deeparg/ERZ1664523/ERZ1664523.txt"), - path("$outputDir/arg/deeparg/ERZ1664524/ERZ1664524.txt"), - path("$outputDir/arg/deeparg/ERZ1664528/ERZ1664528.txt") + path("$outputDir/arg/abricate/ERZ1664501/ERZ1664501.txt"), + path("$outputDir/arg/abricate/ERZ1664503/ERZ1664503.txt"), + path("$outputDir/arg/abricate/ERZ1664504/ERZ1664504.txt"), + path("$outputDir/arg/abricate/ERZ1664505/ERZ1664505.txt"), + path("$outputDir/arg/abricate/ERZ1664506/ERZ1664506.txt"), + path("$outputDir/arg/abricate/ERZ1664507/ERZ1664507.txt"), + path("$outputDir/arg/abricate/ERZ1664508/ERZ1664508.txt"), + path("$outputDir/arg/abricate/ERZ1664509/ERZ1664509.txt"), + path("$outputDir/arg/abricate/ERZ1664510/ERZ1664510.txt"), + path("$outputDir/arg/abricate/ERZ1664511/ERZ1664511.txt"), + path("$outputDir/arg/abricate/ERZ1664515/ERZ1664515.txt"), + path("$outputDir/arg/abricate/ERZ1664516/ERZ1664516.txt"), + path("$outputDir/arg/abricate/ERZ1664517/ERZ1664517.txt"), + path("$outputDir/arg/abricate/ERZ1664518/ERZ1664518.txt"), + path("$outputDir/arg/abricate/ERZ1664520/ERZ1664520.txt"), + path("$outputDir/arg/abricate/ERZ1664521/ERZ1664521.txt"), + path("$outputDir/arg/abricate/ERZ1664523/ERZ1664523.txt"), + path("$outputDir/arg/abricate/ERZ1664524/ERZ1664524.txt"), + path("$outputDir/arg/abricate/ERZ1664528/ERZ1664528.txt") ).match("abricate") }, // AMRFinderPlus From ab0a22dc80adb42ff08f96254335a948b774e804 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 2 Jul 2024 15:16:40 +0200 Subject: [PATCH 224/341] Fix linting --- tests/test_taxonomy_prokka.nf.test | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index 13b6e4a9..d916246e 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -20,7 +20,7 @@ nextflow_pipeline { { assert workflow.success }, { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, - + { assert snapshot( path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), From 4f756aa5eb28b3de9201e758d6944ce9abf20ce1 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 3 Jul 2024 09:45:23 +0200 Subject: [PATCH 225/341] Finish full test --- tests/test_full.nf.test | 2 +- tests/test_full.nf.test.snap | 282 +++++++++++++++++++++++++++++++++++ 2 files changed, 283 insertions(+), 1 deletion(-) create mode 100644 tests/test_full.nf.test.snap diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index d82f9983..3e64cf07 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -109,7 +109,7 @@ nextflow_pipeline { ).match("macrel") }, // AMPcombi - { assert new File("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("ERZ1664515.11560-NODE-11560-length-551-cov-1.403226_2") }, + { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("ERZ1664515.11560-NODE-11560-length-551-cov-1.403226_2") }, // ARG workflow diff --git a/tests/test_full.nf.test.snap b/tests/test_full.nf.test.snap new file mode 100644 index 00000000..c5293877 --- /dev/null +++ b/tests/test_full.nf.test.snap @@ -0,0 +1,282 @@ +{ + "antismash": { + "content": [ + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-02T20:18:53.947865807" + }, + "abricate": { + "content": [ + "ERZ1664501.txt:md5,1ace32d2d44194d635db31daa89a6fae", + "ERZ1664503.txt:md5,da890e2cef1b1a34ec035f6198f0a60b", + "ERZ1664504.txt:md5,3db1864a6efe5321379e89dcee34d505", + "ERZ1664505.txt:md5,317354f6091bad44ab5852399d48eb4a", + "ERZ1664506.txt:md5,8fcc568d6a15d1c3ac889169ce884093", + "ERZ1664507.txt:md5,0be8f76b35aca900f8f7fa6d2e7fc1f9", + "ERZ1664508.txt:md5,357da5e192d9a17b501446e181f41942", + "ERZ1664509.txt:md5,c14f4aef2c96e8c4f6688af35fe07a2c", + "ERZ1664510.txt:md5,0d88060e28b267a308271a2a2af38b12", + "ERZ1664511.txt:md5,46adf11d5d3952e3709ba05ec76b5e8a", + "ERZ1664515.txt:md5,4b7a0db47ac6e9baf723e6b2ef31bfc4", + "ERZ1664516.txt:md5,1ccfd94077fe329f7b30351aa846b327", + "ERZ1664517.txt:md5,8137ab84373a5300c9626a9459a2c935", + "ERZ1664518.txt:md5,db514f4bef8de0d4799f478e1807adc6", + "ERZ1664520.txt:md5,a3afa2368c941cdb0c4abd8efa855f0e", + "ERZ1664521.txt:md5,2849a78188c4793d4608ba1775da1d58", + "ERZ1664523.txt:md5,507e1710e7220965010ad8375b4c434a", + "ERZ1664524.txt:md5,b7d380fe3fbcb0fe2ac23823cb6b35e8", + "ERZ1664528.txt:md5,64aff1aaaab8b3d009edd40527446c08" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-02T20:18:29.527514564" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-02T20:18:41.345458618" + }, + "gecco": { + "content": [ + "ERZ1664504.220-NODE-220-length-4587-cov-2.552957_cluster_1.gbk:md5,30e9550dbf9ebcf217b813ff98738b95", + "ERZ1664504.48-NODE-48-length-9582-cov-5.239425_cluster_1.gbk:md5,ab300a2641b618537053d0cb18ae8c66", + "ERZ1664506.42-NODE-42-length-11967-cov-6.006380_cluster_1.gbk:md5,9c24ba6227a3f27862fe8178517b1c96", + "ERZ1664508.3061-NODE-3061-length-1263-cov-3.647351_cluster_1.gbk:md5,ed226e403884fb40b67d5b0ab04e9068", + "ERZ1664510.123-NODE-123-length-8863-cov-8.649410_cluster_1.gbk:md5,419dbb90a99824424d860b7bbc49f8ea", + "ERZ1664510.210-NODE-210-length-5173-cov-7.860688_cluster_1.gbk:md5,79fde05f0b2480c1c7d4748294078786", + "ERZ1664511.16-NODE-16-length-49668-cov-9.810473_cluster_1.gbk:md5,9598919b66b52d29deed5b116b0d6fb0", + "ERZ1664515.9-NODE-9-length-49063-cov-10.926196_cluster_1.gbk:md5,04b265636bd830f1c758cdd9db8721e7", + "ERZ1664516.158-NODE-158-length-6232-cov-9.863850_cluster_1.gbk:md5,655c7073a68f9326e6347b671269e2e8", + "ERZ1664517.38-NODE-38-length-19981-cov-8.613771_cluster_1.gbk:md5,c9f6ae75f36da46e62d1a4321e4f9022", + "ERZ1664518.217-NODE-217-length-4457-cov-6.415947_cluster_1.gbk:md5,2d28fc5a7c7aa9856024bf8ad92dbd12", + "ERZ1664521.1871-NODE-1871-length-1473-cov-1.858251_cluster_1.gbk:md5,8a07ee457233788a91a8221ac9089cb9", + "ERZ1664521.895-NODE-895-length-1964-cov-2.221058_cluster_1.gbk:md5,59a50a36effffb3f8671236b213ebeda", + "ERZ1664523.16-NODE-16-length-15072-cov-6.654591_cluster_1.gbk:md5,ed9119fb14ffe2dafc2b52163d3e9419", + "ERZ1664524.1150-NODE-1150-length-2386-cov-3.450879_cluster_1.gbk:md5,d08f5ce41f640354e4a687376273e50c", + "ERZ1664524.54-NODE-54-length-9607-cov-5.345582_cluster_1.gbk:md5,129ee567167d39b0b4528edb77d0e21f", + "ERZ1664528.138-NODE-138-length-5805-cov-4.599304_cluster_1.gbk:md5,4eb318f8a2515c5813bd577123c29298", + "ERZ1664528.1641-NODE-1641-length-2049-cov-4.697091_cluster_1.gbk:md5,647f17c32a6edc845d1bbb51e034fe99" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-02T20:18:58.06480214" + }, + "rgi": { + "content": [ + "ERZ1664501.txt:md5,631580295a01dfa9942a84ec6daddb7e", + "ERZ1664503.txt:md5,19b414d2f84d99e7da99558f13ddc3e5", + "ERZ1664504.txt:md5,35cfd6af482966669d98a65b56331a3d", + "ERZ1664505.txt:md5,d9f983090909140617bc784635220c4b", + "ERZ1664506.txt:md5,7a52f37f5672b06b05741ee058391f8f", + "ERZ1664507.txt:md5,721b11a0d9a16cbcbfd9004478b00600", + "ERZ1664508.txt:md5,b216d24eb67e17b00176fd0e9fddee2d", + "ERZ1664509.txt:md5,a83a12f5eee2817adde168ceea2918c5", + "ERZ1664510.txt:md5,648ff158c4eb26a5ea32d784f035919e", + "ERZ1664511.txt:md5,9bae24f90a3ec78bf949a98fdf22a497", + "ERZ1664515.txt:md5,2d0d0b2f048fa6c28840b1b6a2c9454d", + "ERZ1664516.txt:md5,eb69d148d8dad471c8d9a36dd915f4a4", + "ERZ1664517.txt:md5,79b0f80950eb5f0f51542b394a77a173", + "ERZ1664518.txt:md5,887de51b7632b0c635b0fe6deda75266", + "ERZ1664520.txt:md5,3caf2e1b0afcbfb73522bfa1cee1d06e", + "ERZ1664521.txt:md5,19334a653a98bbced73f1f2ec92e4eb8", + "ERZ1664523.txt:md5,0e47ce5c41d4d0d39d270a18ce62773a", + "ERZ1664524.txt:md5,8ca49d7dee9c7de25910de130de93859", + "ERZ1664528.txt:md5,6a10752196f2f33bcee972d15d669803" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-02T20:18:37.337052941" + }, + "hamronization_summarize": { + "content": [ + "hamronization_combined_report.tsv:md5,82a55c4e9699bb7fb97d672742389813" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-05-29T12:51:43.19053393" + }, + "deeparg": { + "content": [ + "ERZ1664501.mapping.ARG:md5,a4641ca28291c73f4ce664af575a4811", + "ERZ1664503.mapping.ARG:md5,c217c176a55170cf7f342dd6b082bec6", + "ERZ1664504.mapping.ARG:md5,2f2a6297dc8752766f65f2b3e966158d", + "ERZ1664505.mapping.ARG:md5,be741b562796026b46f649c8fbe6e73d", + "ERZ1664506.mapping.ARG:md5,17122078c5b1821ea9d841eb1775e987", + "ERZ1664507.mapping.ARG:md5,6dbd85abafa0f892c4b557eb8f93b788", + "ERZ1664508.mapping.ARG:md5,9a824269207740c926eb7d1ade69cd89", + "ERZ1664509.mapping.ARG:md5,fa8ffd39d8405bd167bb1676b5a29db7", + "ERZ1664510.mapping.ARG:md5,16f2e41c2378645dbbdf9867f9000acf", + "ERZ1664511.mapping.ARG:md5,7f2bd09ed161162a82c3c10c06bf1ee8", + "ERZ1664515.mapping.ARG:md5,a4bb295a414b9a26c4e2d032bb25624f", + "ERZ1664516.mapping.ARG:md5,e3ec14da3e206782e1151593d801015d", + "ERZ1664517.mapping.ARG:md5,9f22fec9df39231f0a52865ca9245451", + "ERZ1664518.mapping.ARG:md5,821fd592c54795e2666277e3a2c84169", + 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17 00:00:00 2001 From: jasmezz Date: Wed, 3 Jul 2024 10:10:00 +0200 Subject: [PATCH 226/341] Add all changes mentioned in changelog --- CHANGELOG.md | 1 + conf/modules.config | 26 +- docs/output.md | 4 +- docs/usage.md | 46 +- nextflow.config | 30 +- nextflow_schema.json | 478 +++++++++--------- subworkflows/local/amp.nf | 4 +- subworkflows/local/annotation.nf | 4 +- subworkflows/local/arg.nf | 18 +- subworkflows/local/bgc.nf | 10 +- subworkflows/local/taxa_class.nf | 6 +- .../utils_nfcore_funcscan_pipeline/main.nf | 16 +- workflows/check_contig_lengths.py | 21 + workflows/funcscan.nf | 4 +- 14 files changed, 343 insertions(+), 325 deletions(-) create mode 100644 workflows/check_contig_lengths.py diff --git a/CHANGELOG.md b/CHANGELOG.md index 92d76abf..60002616 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,6 +28,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) +- [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated all "database" parameters, updated docs. (by @jasmezz) ### `Dependencies` diff --git a/conf/modules.config b/conf/modules.config index d450b430..84895f47 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -37,11 +37,11 @@ process { publishDir = [ path: { "${params.outdir}/databases/mmseqs/" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - params.taxa_classification_mmseqs_databases_savetmp ? "" : "--remove-tmp-files" , + params.taxa_classification_mmseqs_db_savetmp ? "" : "--remove-tmp-files" , ].join(' ').trim() } @@ -49,7 +49,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/mmseqs/mmseqs_createdb/" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -58,7 +58,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/mmseqs/mmseqs_taxonomy/" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -124,7 +124,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/bakta" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ @@ -203,7 +203,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ext.args = [ - "--db ${params.arg_abricate_db}", + "--db ${params.arg_abricate_db_id}", "--minid ${params.arg_abricate_minid}", "--mincov ${params.arg_abricate_mincov}" ].join(' ').trim() @@ -213,7 +213,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/amrfinderplus" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -239,7 +239,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/deeparg" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -301,7 +301,7 @@ process { [ path: { "${params.outdir}/databases/rgi" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ] @@ -313,7 +313,7 @@ process { [ path: { "${params.outdir}/databases/rgi" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] ] @@ -423,7 +423,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/antismash" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -432,7 +432,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/deepbgc" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } @@ -646,7 +646,7 @@ process { publishDir = [ path: { "${params.outdir}/databases/dramp" }, mode: params.publish_dir_mode, - enabled: params.save_databases, + enabled: params.save_db, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } diff --git a/docs/output.md b/docs/output.md index 084b90d3..a7384994 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,9 +8,9 @@ The output of nf-core/funcscan provides reports for each of the functional group - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) -As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `--taxa_classification_mmseqs_databases_savetmp` and `--taxa_classification_mmseqs_taxonomy_savetmp` flags are set. +As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `--taxa_classification_mmseqs_db_savetmp` and `--taxa_classification_mmseqs_taxonomy_savetmp` flags are set. -Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [RGI](https://github.com/arpcard/rgi), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_databases` flag was set. +Similarly, all downloaded databases are saved (i.e. from [MMseqs2](https://github.com/soedinglab/MMseqs2), [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [RGI](https://github.com/arpcard/rgi), and/or [AMPcombi](https://github.com/Darcy220606/AMPcombi)) into the output directory `/databases/` if the `--save_db` flag was set. Furthermore, for reproducibility, versions of all software used in the run is presented in a [MultiQC](http://multiqc.info) report. diff --git a/docs/usage.md b/docs/usage.md index 69a5d7e6..f7c675b3 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -95,16 +95,16 @@ The implementation of some tools in the pipeline may have some particular behavi MMseqs2 is currently the only taxonomic classification tool used in the pipeline to assign a taxonomic lineage to the input contigs. The database used to assign the taxonomic lineage can either be: -- a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in ` mmseqs_databases_id`. +- a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in `--mmseqs_db_id`. ```bash - --taxa_classification_mmseqs_databases_localpath 'path/to/mmsesqs_custom_database/dir' + --taxa_classification_mmseqs_db 'path/to/mmsesqs_custom_database/dir' ``` - an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. ```bash - --taxa_classification_mmseqs_databases_id 'Kalamari' + --taxa_classification_mmseqs_db_id 'Kalamari' ``` ### antiSMASH @@ -123,7 +123,7 @@ Various tools of nf-core/funcscan use databases and reference files to operate. nf-core/funcscan offers the functionality to auto-download databases for you, and as these databases can be very large, and we suggest to store these files in a central place from where you can reuse them across pipeline runs. -If your infrastructure has internet access (particularly on compute nodes), we **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_databases`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. +If your infrastructure has internet access (particularly on compute nodes), we **highly recommend** allowing the pipeline to download these databases for you on a first run, saving these to your results directory with `--save_db`, then moving these to a different location (in case you wish to delete the results directory of this first run). An exception to this is HMM files where no auto-downloading functionality is possible. :::warning We generally do not recommend downloading the databases yourself, as this can often be non-trivial to do! @@ -135,7 +135,7 @@ As a reference, we will describe below where and how you can obtain databases an nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka. -To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). +To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). Once downloaded this must be untarred: @@ -146,11 +146,11 @@ tar xvzf db.tar.gz And then passed to the pipeline with: ```bash ---annotation_bakta_db_localpath ///db/ +--annotation_bakta_db ///db/ ``` :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### hmmsearch @@ -159,10 +159,10 @@ nf-core/funcscan allows screening of sequences for functional genes associated w This requires supplying a list of HMM files ending in `.hmm`, that have models for the particular molecule(s) or BGCs you are interested in. You can download these files from places such as [PFAM](https://www.ebi.ac.uk/interpro/download/Pfam/) for antimicrobial peptides (AMP), or the antiSMASH GitHub repository for [biosynthetic gene cluster](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/data) related HMMs, or create them yourself. -You should place all HMMs in a directory and supply them e.g. to AMP models: +You should place all HMMs in a directory, supply them to the AMP or BGC workflow and switch hmmsearch on like: ```bash ---amp_hmmsearch_models '////*.hmm' +--amp_run_hmmsearch --amp_hmmsearch_models '////*.hmm' ``` ### AMPcombi @@ -191,11 +191,11 @@ The default ABRicate installation comes with a series of 'default' databases: - VFDB (`vfdb`) - Ecoli_VF (`ecoli_vf`) -Each can be specified by using the nf-core/funcscan flag, for example for card: `--arg_abricate_db card`. +Each can be specified by using the nf-core/funcscan flag, for example for card: `--arg_abricate_db_id card`. ABRicate also allows you to download additional and/or use custom databases. For both of these, you will need to have your own local installation of ABRicate. -You then can download/add the custom database to the local installation's database directory, and supply this directory to the pipeline with the flag `--arg_abricate_localdbdir`, in combination with the name of the new database to `--arg_abricate_db `. +You then can download/add the custom database to the local installation's database directory, and supply this directory to the pipeline with the flag `--arg_abricate_db`, in combination with the name of the new database to `--arg_abricate_db_id `. For example, if you want to use the `bacmet2` database that does not come with the default installation, you could do: @@ -208,7 +208,7 @@ conda activate abricate abricate-get_db --db bacmet2 ## the logging will tell you where the database is downloaded to, e.g. /home//bin/miniconda3/envs/abricate/db/bacmet2/sequences ## Run nextflow -nextflow run nf-core/funcscan -r -profile docker --input samplesheet.csv --outdir --run_arg_screening --arg_abricate_localdbdir /home//bin/miniconda3/envs/abricate/db/ --arg_abricate_db bacmet2 +nextflow run nf-core/funcscan -r -profile docker --input samplesheet.csv --outdir --run_arg_screening --arg_abricate_db /home//bin/miniconda3/envs/abricate/db/ --arg_abricate_db_id bacmet2 ``` ### AMRFinderPlus @@ -253,7 +253,7 @@ To obtain a local version of the database: :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### DeepARG @@ -277,13 +277,13 @@ Note that more recent database versions maybe available from the [ARGMiner servi You can then supply the path to resulting database directory with: ```bash ---arg_deeparg_data '/////' +--arg_deeparg_db '/////' ``` -Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_data_version` along +Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_db_version` along with the version number so hAMRonization will correctly display the database version in the summary report. :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### RGI @@ -296,11 +296,11 @@ RGI requires the database CARD which can be downloaded by nf-core/funcscan or su You can then supply the path to resulting database directory with: ```bash ---arg_rgi_database '////' +--arg_rgi_db '////' ``` :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### antiSMASH @@ -318,14 +318,14 @@ To supply the database directories to the pipeline: 3. You can then supply the paths to the resulting databases and the whole installation directory with: ```bash ---bgc_antismash_databases '/////' ---bgc_antismash_installationdirectory '/////' +--bgc_antismash_db '/////' +--bgc_antismash_installdir '/////' ``` Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. :::info -The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: :::info @@ -334,9 +334,9 @@ If installing with conda, the installation directory will be `lib/python3.10/sit ### DeepBGC -DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_databases` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. +DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. -Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_database ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: +Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_db ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: ```console deepbgc_db/ diff --git a/nextflow.config b/nextflow.config index 6e102fa4..db38b934 100644 --- a/nextflow.config +++ b/nextflow.config @@ -38,9 +38,9 @@ params { run_taxa_classification = false taxa_classification_tool = 'mmseqs2' - taxa_classification_mmseqs_databases_localpath = null - taxa_classification_mmseqs_databases_id = 'Kalamari' - taxa_classification_mmseqs_databases_savetmp = false + taxa_classification_mmseqs_db = null + taxa_classification_mmseqs_db_id = 'Kalamari' + taxa_classification_mmseqs_db_savetmp = false taxa_classification_mmseqs_taxonomy_savetmp = false taxa_classification_mmseqs_taxonomy_searchtype = 2 @@ -65,7 +65,7 @@ params { annotation_pyrodigal_transtable = 11 annotation_pyrodigal_forcenonsd = false - annotation_bakta_db_localpath = null + annotation_bakta_db = null annotation_bakta_db_downloadtype = 'full' annotation_bakta_singlemode = false annotation_bakta_mincontiglen = 1 @@ -101,7 +101,7 @@ params { annotation_prokka_retaincontigheaders = false // Database downloading options - save_databases = false + save_db = false // AMP options run_amp_screening = false @@ -114,7 +114,7 @@ params { amp_ampir_model = 'precursor' amp_ampir_minlength = 10 - amp_skip_hmmsearch = false + amp_run_hmmsearch = false amp_hmmsearch_models = null amp_hmmsearch_savealignments = false amp_hmmsearch_savetargets = false @@ -152,7 +152,7 @@ params { arg_fargene_orffinder = false arg_skip_rgi = false - arg_rgi_database = null + arg_rgi_db = null arg_rgi_savejson = false arg_rgi_savetmpfiles = false arg_rgi_alignmenttool = 'BLAST' @@ -171,8 +171,8 @@ params { arg_amrfinderplus_name = false arg_skip_deeparg = false - arg_deeparg_data = null - arg_deeparg_data_version = 2 // Make sure to update on module version bump! + arg_deeparg_db = null + arg_deeparg_db_version = 2 // Make sure to update on module version bump! arg_deeparg_model = 'LS' arg_deeparg_minprob = 0.8 arg_deeparg_alignmentidentity = 50 @@ -181,8 +181,8 @@ params { arg_deeparg_numalignmentsperentry = 1000 arg_skip_abricate = false - arg_abricate_db = 'ncbi' - arg_abricate_localdbdir = null + arg_abricate_db_id = 'ncbi' + arg_abricate_db = null arg_abricate_minid = 80 arg_abricate_mincov = 80 @@ -195,8 +195,8 @@ params { bgc_savefilteredcontigs = false bgc_skip_antismash = false - bgc_antismash_databases = null - bgc_antismash_installationdirectory = null + bgc_antismash_db = null + bgc_antismash_installdir = null bgc_antismash_cbgeneral = false bgc_antismash_cbknownclusters = false bgc_antismash_cbsubclusters = false @@ -207,7 +207,7 @@ params { bgc_antismash_taxon = 'bacteria' bgc_skip_deepbgc = false - bgc_deepbgc_database = null + bgc_deepbgc_db = null bgc_deepbgc_score = 0.5 bgc_deepbgc_prodigalsinglemode = false bgc_deepbgc_mergemaxproteingap = 0 @@ -225,7 +225,7 @@ params { bgc_gecco_edgedistance = 0 bgc_gecco_mask = false - bgc_skip_hmmsearch = false + bgc_run_hmmsearch = false bgc_hmmsearch_models = null bgc_hmmsearch_savealignments = false bgc_hmmsearch_savetargets = false diff --git a/nextflow_schema.json b/nextflow_schema.json index b188e6a4..b604af64 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -19,19 +19,19 @@ "schema": "assets/schema_input.json", "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", - "description": "Path to comma-separated file containing information sample names and paths to corresponding FASTA files.", - "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing `sample name` and `path/to/your/contigs.fasta`. Use this parameter to specify its location. It has to be a comma-separated file with 2 columns, and a header row (`sample, fasta`). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", + "description": "Path to comma-separated file containing sample names and paths to corresponding FASTA files.", + "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing `sample name` and `path/to/your/contigs.fasta`. Use this parameter to specify its location. It has to be a comma-separated file with a header row (`sample,fasta` or `sample,fasta,protein,gbk`) and 2 or 4 (as specified by header row). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", "fa_icon": "fas fa-file-csv" }, "outdir": { "type": "string", "format": "directory-path", - "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on cloud infrastructure.", "fa_icon": "fas fa-folder-open" }, "email": { "type": "string", - "description": "Email address for completion summary.", + "description": "E-mail address for completion summary.", "fa_icon": "fas fa-envelope", "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" @@ -52,7 +52,7 @@ "properties": { "run_amp_screening": { "type": "boolean", - "description": "Activate antimicrobial peptide screening tools.", + "description": "Activate antimicrobial peptide genes screening tools.", "fa_icon": "fas fa-check-circle" }, "run_arg_screening": { @@ -78,14 +78,14 @@ "type": "boolean", "description": "Activates the taxonomic classification of input nucleotide sequences.", "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by default) if the input nucleotide sequences represent a single known genome or *nf-core/mag* was run beforehand. Turning on this flag relatively decreases the pipeline speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", - "fa_icon": "fas fa-ad" + "fa_icon": "fas fa-check-circle" }, "taxa_classification_tool": { "type": "string", "default": "mmseqs2", "help_text": "This flag specifies which tool for taxonomic classification should be activated. At the moment only 'MMseqs2' is incorporated in the pipeline.", "description": "Specifies the tool used for taxonomic classification.", - "fa_icon": "fas fa-check-circle" + "fa_icon": "fas fa-tools" } }, "fa_icon": "fas fa-address-book" @@ -96,26 +96,26 @@ "description": "These parameters influence the database to be used in classifying the taxonomy.", "default": "", "properties": { - "taxa_classification_mmseqs_databases_localpath": { + "taxa_classification_mmseqs_db": { "description": "Specify a path to MMseqs2-formatted database.", "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", - "fa_icon": "fab fa-stackpath" + "fa_icon": "fas fa-database" }, - "taxa_classification_mmseqs_databases_id": { + "taxa_classification_mmseqs_db_id": { "type": "string", "default": "Kalamari", - "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases \".", + "help_text": "Specify which MMseqs2-formatted database to use to classify the input contigs. This can be a nucleotide or amino acid database that includes taxonomic classifications. For example, both GTDB (an amico acid database) and SILVA (a nucleotide database) are supported by MMseqs2. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases ", "description": "Specify the label of the database to be used.", "fa_icon": "fas fa-address-card" }, - "taxa_classification_mmseqs_databases_savetmp": { + "taxa_classification_mmseqs_db_savetmp": { "type": "boolean", - "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\\n\\n> Modifies tool parameter(s):\\n> - mmseqs databases: `--remove-tmp-files`\".", + "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases: `--remove-tmp-files`", "description": "Specify whether the temporary files should be saved.", "fa_icon": "fas fa-file-download" } }, - "fa_icon": "far fa-address-card" + "fa_icon": "fas fa-save" }, "taxonomic_classification_mmseqs2_taxonomy": { "title": "Taxonomic classification: MMseqs2 taxonomy", @@ -125,58 +125,58 @@ "properties": { "taxa_classification_mmseqs_taxonomy_savetmp": { "type": "boolean", - "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--remove-tmp-files`\".\n", + "help_text": "This flag saves the temporary files from creating the taxonomy database and the final `tsv` file into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--remove-tmp-files`", "description": "Specify whether to save the temporary files.", - "fa_icon": "fab fa-adversal" + "fa_icon": "fas fa-save" }, "taxa_classification_mmseqs_taxonomy_searchtype": { "type": "integer", "default": 2, - "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--search-type`\".", + "help_text": "Specify the type of alignment to be carried out between the query database and the reference MMseqs2 database. This can be set to '0' for automatic detection, '1' for amino acid alignment, '2' for translating the inputs and running the alignment on the translated sequences, '3' nucleotide based alignment and '4' for the translated nucleotide sequences alignment. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--search-type`", "description": "Specify the alignment type between database and query.", "fa_icon": "fas fa-align-center" }, "taxa_classification_mmseqs_taxonomy_lcaranks": { "type": "string", "default": "kingdom,phylum,class,order,family,genus,species", - "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final `.tsv` file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-ranks`\".", + "help_text": "Specify the taxonomic ranks to include in the taxonomic lineage column in the final `.tsv` file. For example, 'kingdom,phylum,class,order,family,genus,species'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--lca-ranks`", "description": "Specify the taxonomic levels to display in the result table.", "fa_icon": "fas fa-stream" }, "taxa_classification_mmseqs_taxonomy_taxlineage": { "type": "integer", "default": 1, - "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g. 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--tax-lineage`\".", + "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g. 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--tax-lineage`", "description": "Specify whether to include or remove the taxonomic lineage.", "fa_icon": "fab fa-audible" }, "taxa_classification_mmseqs_taxonomy_sensitivity": { "type": "string", "default": "5.0", - "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--s`\".", + "help_text": "This flag specifies the speed and sensitivity of the taxonomic search. It stands for how many kmers should be produced during the preliminary seeding stage. A very fast search requires a low value e.g. '1.0' and a a very sensitive search requires e.g. '7.0'. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--s`", "description": "Specify the speed and sensitivity for taxonomy assignment.", "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_orffilters": { "type": "string", "default": "2.0", - "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--orf-filter-s`\".", + "help_text": "This flag specifies the sensitivity used for prefiltering the query ORF. Before the taxonomy-assigning step, MMseqs2 searches the predicted ORFs against the provided database. This value influences the speed with which the search is carried out. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--orf-filter-s`", "description": "Specify the ORF search sensitivity in the prefilter step.", - "fa_icon": "fas fa-clock" + "fa_icon": "fas fa-history" }, "taxa_classification_mmseqs_taxonomy_lcamode": { "type": "integer", "default": 3, - "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like E-value and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--lca-mode`\".", + "help_text": "This flag specifies the strategy used for assigning the last common ancestor (LCA). MMseqs2 assigns taxonomy based on an accelerated approximation of the 2bLCA protocol and uses the value of '3'. In this mode, the taxonomic assignment is based not only on usual alignment parameters but also considers the taxonomic classification of the LCA. When the value '4' is used the LCA is assigned based on all the equal scoring top hits. If the value '1' is used the LCA assignment is disregarded and the taxonomic assignment is based on usual alignment parameters like E-value and coverage. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--lca-mode`", "description": "Specify the mode to assign the taxonomy.", "fa_icon": "fas fa-broom" }, "taxa_classification_mmseqs_taxonomy_votemode": { "type": "integer", "default": 1, - "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf). \\n\\n> Modifies tool parameter(s):\\n> - mmseqs taxonomy: `--vote-mode`\".", + "help_text": "This flag assigns the mode value with which the weights are computed. The value of '0' stands for uniform weights of taxonomy assignments, the value of '1' uses the minus log E-value and '2' the actual score. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--vote-mode`", "description": "Specify the weights of the taxonomic assignment.", - "fa_icon": "fas fa-poll" + "fa_icon": "fas fa-balance-scale-right" } }, "fa_icon": "fas fa-tag" @@ -206,14 +206,14 @@ "annotation_bakta": { "title": "Annotation: BAKTA", "type": "object", - "description": "These parameters influence the annotation algorithm of Bacteria used by BAKTA.", + "description": "BAKTA is a tool developed to annotate bacterial genomes and plasmids from both isolates and MAGs. More info: [Bakta documentation](https://github.com/oschwengers/bakta).", "default": "", "properties": { - "annotation_bakta_db_localpath": { + "annotation_bakta_db": { "type": "string", "fa_icon": "fas fa-database", - "description": "Specify a path to BAKTA database.", - "help_text": "Specify a path to a database that is prepared in a BAKTA format." + "description": "Specify a path to a BAKTA database.", + "help_text": "If a local database shall be provided, specify the path to that database which is prepared in a BAKTA format." }, "annotation_bakta_db_downloadtype": { "type": "string", @@ -259,20 +259,20 @@ "annotation_bakta_complete": { "type": "boolean", "description": "Specify that all contigs are complete replicons.", - "help_text": "This flag expects contigs that make up complete chromosomes and/or plasmids. By calling it, the user ensured that the contigs are complete replicons. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--complete`", + "help_text": "This flag expects contigs that make up complete chromosomes and/or plasmids. By calling it, the user ensures that the contigs are complete replicons. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--complete`", "fa_icon": "far fa-circle" }, "annotation_bakta_renamecontigheaders": { "type": "boolean", "description": "Changes the original contig headers.", "help_text": "This flag specifies that the contig headers should be rewritten. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--keep-contig-headers`", - "fa_icon": "far fa-list-alt" + "fa_icon": "far fa-remove-format" }, "annotation_bakta_compliant": { "type": "boolean", "description": "Clean the result annotations to standardise them to Genbank/ENA conventions.", - "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the '--min-contig-length' will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--compliant`", - "fa_icon": "fas fa-check" + "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the `--min-contig-length` will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--compliant`", + "fa_icon": "fas fa-check-circle" }, "annotation_bakta_trna": { "type": "boolean", @@ -295,7 +295,7 @@ "annotation_bakta_ncrna": { "type": "boolean", "description": "Activate ncRNA detection & annotation.", - "help_text": "This flag activates [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA genes.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis including distinguishing between ncRNA gene types: sRNA, antisense, ribozyme and antitoxin. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--ncrna`", + "help_text": "This flag activates [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA genes.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis includes distinguishing between ncRNA gene types: sRNA, antisense, ribozyme and antitoxin. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--ncrna`", "fa_icon": "fas fa-forward" }, "annotation_bakta_ncrnaregion": { @@ -313,13 +313,13 @@ "annotation_bakta_skipcds": { "type": "boolean", "description": "Skip CDS detection & annotation.", - "help_text": "This flag skips CDS prediction that is done by [PYRODIGAL](https://github.com/althonos/pyrodigal) with which the distinct prediction for complete replicons and uncompleted contigs is done.\nFor more information on how BAKTA predicts CDS please refer to BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-cds`", + "help_text": "This flag skips CDS prediction that is done by [PYRODIGAL](https://github.com/althonos/pyrodigal) with which the distinct prediction for complete replicons and uncompleted contigs is done.\nFor more information on how BAKTA predicts CDS please refer to the BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-cds`", "fa_icon": "fas fa-forward" }, "annotation_bakta_pseudo": { "type": "boolean", "description": "Activate pseudogene detection & annotation.", - "help_text": "This flag activates the search for reference Phytochelatin Synthase genes (PCSs) using hypothetical CDS as seed sequences, then aligns the translated PCSs against up-/downstream-elongated CDS regions. For more info refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-pseudo`", + "help_text": "This flag activates the search for reference Phytochelatin Synthase genes (PCSs) using 'hypothetical' CDS as seed sequences, then aligns the translated PCSs against up-/downstream-elongated CDS regions. More details can be found in the BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-pseudo`", "fa_icon": "fas fa-forward" }, "annotation_bakta_skipsorf": { @@ -331,7 +331,7 @@ "annotation_bakta_gap": { "type": "boolean", "description": "Activate gap detection & annotation.", - "help_text": "Activates any gene annotation found within contig assembly gaps. For more info. please refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-gap`", + "help_text": "Activates any gene annotation found within contig assembly gaps. More details can be found in the BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-gap`", "fa_icon": "fas fa-forward" }, "annotation_bakta_ori": { @@ -347,33 +347,32 @@ "help_text": "Activate this flag to generate genome plots (might be memory-intensive).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--skip-plot`" } }, - "fa_icon": "fas fa-file-signature", - "help_text": "BAKTA is a tool developed to annotate bacterial genomes and plasmids from both isolates and MAGs. \n\nDocumentation: [https://github.com/oschwengers/bakta](https://github.com/oschwengers/bakta)" + "fa_icon": "fas fa-file-signature" }, "annotation_prokka": { "title": "Annotation: Prokka", "type": "object", - "description": "These parameters influence the annotation algorithm used by Prokka.", + "description": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes. More info: [Prokka documentation](https://github.com/tseemann/prokka)", "default": "", "properties": { "annotation_prokka_singlemode": { "type": "boolean", "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", - "help_text": "By default, Prokka's --metagenome mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", + "help_text": "By default, Prokka's `--metagenome` mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Prokka will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nFor more information, please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--metagenome`", "fa_icon": "fas fa-braille" }, "annotation_prokka_rawproduct": { "type": "boolean", "description": "Suppress the default clean-up of the gene annotations.", - "help_text": "By default, annotation in Prokka is carried out by alignment to other proteins in its database, or the databases the user provides via the tools `--proteins` flag. The resulting annotations are then cleaned up to standardise them to Genbank/ENA conventions.\n'Vague names' are set to 'hypothetical proteins', 'possible/probable/predicted' are set to 'putative' and 'EC/CPG and locus tag ids' are removed.\n\nBy supplying this flag you stop such clean up leaving the original annotation names.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\nThis flag suppresses this default behavior of Prokka (which is to perform the cleaning).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rawproduct`", + "help_text": "By default, annotation in Prokka is carried out by alignment to other proteins in its database, or the databases the user provides via the tools `--proteins` flag. The resulting annotations are then cleaned up to standardise them to Genbank/ENA conventions.\n'Vague names' are set to 'hypothetical proteins', 'possible/probable/predicted' are set to 'putative' and 'EC/CPG and locus tag ids' are removed.\n\nBy supplying this flag you stop such clean up leaving the original annotation names.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\nThis flag suppresses this default behavior of Prokka (which is to perform the cleaning).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rawproduct`", "fa_icon": "fab fa-product-hunt" }, "annotation_prokka_kingdom": { "type": "string", "default": "Bacteria", - "fa_icon": "fab fa-accusoft", + "fa_icon": "fab fa-crown", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -382,28 +381,28 @@ "minimum": 0, "maximum": 25, "description": "Specify the translation table used to annotate the sequences.", - "help_text": "Specify the translation table used to annotate the sequences. All possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). This flag is required if the flag `--kingdom` is assigned.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--gcode`", + "help_text": "Specify the translation table used to annotate the sequences. All possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). This flag is required if the flag `--kingdom` is assigned.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--gcode`", "fa_icon": "fas fa-border-none" }, "annotation_prokka_mincontiglen": { "type": "integer", "default": 1, "description": "Minimum contig size required for annotation (bp).", - "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be >= 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", + "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be ≥ 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", "fa_icon": "fas fa-ruler-horizontal" }, "annotation_prokka_evalue": { "type": "number", "default": 0.000001, - "description": "Minimum e-value cut-off.", - "help_text": "Specifiy the minimum e-value used for filtering the alignment hits.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", + "description": "E-value cut-off.", + "help_text": "Specifiy the maximum E-value used for filtering the alignment hits.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" }, "annotation_prokka_coverage": { "type": "integer", "default": 80, "description": "Set the assigned minimum coverage.", - "help_text": "Specify the minimum coverage percent of the annotated genome. This must be set between 0-100.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--coverage`", + "help_text": "Specify the minimum coverage percent of the annotated genome. This must be set between 0-100.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--coverage`", "fa_icon": "fas fa-align-right", "minimum": 0, "maximum": 100 @@ -411,107 +410,104 @@ "annotation_prokka_cdsrnaolap": { "type": "boolean", "description": "Allow transfer RNA (trRNA) to overlap coding sequences (CDS).", - "help_text": "Allow transfer RNA (trRNA) to overlap coding sequences (CDS). Transfer RNAs are short stretches of nucleotide sequences that link mRNA and the amino acid sequence of proteins. Their presence helps in the annotation of the sequences, because each trRNA can only be attached to one type of amino acid.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--cdsrnaolap`", + "help_text": "Allow transfer RNA (trRNA) to overlap coding sequences (CDS). Transfer RNAs are short stretches of nucleotide sequences that link mRNA and the amino acid sequence of proteins. Their presence helps in the annotation of the sequences, because each trRNA can only be attached to one type of amino acid.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--cdsrnaolap`", "fa_icon": "fas fa-align-justify" }, "annotation_prokka_rnammer": { "type": "boolean", "description": "Use RNAmmer for rRNA prediction.", - "help_text": "Activates [RNAmmer](https://services.healthtech.dtu.dk/service.php?RNAmmer-1.2) instead of the Prokka default [Barrnap](https://github.com/tseemann/barrnap) for rRNA prediction during the annotation process. RNAmmer classifies ribosomal RNA genes in genome sequences by using two levels of Hidden Markov Models. Barrnap uses the nhmmer tool that includes HMMER 3.1 for HMM searching in RNA:DNA style.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rnammer`", - "fa_icon": "fas fa-adjust" + "help_text": "Activates [RNAmmer](https://services.healthtech.dtu.dk/service.php?RNAmmer-1.2) instead of the Prokka default [Barrnap](https://github.com/tseemann/barrnap) for rRNA prediction during the annotation process. RNAmmer classifies ribosomal RNA genes in genome sequences by using two levels of Hidden Markov Models. Barrnap uses the nhmmer tool that includes HMMER 3.1 for HMM searching in RNA:DNA style.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--rnammer`", + "fa_icon": "fas fa-cogs" }, "annotation_prokka_compliant": { "type": "boolean", "fa_icon": "far fa-check-circle", "description": "Force contig name to Genbank/ENA/DDJB naming rules.", - "help_text": "Force the contig headers to conform to the Genbank/ENA/DDJB contig header standards. This is activated in combination with `--centre [X]` when contig headers supplied by the user are non-conforming and therefore need to be renamed before Prokka can start annotation. This flag activates `--genes --mincontiglen 200`. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--compliant`", + "help_text": "Force the contig headers to conform to the Genbank/ENA/DDJB contig header standards. This is activated in combination with `--centre [X]` when contig headers supplied by the user are non-conforming and therefore need to be renamed before Prokka can start annotation. This flag activates `--genes --mincontiglen 200`. For more information please check the Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--compliant`", "default": true }, "annotation_prokka_addgenes": { "type": "boolean", "fa_icon": "fas fa-dna", "description": "Add the gene features for each CDS hit.", - "help_text": "For every CDS annotated, this flag adds the gene that encodes for that CDS region. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--addgenes`" + "help_text": "For every CDS annotated, this flag adds the gene that encodes for that CDS region. For more information please check the Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--addgenes`" }, "annotation_prokka_retaincontigheaders": { "type": "boolean", - "fa_icon": "fas fa-remove-format", + "fa_icon": "fas fa-font", "help_text": "This parameter allows prokka to retain the original contig names by activating `PROKKA`'s `--force` flag. If this parameter is set to `false` it activates `PROKKA`'s flags `--locus-tag PROKKA --centre CENTER` so the locus tags (contig names) will be PROKKA_# and the center tag will be CENTER. By default `PROKKA` changes contig headers to avoid errors that might rise due to long contig headers, so this must be turned on if the user has short contig names that should be retained by `PROKKA`. \n\n> Modifies tool parameter(s):\n> - Prokka: `--locus-tag PROKKA --centre CENTER`\n> - Prokka: `--force`", "description": "Retains contig names." } }, - "fa_icon": "fas fa-tools", - "help_text": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes.\n\nDocumentation: https://github.com/tseemann/prokka" + "fa_icon": "fas fa-file-signature" }, "annotation_prodigal": { "title": "Annotation: Prodigal", "type": "object", - "description": "These parameters influence the annotation algorithm used by Prodigal.", + "description": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes. More info: [Prodigal documentation](https://github.com/hyattpd/prodigal/wiki).", "default": "", "properties": { "annotation_prodigal_singlemode": { "type": "boolean", "description": "Specify whether to use Prodigal's single-genome mode for long sequences.", - "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`", + "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default. Providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`", "fa_icon": "far fa-circle" }, "annotation_prodigal_closed": { "type": "boolean", "description": "Does not allow partial genes on contig edges.", - "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`", - "fa_icon": "fas fa-circle" + "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`", + "fa_icon": "fas fa-arrows-alt-h" }, "annotation_prodigal_transtable": { "type": "integer", "default": 11, "description": "Specifies the translation table used for gene annotation.", - "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-g`", + "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-g`", "fa_icon": "fas fa-border-all" }, "annotation_prodigal_forcenonsd": { "type": "boolean", "description": "Forces Prodigal to scan for motifs.", - "help_text": "Forces PRODIGAL to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for PRODIGAL to train for motifs.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-n`", + "help_text": "Forces PRODIGAL to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for PRODIGAL to train for motifs.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-n`", "fa_icon": "fas fa-barcode" } }, - "fa_icon": "fas fa-tools", - "help_text": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes.\n\nDocumentation: https://github.com/hyattpd/prodigal/wiki" + "fa_icon": "fas fa-file-signature" }, "annotation_pyrodigal": { "title": "Annotation: Pyrodigal", "type": "object", - "description": "These parameters influence the annotation algorithm used by Pyrodigal.", + "description": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal) or its [documentation](https://pyrodigal.readthedocs.io).", "default": "", "properties": { "annotation_pyrodigal_singlemode": { "type": "boolean", "fa_icon": "far fa-circle", "description": "Specify whether to use Pyrodigal's single-genome mode for long sequences.", - "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> -PYRODIGAL: `-p`" + "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> -PYRODIGAL: `-p`" }, "annotation_pyrodigal_closed": { "type": "boolean", - "fa_icon": "fas fa-circle", + "fa_icon": "fas fa-arrows-alt-h", "description": "Does not allow partial genes on contig edges.", - "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`" + "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`" }, "annotation_pyrodigal_transtable": { "type": "integer", "default": 11, "fa_icon": "fas fa-border-all", "description": "Specifies the translation table used for gene annotation.", - "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-g`" + "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-g`" }, "annotation_pyrodigal_forcenonsd": { "type": "boolean", "fa_icon": "fas fa-barcode", "description": "Forces Pyrodigal to scan for motifs.", - "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" + "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`" } }, - "fa_icon": "fas fa-tools", - "help_text": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal)\n\nDocumentation: https://pyrodigal.readthedocs.io" + "fa_icon": "fas fa-file-signature" }, "database_downloading_options": { "title": "Database downloading options", @@ -519,11 +515,11 @@ "description": "Generic options for database downloading", "default": "", "properties": { - "save_databases": { + "save_db": { "type": "boolean", "fa_icon": "fas fa-save", "description": "Specify whether to save pipeline-downloaded databases in your results directory.", - "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_databases` while save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, BAKTA, CARD, DeepARG, DeepBGC, and DRAMP.\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" + "help_text": "While nf-core/funcscan can download databases for you, often these are very large and can significantly slow-down pipeline runtime if the databases have to be downloaded every run.\n\nSpecifying `--save_db` will save the pipeline-downloaded databases in your results directory. This applies to: AMRFinderPlus, antiSMASH, Bakta, CARD (for RGI), DeepARG, DeepBGC, and DRAMP (for AMPcombi2).\n\nYou can then move the resulting directories/files to a central cache directory of your choice for re-use in the future.\n\nIf you do not specify these flags, the database files will remain in your `work/` directory and will be deleted if `cleanup = true` is specified in your config, or if you run `nextflow clean`.\n" } }, "fa_icon": "fas fa-database" @@ -531,34 +527,33 @@ "amp_amplify": { "title": "AMP: AMPlify", "type": "object", - "description": "Antimicrobial Peptide detection using a deep learning model.", + "description": "Antimicrobial Peptide detection using a deep learning model. More info: [AMPlify documentation](https://github.com/bcgsc/AMPlify)", "default": "", "properties": { "amp_skip_amplify": { "type": "boolean", - "description": "Skip AMPlify during AMP-screening.", + "description": "Skip AMPlify during AMP screening.", "fa_icon": "fas fa-ban" } }, - "fa_icon": "fas fa-tools", - "help_text": "AMPlify is an attentive deep learning model for antimicrobial peptide prediction. It takes in annotated contigs (.faa) and classifies them as either AMP or non-AMP.\n\nDocumentation: https://github.com/bcgsc/AMPlify" + "fa_icon": "fas fa-tools" }, "amp_ampir": { "title": "AMP: ampir", "type": "object", - "description": "Antimicrobial Peptide detection using machine learning", + "description": "Antimicrobial Peptide detection using machine learning. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data. More info: [ampir documentation](https://github.com/Legana/ampir)", "default": "", "properties": { "amp_skip_ampir": { "type": "boolean", - "description": "Skip AMPir during AMP-screening.", + "description": "Skip ampir during AMP screening.", "fa_icon": "fas fa-ban" }, "amp_ampir_model": { "type": "string", "default": "precursor", "description": "Specify which machine learning classification model to use.", - "help_text": "AMPir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, \"precursor\" and \"mature\". \n\nThe precursor module is better for predicted proteins from a translated transcriptome or translated gene models. The alternative model (mature) is best suited for AMP sequences after post-translational processing, typically from direct proteomic sequencing.\n\nMore information can be found in the AMPir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir: `model =`", + "help_text": "Ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, \"precursor\" and \"mature\". \n\nThe precursor module is better for predicted proteins from a translated transcriptome or translated gene models. The alternative model (mature) is best suited for AMP sequences after post-translational processing, typically from direct proteomic sequencing.\n\nMore information can be found in the ampir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir: `model =`", "enum": ["precursor", "mature"], "fa_icon": "fas fa-layer-group" }, @@ -566,91 +561,90 @@ "type": "integer", "default": 10, "description": "Specify minimum protein length for prediction calculation.", - "help_text": "Filters result for minimum protein length.\nNote that amino acid sequences that are shorter than 10 amino acids long and/or contain anything other than the standard 20 amino acids are not evaluated and will contain an NA as their prob_AMP value\n\nMore information can be found in the AMPir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir parameter: `min_length` in the `calculate_features()` function", + "help_text": "Filters result for minimum protein length.\nNote that amino acid sequences that are shorter than 10 amino acids long and/or contain anything other than the standard 20 amino acids are not evaluated and will contain an NA as their \"prob_AMP value.\"\n\nMore information can be found in the ampir [documentation](https://ampir.marine-omics.net/).\n\n> Modifies tool parameter(s):\n> - AMPir parameter: `min_length` in the `calculate_features()` function", "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fas fa-tools", - "help_text": "ampir (antimicrobial peptide prediction in r) is an r package designed to predict antimicrobial peptides (AMPs) from any given size protein dataset. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data.\n\nDocumentation: https://github.com/Legana/ampir" + "fa_icon": "fas fa-tools" }, "amp_hmmsearch": { - "title": "AMP: HMMSearch", + "title": "AMP: hmmsearch", "type": "object", - "description": "Antimicrobial Peptide detection based on predefined HMM models", + "description": "Antimicrobial Peptide detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: [HMMER User's Guide](http://eddylab.org/software/hmmer/Userguide.pdf)", "default": "", "properties": { - "amp_skip_hmmsearch": { + "amp_run_hmmsearch": { "type": "boolean", - "description": "Skip HMMsearch during AMP-screening.", + "description": "Run hmmsearch during AMP screening.", + "help_text": "hmmsearch is not run by default because HMM model files must be provided by the user with the flag `amp_hmmsearch_models`.", "fa_icon": "fas fa-ban" }, "amp_hmmsearch_models": { "type": "string", "description": "Specify path to the AMP hmm model file(s) to search against. Must have quotes if wildcard used.", - "help_text": "HMMSearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--amp_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check HMMER [documentation](http://hmmer.org/).", + "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--amp_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-layer-group" }, "amp_hmmsearch_savealignments": { "type": "boolean", - "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - HMMsearch: `-A`", + "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `-A`", "description": "Saves a multiple alignment of all significant hits to a file.", "fa_icon": "far fa-save" }, "amp_hmmsearch_savetargets": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - HMMsearch: `--tblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch: `--tblout`", "description": "Save a simple tabular file summarising the per-target output.", "fa_icon": "far fa-save" }, "amp_hmmsearch_savedomains": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - HMMsearch: `--domtblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `--domtblout`", "description": "Save a simple tabular file summarising the per-domain output.", "fa_icon": "far fa-save" } }, "fa_icon": "fas fa-tools", - "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n" + "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n" }, "amp_macrel": { "title": "AMP: Macrel", "type": "object", - "description": "Antimicrobial Peptide detection mining from metagenomes", + "description": "Antimicrobial peptide detection from metagenomes. More info: [Macrel documentation](https://github.com/BigDataBiology/macrel)", "default": "", "properties": { "amp_skip_macrel": { "type": "boolean", - "description": "Skip Macrel during AMP-screening.", + "description": "Skip Macrel during AMP screening.", "fa_icon": "fas fa-ban" } }, - "fa_icon": "fas fa-tools", - "help_text": "Macrel is a tool that mines antimicrobial peptides (AMPs) from (meta)genomes by predicting peptides from genomes (provided as contigs) and outputs all the predicted anti-microbial peptides found.\n\nDocumentation: https://github.com/BigDataBiology/macrel" + "fa_icon": "fas fa-tools" }, "amp_ampcombi2_parsetables": { "title": "AMP: ampcombi2 parsetables", "type": "object", - "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2", + "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi)", "default": "", "properties": { "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", - "help_text": "AMPcombi uses the 'general AMPs' dataset of the (DRAMP database)[http://dramp.cpu-bioinfor.org/downloads/] for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. a fasta file with a `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", + "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" }, "amp_ampcombi_parsetables_cutoff": { "type": "number", "default": 0.6, - "description": "Assigns the prediction tools' cut-offs.", - "help_text": "This converts any prediction score below this cut-off to '0'.By doing so only values above this value will be used in the final AMPcombi table. This applies to all prediction tools except for HMMER-HMMSEARCH, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", + "description": "Specifies the prediction tools' cut-offs.", + "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi2 summary table. This applies to all prediction tools except for hmmsearch, which uses e-value. To change the e-value cut-off use instead `--amp_ampcombi_parsetables_hmmevalue`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amp_cutoff`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_aalength": { "type": "integer", "default": 100, "description": "Filter out all amino acid fragments shorter than this number.", - "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", + "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi2 summary table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", "fa_icon": "fas fa-ruler" }, "amp_ampcombi_parsetables_dbevalue": { @@ -664,7 +658,7 @@ "type": "number", "default": 0.06, "description": "Retain HMM hits that have an e-value lower than this.", - "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", + "help_text": "This converts any prediction score below this cut-off to '0'. By doing so only values above this value will be used in the final AMPcombi2 summary table. To change the prediction score cut-off for all other AMP prediction tools, use instead `--amp_cutoff`.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmm_evalue`", "fa_icon": "fas fa-sort-numeric-up" }, "amp_ampcombi_parsetables_windowstopcodon": { @@ -683,45 +677,45 @@ }, "amp_ampcombi_parsetables_removehitswostopcodons": { "type": "boolean", - "description": "Remove hits that have no stop codon upstream and downstream of the AMP", - "help_text": "Removes any hits/CDSs that don't have a stop codon found in the window downstream or upstream of the CDS assigned by '--amp_ampcombi_parsetables_windowstopcodon'. We recommend to turn it on if the results will be used downstream experimentally.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--remove_stop_codons`", + "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", + "help_text": "Removes any hits/CDSs that don't have a stop codon found in the window downstream or upstream of the CDS assigned by `--amp_ampcombi_parsetables_windowstopcodon`. We recommend to turn it on if the results will be used downstream experimentally.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--remove_stop_codons`", "fa_icon": "fas fa-ban" }, "amp_ampcombi_parsetables_ampir": { "type": "string", "default": ".ampir.tsv", "description": "Assigns the file extension used to identify AMPIR output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--ampir_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_amplify": { "type": "string", "default": ".amplify.tsv", "description": "Assigns the file extension used to identify AMPLIFY output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--amplify_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_macrel": { "type": "string", "default": ".macrel.prediction", "description": "Assigns the file extension used to identify MACREL output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--macrel_file`", "fa_icon": "fas fa-address-card" }, "amp_ampcombi_parsetables_hmmsearch": { "type": "string", "default": ".hmmer_hmmsearch.txt", "description": "Assigns the file extension used to identify HMMER/HMMSEARCH output.", - "help_text": "Assigns the file extension of the input files to allow AMPcombi to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", + "help_text": "Assigns the file extension of the input files to allow AMPcombi2 to identify the tool output from the list of input files.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--hmmsearch_file`", "fa_icon": "fas fa-address-card" } }, - "fa_icon": "fas fa-search-dollar" + "fa_icon": "fas fa-search" }, "amp_ampcombi2_cluster": { - "title": "AMP: ampcombi2 cluster", + "title": "AMP: ampcombi2 cluster. Clusters the AMP candidates identified with AMPcombi. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi) ", "type": "object", - "description": "Clustering submodule of AMPCOMBI2", + "description": "Clustering submodule of AMPcombi2", "default": "", "properties": { "amp_ampcombi_cluster_covmode": { @@ -736,14 +730,14 @@ "default": 4.0, "description": "Remove hits that have no stop codon upstream and downstream of the AMP.", "help_text": "This assigns the sensitivity of alignment to the MMseqs2 cluster module. This determines how AMPs are grouped into clusters. More information can be obtained in the [MMseqs2 documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_sensitivity`", - "fa_icon": "fas fa-balance-scale-left" + "fa_icon": "fas fa-arrows-alt-h" }, "amp_ampcombi_cluster_minmembers": { "type": "integer", "default": 0, - "description": "Remove clusters that have this min. number of AMP hits.", + "description": "Remove clusters that don't have more AMP hits than this number.", "help_text": "Removes all clusters with this number of AMP hits and less.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_min_member`", - "fa_icon": "fas fa-users" + "fa_icon": "fas fa-book-dead" }, "amp_ampcombi_cluster_mode": { "type": "number", @@ -768,35 +762,35 @@ }, "amp_ampcombi_cluster_removesingletons": { "type": "boolean", - "description": "Remove any hits that formed a single member cluster.", - "help_text": "Removes any AMP hits that formed a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", + "description": "Remove any hits that form a single member cluster.", + "help_text": "Removes any AMP hits that form a single-member cluster.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--cluster_remove_singletons`", "fa_icon": "fas fa-book-dead" } - } + }, + "fa_icon": "far fa-object-group" }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", "type": "object", - "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models", + "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequences. More info: [AMRFinderPlus documentation](https://github.com/ncbi/amr/wiki)", "default": "", - "help_text": "NCBI has developed AMRFinderPlus, a tool that identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequence. AMRFinderPlus is used in the Pathogen Detection pipeline, and these data are displayed in NCBI's Isolate Browser. AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models.\n\nDocumentation: https://github.com/ncbi/amr/wiki", - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-bacterium", "properties": { "arg_skip_amrfinderplus": { "type": "boolean", - "description": "Skip AMRFinderPlus during the ARG-screening.", + "description": "Skip AMRFinderPlus during the ARG screening.", "fa_icon": "fas fa-ban" }, "arg_amrfinderplus_db": { "type": "string", "fa_icon": "fas fa-layer-group", "help_text": "Specify the path to a local version of the ARMFinderPlus database. If no input is given, the pipeline will download the database for you.\n\n See the nf-core/funcscan usage [documentation](https://nf-co.re/funcscan/usage) for more information.", - "description": "Specify the path to a local version of the ARMfinderPlus database." + "description": "Specify the path to a local version of the ARMFinderPlus database." }, "arg_amrfinderplus_identmin": { "type": "number", "default": -1.0, - "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", + "help_text": "Specify the minimum percentage amino-acid identity to reference protein or nucleotide identity for nucleotide reference must have if a BLAST alignment (based on methods: BLAST or PARTIAL) was detected, otherwise NA.\n\n If you specify `-1`, this means use a curated threshold if it exists and `0.9` otherwise.\n\nSetting this value to something other than `-1` will override any curated similarity cutoffs. For BLAST: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database. For PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--ident_min`", "description": "Minimum percent identity to reference sequence.", "fa_icon": "fas fa-angle-left" }, @@ -804,7 +798,7 @@ "type": "number", "default": 0.5, "description": "Minimum coverage of the reference protein.", - "help_text": "Minimum proportion of reference gene covered for a BLAST-based hit analysis if a BLAST alignment was detected, otherwise NA.\n\nFor BLAST-based hit analysis: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database or for PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--coverage_min`", + "help_text": "Minimum proportion of reference gene covered for a BLAST-based hit analysis if a BLAST alignment was detected, otherwise NA.\n\nFor BLAST-based hit analysis: alignment is > 90% of length and > 90% identity to a protein in the AMRFinderPlus database or for PARTIAL: alignment is > 50% of length, but < 90% of length and > 90% identity to the reference, and does not end at a contig boundary.\n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--coverage_min`", "fa_icon": "fas fa-arrow-alt-circle-down", "minimum": 0, "maximum": 1 @@ -813,7 +807,7 @@ "type": "integer", "default": 11, "description": "Specify which NCBI genetic code to use for translated BLAST.", - "help_text": "NCBI genetic code for translated BLAST. Number from 1 to 33 to represent the translation table used for BLASTX.\n\nSee [translation table](https://www.ncbi.nlm.nih.gov/Taxonomy/Utils/wprintgc.cgi) for more details on which table to use. \n\nFor more information check AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--translation_table`", + "help_text": "NCBI genetic code for translated BLAST. Number from 1 to 33 to represent the translation table used for BLASTX.\n\nSee [translation table](https://www.ncbi.nlm.nih.gov/Taxonomy/Utils/wprintgc.cgi) for more details on which table to use. \n\nFor more information check the AMRFinderPlus [documentation](https://github.com/ncbi/amr/wiki/Running-AMRFinderPlus#--organism-option).\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--translation_table`", "fa_icon": "fas fa-border-all", "minimum": 1, "maximum": 33 @@ -835,91 +829,89 @@ "arg_deeparg": { "title": "ARG: DeepARG", "type": "object", - "description": "Antimicrobial resistance gene detection using a deep learning model", + "description": "Antimicrobial resistance gene detection using a deep learning model. DeepARG is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner. More info: [DeepARG documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/)", "default": "", "properties": { "arg_skip_deeparg": { "type": "boolean", - "description": "Skip DeepARG during the ARG-screening.", + "description": "Skip DeepARG during the ARG screening.", "fa_icon": "fas fa-ban" }, - "arg_deeparg_data": { + "arg_deeparg_db": { "type": "string", - "fa_icon": "fab fa-deezer", + "fa_icon": "fas fa-database", "description": "Specify the path to the DeepARG database.", - "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/usage)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." + "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." }, - "arg_deeparg_data_version": { + "arg_deeparg_db_version": { "type": "integer", "default": 2, "description": "Specify the numeric version number of a user supplied DeepaRG database.", "fa_icon": "fas fa-code-branch", - "help_text": "The DeepARG tool itself does not report explicit the database version it uses. We assume the latest version (as downloaded by the tool's database download module), however if you supply a different database, you must supply the version with this parameter for use with the downstream hAMRonization tool.\n\nThe version number must be without any leading `v` etc." + "help_text": "The DeepARG tool itself does not report explicitly the database version it uses. We assume the latest version (as downloaded by the tool's database download module), however if you supply a different database, you must supply the version with this parameter for use with the downstream hAMRonization tool.\n\nThe version number must be without any leading `v` etc." }, "arg_deeparg_model": { "type": "string", "default": "LS", "enum": ["LS", "SS"], "description": "Specify which model to use (short or long sequences).", - "help_text": "Specify which model to use: short sequences for reads (`SS`), or long sequences for genes (`LS`). In the vast majority of cases we recommend using the `LS` model when using funcscan\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--model`", + "help_text": "Specify which model to use: short sequences for reads (`SS`), or long sequences for genes (`LS`). In the vast majority of cases we recommend using the `LS` model when using funcscan\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--model`", "fa_icon": "fas fa-layer-group" }, "arg_deeparg_minprob": { "type": "number", "default": 0.8, "description": "Specify minimum probability cutoff under which hits are discarded.", - "help_text": "Sets the minimum probability cutoff below which hits are discarded.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--min-prob`", + "help_text": "Sets the minimum probability cutoff below which hits are discarded.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--min-prob`", "fa_icon": "fas fa-dice" }, "arg_deeparg_alignmentevalue": { "type": "number", "default": 1e-10, "description": "Specify E-value cutoff under which hits are discarded.", - "help_text": "Sets the cutoff value for Evalue below which hits are discarded\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-evalue`", + "help_text": "Sets the cutoff value for Evalue below which hits are discarded.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-evalue`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_alignmentidentity": { "type": "integer", "default": 50, "description": "Specify percent identity cutoff for sequence alignment under which hits are discarded.", - "help_text": "Sets the value for Identity cutoff for sequence alignment\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-identity`", + "help_text": "Sets the value for Identity cutoff for sequence alignment.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-identity`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_alignmentoverlap": { "type": "number", "default": 0.8, "description": "Specify alignment read overlap.", - "help_text": "Sets the value for the allowed alignment read overlap.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-overlap`", + "help_text": "Sets the value for the allowed alignment read overlap.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-alignment-overlap`", "fa_icon": "fas fa-align-center" }, "arg_deeparg_numalignmentsperentry": { "type": "integer", "default": 1000, "description": "Specify minimum number of alignments per entry for DIAMOND step of DeepARG.", - "help_text": "Sets the value of minimum number of alignments per entry for DIAMOND.\n\nFor more information check DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-num-alignments-per-entry`", + "help_text": "Sets the value of minimum number of alignments per entry for DIAMOND.\n\nFor more information check the DeepARG [documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/deeparg/).\n\n> Modifies tool parameter(s):\n> - DeepARG: `--arg-num-alignments-per-entry`", "fa_icon": "far fa-gem" } }, - "fa_icon": "fas fa-tools", - "help_text": "deepARG uses deep learning to characterize and annotate antibiotic resistance genes in metagenomes. It is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner.\n\nDocumentation: https://bitbucket.org/gusphdproj/deeparg-ss/src/master/" + "fa_icon": "fas fa-bacterium" }, "arg_fargene": { "title": "ARG: fARGene", "type": "object", - "description": "Antimicrobial resistance gene detection using a deep learning model", + "description": "Antimicrobial resistance gene detection using a deep learning model. The tool includes developed and optimised models for a number or resistance gene types, and the functionality to create and optimize models of your own choice of resistance genes. More info: [fARGene documentation](https://github.com/fannyhb/fargene)", "default": "", - "help_text": "fARGene (Fragmented Antibiotic Resistance Gene Identifier) is a tool that takes either fragmented metagenomic data or longer sequences as input and predicts and delivers full-length antiobiotic resistance genes as output. The tool includes developed and optimised models for a number or resistance gene types, and the functionality to create and optimize models of your own choice of resistance genes. \n\nDocumentation: [https://github.com/fannyhb/fargene](https://github.com/fannyhb/fargene)", "properties": { "arg_skip_fargene": { "type": "boolean", - "description": "Skip fARGene during the ARG-screening.", + "description": "Skip fARGene during the ARG screening.", "fa_icon": "fas fa-ban" }, "arg_fargene_hmmmodel": { "type": "string", "default": "class_a,class_b_1_2,class_b_3,class_c,class_d_1,class_d_2,qnr,tet_efflux,tet_rpg,tet_enzyme", "description": "Specify comma-separated list of which pre-defined HMM models to screen against", - "help_text": "Specify via a comma separated list any of the hmm-models of the pre-defined models:\n - Class A beta-lactamases: `class_a`\n - Subclass B1 and B2 beta-lactamases: `class_b_1_2`\n - Subclass B3 beta-lactamases: `class_b_3`\n - Class C beta-lactamases: `class_c\n - Class D beta-lactamases: `class_d_1`, `class_d_2`\n - qnr: `qnr`\n - Tetracycline resistance genes `tet_efflux`, `tet_rpg`, `tet_enzyme`\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n For example: `--arg_fargenemodel 'class_a,qnr,tet_enzyme'`\n\n> Modifies tool parameter(s):\n\n> - fARGene: `--hmm-model`", + "help_text": "Specify via a comma separated list any of the hmm-models of the pre-defined models:\n- Class A beta-lactamases: `class_a`\n- Subclass B1 and B2 beta-lactamases: `class_b_1_2`\n- Subclass B3 beta-lactamases: `class_b_3`\n- Class C beta-lactamases: `class_c`\n- Class D beta-lactamases: `class_d_1`, `class_d_2`\n- qnr: `qnr`\n- Tetracycline resistance genes `tet_efflux`, `tet_rpg`, `tet_enzyme`\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n For example: `--arg_fargenemodel 'class_a,qnr,tet_enzyme'`\n\n>Modifies tool parameter(s):\n> - fARGene: `--hmm-model`", "fa_icon": "fas fa-layer-group" }, "arg_fargene_savetmpfiles": { @@ -937,7 +929,7 @@ "arg_fargene_minorflength": { "type": "integer", "default": 90, - "help_text": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences. By default the pipeline assigns this to 90% of the assigned hmm_model sequence length. \n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--min-orf-length`", + "help_text": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences. By default the pipeline assigns this to 90% of the assigned hmm_model sequence length. \n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--min-orf-length`", "description": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences.", "fa_icon": "fas fa-caret-down", "minimum": 1, @@ -946,128 +938,122 @@ "arg_fargene_orffinder": { "type": "boolean", "description": "Defines which ORF finding algorithm to use.", - "help_text": "By default, pipeline uses prodigal/prokka for the prediction of ORFs from nucleotide sequences. Another option is the NCBI ORFfinder tool that is built into fARGene, the use of which is activated by this flag.\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--orf-finder`", - "fa_icon": "fab fa-adn" + "help_text": "By default, pipeline uses prodigal/prokka for the prediction of ORFs from nucleotide sequences. Another option is the NCBI ORFfinder tool that is built into fARGene, the use of which is activated by this flag.\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--orf-finder`", + "fa_icon": "fas fa-project-diagram" }, "arg_fargene_translationformat": { "type": "string", "default": "pearson", "description": "The translation table/format to use for sequence annotation.", - "help_text": "The translation format that transeq should use for amino acid annotation from the nucleotide sequences. More sequence formats can be found in [transeq 'input sequence formats'](https://emboss.sourceforge.net/docs/themes/SequenceFormats.html).\n\nFor more information check fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--translation-format`", + "help_text": "The translation format that transeq should use for amino acid annotation from the nucleotide sequences. More sequence formats can be found in [transeq 'input sequence formats'](https://emboss.sourceforge.net/docs/themes/SequenceFormats.html).\n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--translation-format`", "fa_icon": "fas fa-border-none" } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-bacterium" }, "arg_rgi": { "title": "ARG: RGI", "type": "object", - "description": "Antimicrobial resistance gene detection, based on alignment to the CARD database", + "description": "Antimicrobial resistance gene detection, based on alignment to the CARD database based on homology and SNP models. More info: [RGI documentation](https://github.com/arpcard/rgi)", "default": "", - "help_text": "RGI (Resistance Gene Identifier) predicts resistome(s) from protein or nucleotide data based on homology and SNP models. It uses reference data from the Comprehensive Antibiotic Resistance Database (CARD).\n\nDocumentation: https://github.com/arpcard/rgi", "properties": { "arg_skip_rgi": { "type": "boolean", - "description": "Skip RGI during the ARG-screening.", + "description": "Skip RGI during the ARG screening.", "fa_icon": "fas fa-ban" }, - "arg_rgi_database": { + "arg_rgi_db": { "type": "string", "description": "Path to user-defined local CARD database.", - "fa_icon": "fas fa-layer-group", + "fa_icon": "fas fa-database", "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this.\n\n> Modifies tool parameter(s):\n> - RGI_CARDANNOTATION: `--input`" }, "arg_rgi_savejson": { "type": "boolean", "description": "Save RGI output .json file.", "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ", - "fa_icon": "fas fa-ad", - "default": false + "fa_icon": "fas fa-save" }, "arg_rgi_savetmpfiles": { "type": "boolean", "fa_icon": "fas fa-save", - "description": "Specify to save intermediate temporary files the results directory.", - "help_text": "RGI generates many additional temporary files which in most cases won't be useful so by default are not saved.\n\nBy specifying this parameter, the files including `temp` in the name will be also saved in the output directory for closer inspection by the user, if necessary.", - "default": false + "description": "Specify to save intermediate temporary files in the results directory.", + "help_text": "RGI generates many additional temporary files which in most cases won't be useful, thus are not saved by default.\n\nBy specifying this parameter, files including `temp` in their name will be also saved in the output directory for closer inspection by the user." }, "arg_rgi_alignmenttool": { "type": "string", "default": "BLAST", "description": "Specify the alignment tool to be used.", - "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. Using this flag the user can activate the alignment by DIAMOND again.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", + "help_text": "Specifies the alignment tool to be used. By default RGI runs BLAST and this is also set as default in the nf-core/funcscan pipeline. With this flag the user can choose between BLAST and DIAMOND for the alignment step.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--alignment_tool`", "enum": ["BLAST", "DIAMOND"], "fa_icon": "fas fa-align-justify" }, "arg_rgi_includeloose": { "type": "boolean", - "description": "Include all of loose, strict and perfect hits (i.e. >=95% identity) found by RGI.", - "help_text": "When activated it includes 'Loose' hits (a.k.a. Discovery) in addition to strict and perfect hits. All 'Loose' matches of 95% identity or better are automatically listed as 'Strict', regardless of alignment length (RGI v. <6.0.0). This behaviour can be overrun by using the --include_nudge flag. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", - "fa_icon": "far fa-hand-scissors", - "default": false + "description": "Include all of loose, strict and perfect hits (i.e. ≥ 95% identity) found by RGI.", + "help_text": "When activated RGI output will include 'Loose' hits in addition to 'Strict' and 'Perfect' hits. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", + "fa_icon": "far fa-hand-scissors" }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", - "help_text": "This flag suppresses the default behaviour of RGI with `--include_loose`, which lists all 'Loose' matches of >= 95% identity as 'Strict', regardless of alignment length. With this strict and perfect labels are added. This is discontinued in future versions of RGI.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", - "default": false, + "help_text": "This flag suppresses the default behaviour of RGI, by listing all 'Loose' matches of ≥ 95% identity as 'Strict' or 'Perfect', regardless of alignment length.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { "type": "boolean", "description": "Include screening of low quality contigs for partial genes.", - "default": false, - "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", + "help_text": "This flag should be used only when the contigs are of poor quality (e.g. short) to predict partial genes.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--low_quality`", "fa_icon": "fas fa-angle-double-down" }, "arg_rgi_data": { "type": "string", "default": "NA", - "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome)", - "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", + "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome).", + "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", "enum": ["NA", "wgs", "plasmid", "chromosome"], "fa_icon": "fas fa-database" }, "arg_rgi_split_prodigal_jobs": { "type": "boolean", "description": "Run multiple prodigal jobs simultaneously for contigs in a fasta file.", - "help_text": "Modifies tool parameter:\n> - RGI_MAIN: `--split_prodigal_jobs`", + "help_text": "For more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\nModifies tool parameter:\n> - RGI_MAIN: `--split_prodigal_jobs`", "fa_icon": "fas fa-angle-double-down", "default": true } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fas fa-bacterium" }, "arg_abricate": { "title": "ARG: ABRicate", "type": "object", - "description": "Antimicrobial resistance gene detection, based on alignment to CBI, CARD, ARG-ANNOT, Resfinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB.", + "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB. More info: [ABRicate documentation](https://github.com/tseemann/abricate)", "default": "", - "fa_icon": "fas fa-tools", + "fa_icon": "fas fa-bacterium", "properties": { "arg_skip_abricate": { "type": "boolean", "fa_icon": "fas fa-ban", - "description": "Skip ABRicate during the ARG-screening." + "description": "Skip ABRicate during the ARG screening." }, - "arg_abricate_db": { + "arg_abricate_db_id": { "type": "string", "default": "ncbi", - "fa_icon": "fas fa-layer-group", - "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if --arg_abricate_localdbdir provided.", - "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_localdbdir`.\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" + "fa_icon": "fas fa-database", + "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if `--arg_abricate_localdbdir` provided.", + "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_db`.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" }, - "arg_abricate_localdbdir": { + "arg_abricate_db": { "type": "string", "description": "Path to user-defined local ABRicate database directory for using custom databases.", "fa_icon": "far fa-folder-open", - "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with --arg_abricate_db.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" + "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with `--arg_abricate_db_id`.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" }, "arg_abricate_minid": { "type": "integer", "default": 80, "description": "Minimum percent identity of alignment required for a hit to be considered.", - "help_text": "Specifies the minimum percent identity used to classify an ARG hit using BLAST alignment.\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--minid`", + "help_text": "Specifies the minimum percent identity used to classify an ARG hit using BLAST alignment.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--minid`", "fa_icon": "far fa-arrow-alt-circle-down", "minimum": 1, "maximum": 100 @@ -1076,43 +1062,63 @@ "type": "integer", "default": 80, "description": "Minimum percent coverage of alignment required for a hit to be considered.", - "help_text": "Specifies the minimum coverage of the nucleotide sequence to be assigned an ARG hit using BLAST alignment. In the ABRicate matrix, an absent gene is assigned (`.`) and if present, it is assigned the estimated coverage (`#`).\n\nFor more information check ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--mincov`", + "help_text": "Specifies the minimum coverage of the nucleotide sequence to be assigned an ARG hit using BLAST alignment. In the ABRicate matrix, an absent gene is assigned (`.`) and if present, it is assigned the estimated coverage (`#`).\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--mincov`", "fa_icon": "far fa-arrow-alt-circle-down", "minimum": 1, "maximum": 100 } - }, - "help_text": "ABRicate screens for antimicrobial resistance or virulence genes based on NCBI, CARD, ARG-ANNOT, Resfinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB databases.\n\nDocumentation: https://github.com/tseemann/abricate" + } + }, + "bgc_general_filters": { + "title": "BGC: General filters", + "type": "object", + "description": "These parameters influence general BGC settings like minimum input sequence length.", + "default": "", + "fa_icon": "fas fa-bacteria", + "properties": { + "bgc_mincontiglength": { + "type": "integer", + "default": 3000, + "fa_icon": "fas fa-ruler-horizontal", + "description": "Specify the minimum length of contigs that go into BGC screening.", + "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." + }, + "bgc_savefilteredcontigs": { + "type": "boolean", + "fa_icon": "fas fa-save", + "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." + } + } }, "bgc_antismash": { "title": "BGC: antiSMASH", "type": "object", - "description": "Biosynthetic gene cluster detection", + "description": "Biosynthetic gene cluster detection. More info: [antiSMASH documentation](https://docs.antismash.secondarymetabolites.org/)", "default": "", "properties": { "bgc_skip_antismash": { "type": "boolean", - "description": "Skip antiSMASH during the BGC screening", + "description": "Skip antiSMASH during the BGC screening.", "fa_icon": "fas fa-ban" }, - "bgc_antismash_databases": { + "bgc_antismash_db": { "type": "string", "description": "Path to user-defined local antiSMASH database.", - "fa_icon": "fas fa-layer-group", - "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installationdirectory` for important information." + "fa_icon": "fas fa-database", + "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." }, - "bgc_antismash_installationdirectory": { + "bgc_antismash_installdir": { "type": "string", "description": "Path to user-defined local antiSMASH directory. Only required when running with docker/singularity.", "fa_icon": "far fa-folder-open", - "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround." + "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." }, "bgc_antismash_contigminlength": { "type": "integer", "default": 3000, "description": "Minimum length a contig must have to be screened with antiSMASH.", "fa_icon": "fas fa-align-center", - "help_text": "This specifies the minimum length that a contig must have for the contig to be screened by antiSMASH.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\nThis will only apply to samples that are screened with antiSMASH (i.e., those samples that have not been removed by `--bgc_antismash_sampleminlength`).\n\nYou may wish to increase this value compared to that of `--bgc_antismash_sampleminlength`, in cases where you wish to screen higher-quality (i.e., longer) contigs, or speed up runs by not screening lower quality/less informative contigs.\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--minlength`" + "help_text": "This specifies the minimum length that a contig must have for the contig to be screened by antiSMASH.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\nThis will only apply to samples that are screened with antiSMASH (i.e., those samples that have not been removed by `--bgc_antismash_sampleminlength`).\n\nYou may wish to increase this value compared to that of `--bgc_antismash_sampleminlength`, in cases where you wish to screen higher-quality (i.e. longer) contigs, or speed up runs by not screening lower quality/less informative contigs.\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--minlength`" }, "bgc_antismash_cbgeneral": { "type": "boolean", @@ -1124,7 +1130,7 @@ "type": "boolean", "description": "Turn on clusterblast comparison against known gene clusters from the MIBiG database.", "fa_icon": "fas fa-puzzle-piece", - "help_text": "This will turn on comparing identified clusters against known gene clusters from the MIBiG database using the clusterblast algorithm.\n\n[MIBiG](https://mibig.secondarymetabolites.org/) is a curated datbase of experimentally characterised gene clusters and with rich associated metadata.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-knownclusters`" + "help_text": "This will turn on comparing identified clusters against known gene clusters from the MIBiG database using the clusterblast algorithm.\n\n[MIBiG](https://mibig.secondarymetabolites.org/) is a curated database of experimentally characterised gene clusters and with rich associated metadata.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-knownclusters`" }, "bgc_antismash_cbsubclusters": { "type": "boolean", @@ -1142,43 +1148,42 @@ "type": "boolean", "description": "Generate phylogenetic trees of secondary metabolite group orthologs.", "fa_icon": "fas fa-tree", - "help_text": "Turning this on will activate the generation of additional functional and phyogenetic analysis of genes, via comparison against databases of protein orthologs.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-smcog-trees`" + "help_text": "Turning this on will activate the generation of additional functional and phylogenetic analysis of genes, via comparison against databases of protein orthologs.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--cb-smcog-trees`" }, "bgc_antismash_hmmdetectionstrictness": { "type": "string", "default": "relaxed", - "description": "Defines which level of strictness to use for HMM-based cluster detection", - "help_text": "Defines which level of strictness to use for HMM-based cluster detection. \n\nThese correspond to screening of different groups of 'how well-defined' clusters are. For example, `loose` will include screening for 'poorly defined' clusters (e.g. saccharides), `relaxed` for partially present clusters (e.g. certain types of NRPS), whereas `strict` will screen for well-defined clusters such as Ketosynthases.\n\nYou can see the rules for the levels of strictness [here](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/cluster_rules).\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--hmmdetection-strictness`", + "description": "Defines which level of strictness to use for HMM-based cluster detection.", + "help_text": "Levels of strictness correspond to screening different groups of 'how well-defined' clusters are. For example, `loose` will include screening for 'poorly defined' clusters (e.g. saccharides), `relaxed` for partially present clusters (e.g. certain types of NRPS), whereas `strict` will screen for well-defined clusters such as Ketosynthases.\n\nYou can see the rules for the levels of strictness [here](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/cluster_rules).\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--hmmdetection-strictness`", "fa_icon": "fas fa-search", "enum": ["relaxed", "strict", "loose"] }, "bgc_antismash_taxon": { "type": "string", "default": "bacteria", - "description": "Specify which taxonomic classification of input sequence to use", + "description": "Specify which taxonomic classification of input sequence to use.", "help_text": "This specifies which set of secondary metabolites to screen for, based on the taxon type the secondary metabolites are from.\n\nThis will run different pipelines depending on whether the input sequences are from bacteria or fungi.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--taxon`", "fa_icon": "fas fa-bacteria", "enum": ["bacteria", "fungi"] } }, - "fa_icon": "fas fa-tools", - "help_text": "The antibiotics and Secondary Metabolite Analysis SHell (antiSMASH) carries out a genome-wide screening, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genomes. \n\nDocumentation: https://antismash.secondarymetabolites.org/#!/about" + "fa_icon": "fas fa-tools" }, "bgc_deepbgc": { - "title": "BGC: deepBGC", + "title": "BGC: DeepBGC", "type": "object", - "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction", + "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction. More info: [DeepBGC documentation](https://github.com/Merck/deepbgc/tree/master/deepbgc)", "default": "", "properties": { "bgc_skip_deepbgc": { "type": "boolean", "fa_icon": "fas fa-ban", - "description": "Skip deepBGC during the BGC screening." + "description": "Skip DeepBGC during the BGC screening." }, - "bgc_deepbgc_database": { + "bgc_deepbgc_db": { "type": "string", - "fa_icon": "fas fa-layer-group", - "description": "Path to local deepBGC database folder." + "fa_icon": "fas fa-database", + "description": "Path to local DeepBGC database folder." }, "bgc_deepbgc_score": { "type": "number", @@ -1190,7 +1195,7 @@ "bgc_deepbgc_prodigalsinglemode": { "type": "boolean", "description": "Run DeepBGC's internal Prodigal step in `single` mode to restrict detecting genes to long contigs", - "help_text": "By default DeepBGC's Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--prodigal-meta-mode`", + "help_text": "By default DeepBGC's Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--prodigal-meta-mode`", "fa_icon": "fas fa-compress-alt" }, "bgc_deepbgc_mergemaxproteingap": { @@ -1243,12 +1248,12 @@ "help_text": "DeepBGC classification score threshold for assigning classes to BGCs.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--classifier-score`" } }, - "help_text": "DeepBGC screens for BGCs in bacterial and fungal genomes using deep learning.\n\nDocumentation: https://github.com/Merck/deepbgc/tree/master/deepbgc" + "fa_icon": "fas fa-bacteria" }, "bgc_gecco": { - "title": "BGC: gecco", + "title": "BGC: GECCO", "type": "object", - "description": "Biosynthetic gene cluster detection", + "description": "Biosynthetic gene cluster detection using Conditional Random Fields (CRFs). More info: [GECCO documentation](https://gecco.embl.de/)", "default": "", "properties": { "bgc_skip_gecco": { @@ -1267,7 +1272,7 @@ "default": 3, "description": "The minimum number of coding sequences a valid cluster must contain.", "fa_icon": "fas fa-align-right", - "help_text": "Specify the number of consecutive genes a hit must have to be considered a part of a possible BGC region during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--cds`" + "help_text": "Specify the number of consecutive genes a hit must have to be considered as part of a possible BGC region during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--cds`" }, "bgc_gecco_pfilter": { "type": "number", @@ -1281,7 +1286,7 @@ "default": 0.8, "description": "The probability threshold for cluster detection.", "fa_icon": "fas fa-angle-double-up", - "help_text": "Specify the minimum probability a predicted gene must have to be considered a part of a BGC during BGC extraction.\n\nReducing this value may increase number and length of hits, but will reduce the accuracy of the predictions.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--threshold`" + "help_text": "Specify the minimum probability a predicted gene must have to be considered as part of a BGC during BGC extraction.\n\nReducing this value may increase number and length of hits, but will reduce the accuracy of the predictions.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--threshold`" }, "bgc_gecco_edgedistance": { "type": "integer", @@ -1290,45 +1295,47 @@ "help_text": "The minimum number of annotated genes that must separate a possible BGC cluster from the edge. Edge clusters will still be included if they are longer. A lower number will increase the number of false positives on small contigs. Used during BGC extraction.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--edge-distance`", "fa_icon": "fas fa-ruler-horizontal" } - } + }, + "fa_icon": "fas fa-bacteria" }, "bgc_hmmsearch": { - "title": "BGC: HMMSearch", + "title": "BGC: hmmsearch", "type": "object", - "description": "Biosynthetic Gene Cluster detection based on predefined HMM models", + "description": "Biosynthetic Gene Cluster detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: [HMMER User's Guide](http://eddylab.org/software/hmmer/Userguide.pdf)", "default": "", "properties": { - "bgc_skip_hmmsearch": { + "bgc_run_hmmsearch": { "type": "boolean", - "description": "Skip HMMsearch during BGC-screening.", + "description": "Run hmmsearch during BGC screening.", + "help_text": "hmmsearch is not run by default because HMM model files must be provided by the user with the flag `bgc_hmmsearch_models`.", "fa_icon": "fas fa-ban" }, "bgc_hmmsearch_models": { "type": "string", "description": "Specify path to the BGC hmm model file(s) to search against. Must have quotes if wildcard used.", - "help_text": "HMMSearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--bgc_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check HMMER [documentation](http://hmmer.org/).", + "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter, e.g.:\n\n```\n--bgc_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-layer-group" }, "bgc_hmmsearch_savealignments": { "type": "boolean", - "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - HMMsearch: `-A`", + "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `-A`", "description": "Saves a multiple alignment of all significant hits to a file.", "fa_icon": "far fa-save" }, "bgc_hmmsearch_savetargets": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - HMMsearch: `--tblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch: `--tblout`", "description": "Save a simple tabular file summarising the per-target output.", "fa_icon": "far fa-save" }, "bgc_hmmsearch_savedomains": { "type": "boolean", - "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - HMMsearch:`--domtblout`", + "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch:`--domtblout`", "description": "Save a simple tabular file summarising the per-domain output.", "fa_icon": "far fa-save" } }, - "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check HMMER [documentation](http://hmmer.org/)." + "fa_icon": "fas fa-bacteria" }, "reporting": { "title": "Reporting", @@ -1340,8 +1347,8 @@ "type": "string", "default": "tsv", "enum": ["interactive", "tsv", "json"], - "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - HMMsearch: `-t`, `--summary_type`", - "description": "Specifies summary output format", + "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - hmmsearch: `-t`, `--summary_type`", + "description": "Specifies summary output format.", "fa_icon": "far fa-file-code" } }, @@ -1617,6 +1624,9 @@ { "$ref": "#/definitions/arg_abricate" }, + { + "$ref": "#/definitions/bgc_general_filters" + }, { "$ref": "#/definitions/bgc_antismash" }, @@ -1641,19 +1651,5 @@ { "$ref": "#/definitions/generic_options" } - ], - "properties": { - "bgc_mincontiglength": { - "type": "integer", - "default": 3000, - "fa_icon": "fas fa-ruler-horizontal", - "description": "Specify the minimum length of contigs that go into BGC screening.", - "help_text": "Specify the minimum length of contigs that go into BGC screening.\n\nIf BGC screening is turned on, nf-core/funcscan will generate for each input sample a second FASTA file of only contigs that are longer than the specified minimum length.\nThis is due to an (approximate) 'biological' minimum length that nucleotide sequences would need to have to code for a valid BGC (e.g. not on the edge of a contig), as well as to speeding up BGC screening sections of the pipeline by screening only meaningful contigs.\n\nNote this only affects BGCs. For ARG and AMPs no filtering is performed and all contigs are screened." - }, - "bgc_savefilteredcontigs": { - "type": "boolean", - "fa_icon": "fas fa-save", - "description": "Specify to save the length-filtered (unannotated) FASTAs used for BGC screening." - } - } + ] } diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index e6ecb6b1..a13b3e5b 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -65,8 +65,8 @@ workflow AMP { } // HMMSEARCH - if ( !params.amp_skip_hmmsearch ) { - if ( params.amp_hmmsearch_models ) { ch_amp_hmm_models = Channel.fromPath( params.amp_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --amp_hmmsearch_models! Please check input.') } + if ( params.amp_run_hmmsearch ) { + if ( params.amp_hmmsearch_models ) { ch_amp_hmm_models = Channel.fromPath( params.amp_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: HMM model files not found for --amp_hmmsearch_models! Please check input.') } ch_amp_hmm_models_meta = ch_amp_hmm_models .map { diff --git a/subworkflows/local/annotation.nf b/subworkflows/local/annotation.nf index db3b34f6..c1c8e332 100644 --- a/subworkflows/local/annotation.nf +++ b/subworkflows/local/annotation.nf @@ -68,9 +68,9 @@ workflow ANNOTATION { } else if ( params.annotation_tool == "bakta" ) { // BAKTA prepare download - if ( params.annotation_bakta_db_localpath ) { + if ( params.annotation_bakta_db ) { ch_bakta_db = Channel - .fromPath( params.annotation_bakta_db_localpath ) + .fromPath( params.annotation_bakta_db ) .first() } else { BAKTA_BAKTADBDOWNLOAD ( ) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 50a44fdf..3bc3c7df 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -85,21 +85,21 @@ workflow ARG { // RGI run if ( !params.arg_skip_rgi ) { - if ( !params.arg_rgi_database ) { + if ( !params.arg_rgi_db ) { // Download and untar CARD UNTAR_CARD ( [ [], file('https://card.mcmaster.ca/latest/data', checkIfExists: true) ] ) ch_versions = ch_versions.mix( UNTAR_CARD.out.versions ) - rgi_database = UNTAR_CARD.out.untar.map{ it[1] } + rgi_db = UNTAR_CARD.out.untar.map{ it[1] } } else { // Use user-supplied database - rgi_database = params.arg_rgi_database + rgi_db = params.arg_rgi_db } - RGI_CARDANNOTATION ( rgi_database ) + RGI_CARDANNOTATION ( rgi_db ) ch_versions = ch_versions.mix( RGI_CARDANNOTATION.out.versions ) RGI_MAIN ( fastas, RGI_CARDANNOTATION.out.db, [] ) @@ -112,11 +112,11 @@ workflow ARG { } // DeepARG prepare download - if ( !params.arg_skip_deeparg && params.arg_deeparg_data ) { + if ( !params.arg_skip_deeparg && params.arg_deeparg_db ) { ch_deeparg_db = Channel - .fromPath( params.arg_deeparg_data ) + .fromPath( params.arg_deeparg_db ) .first() - } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_data ) { + } else if ( !params.arg_skip_deeparg && !params.arg_deeparg_db ) { DEEPARG_DOWNLOADDATA( ) ch_versions = ch_versions.mix( DEEPARG_DOWNLOADDATA.out.versions ) ch_deeparg_db = DEEPARG_DOWNLOADDATA.out.db @@ -142,14 +142,14 @@ workflow ARG { // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_data_version ) + HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.json ) } // ABRicate run if ( !params.arg_skip_abricate ) { - abricate_dbdir = params.arg_abricate_localdbdir ? file(params.arg_abricate_localdbdir, checkIfExists: true) : [] + abricate_dbdir = params.arg_abricate_db ? file(params.arg_abricate_db, checkIfExists: true) : [] ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 99d371e0..61be2d40 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -36,14 +36,14 @@ workflow BGC { if ( !params.bgc_skip_antismash ) { // Check whether user supplies database and/or antismash directory. If not, obtain them via the module antismashlite/antismashlitedownloaddatabases. // Important for future maintenance: For CI tests, only the "else" option below is used. Both options should be tested locally whenever the antiSMASH module gets updated. - if ( params.bgc_antismash_databases && params.bgc_antismash_installationdirectory ) { + if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { ch_antismash_databases = Channel .fromPath( params.bgc_antismash_databases ) .first() ch_antismash_directory = Channel - .fromPath( params.bgc_antismash_installationdirectory ) + .fromPath( params.bgc_antismash_installdir ) .first() } else { @@ -95,10 +95,10 @@ workflow BGC { // DEEPBGC if ( !params.bgc_skip_deepbgc ) { - if ( params.bgc_deepbgc_database ) { + if ( params.bgc_deepbgc_db ) { ch_deepbgc_database = Channel - .fromPath( params.bgc_deepbgc_database ) + .fromPath( params.bgc_deepbgc_db ) .first() } else { DEEPBGC_DOWNLOAD() @@ -131,7 +131,7 @@ workflow BGC { } // HMMSEARCH - if ( !params.bgc_skip_hmmsearch ) { + if ( params.bgc_run_hmmsearch ) { if ( params.bgc_hmmsearch_models ) { ch_bgc_hmm_models = Channel.fromPath( params.bgc_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') } ch_bgc_hmm_models_meta = ch_bgc_hmm_models diff --git a/subworkflows/local/taxa_class.nf b/subworkflows/local/taxa_class.nf index 253ea704..d76e1dff 100644 --- a/subworkflows/local/taxa_class.nf +++ b/subworkflows/local/taxa_class.nf @@ -22,12 +22,12 @@ workflow TAXA_CLASS { // Download the ref db if not supplied by user // MMSEQS_DATABASE - if ( params.taxa_classification_mmseqs_databases_localpath != null ) { + if ( params.taxa_classification_mmseqs_db != null ) { ch_mmseqs_db = Channel - .fromPath( params.taxa_classification_mmseqs_databases_localpath ) + .fromPath( params.taxa_classification_mmseqs_db ) .first() } else { - MMSEQS_DATABASES ( params.taxa_classification_mmseqs_databases_id ) + MMSEQS_DATABASES ( params.taxa_classification_mmseqs_db_id ) ch_versions = ch_versions.mix( MMSEQS_DATABASES.out.versions ) ch_mmseqs_db = ( MMSEQS_DATABASES.out.database ) } diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index e2c26d1a..602429e8 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -141,18 +141,18 @@ workflow PIPELINE_COMPLETION { def validateInputParameters() { // Validate antiSMASH inputs // 1. Make sure that either both or none of the antiSMASH directories are supplied - if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") + if ( ( params.run_bgc_screening && !params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_db && !params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") // 2. If both are supplied: Exit if we have a name collision error - else if ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) { - antismash_database_dir = new File(params.bgc_antismash_databases) - antismash_install_dir = new File(params.bgc_antismash_installationdirectory) + else if ( params.run_bgc_screening && params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash ) { + antismash_database_dir = new File(params.bgc_antismash_db) + antismash_install_dir = new File(params.bgc_antismash_installdir) if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory: "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") } // 3. Give warning if not using container system assuming conda - if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } + if ( params.run_bgc_screening && ( !params.bgc_antismash_db || !params.bgc_antismash_installdir ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } } @@ -217,7 +217,7 @@ def toolCitationText() { !params.amp_skip_amplify ? "AMPlify (Li et al. 2022)," : "", !params.amp_skip_macrel ? "Macrel (Santos-Júnior et al. 2020)," : "", !params.amp_skip_ampir ? "ampir (Fingerhut et al. 2021)," : "", - !params.amp_skip_hmmsearch ? "HMMER (Eddy 2011)," : "", + params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the antimicrobial peptide screening tools were standardised and summarised with AMPcombi (Ibrahim and Perelo 2023)." ].join(' ').trim().replaceAll(", \\.", ".") @@ -236,7 +236,7 @@ def toolCitationText() { !params.bgc_skip_antismash ? "antiSMASH (Blin et al. 2021)," : "", !params.bgc_skip_deepbgc ? "deepBGC (Hannigan et al. 2019)," : "", !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", - !params.bgc_skip_hmmsearch ? "HMMER (Eddy 2011)," : "", + params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." ].join(' ').replaceAll(", +\\.", ".").trim() @@ -292,7 +292,7 @@ def toolBibliographyText() { def postprocessing_text = "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • " // Special as reused in multiple subworkflows, and we don't want to cause duplicates - def hmmsearch_text = ( params.run_amp_screening && !params.amp_skip_hmmsearch ) || (params.run_bgc_screening && !params.bgc_skip_hmmsearch) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" + def hmmsearch_text = ( params.run_amp_screening && params.amp_run_hmmsearch ) || ( params.run_bgc_screening && params.amp_run_hmmsearch ) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" def reference_text = [ preprocessing_text, diff --git a/workflows/check_contig_lengths.py b/workflows/check_contig_lengths.py new file mode 100644 index 00000000..823035ea --- /dev/null +++ b/workflows/check_contig_lengths.py @@ -0,0 +1,21 @@ +import sys + +f = sys.argv[1] + +longest_contig = 0 +shortest_contig = 0 + +with open(f) as f_handle: + for line in f_handle: + if not line.startswith(">"): + c_len = len(line) + print(c_len) + if c_len > longest_contig: + longest_contig = c_len + if shortest_contig == 0: + shortest_contig = c_len + elif c_len < shortest_contig: + shortest_contig = c_len + +print("Shortest contig: " + str(shortest_contig)) +print("Longest contig: " + str(longest_contig)) \ No newline at end of file diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index dd5028f8..31f2dfb9 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -122,7 +122,7 @@ workflow FUNCSCAN { */ // Some tools require annotated FASTAs - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) @@ -363,7 +363,7 @@ workflow FUNCSCAN { ) ) - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { ch_multiqc_files = ch_multiqc_files.mix( ANNOTATION.out.multiqc_files.collect{it[1]} ) } From d31aeb1a3a6a86224bbb7e1f98b8a8efb6300ac9 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 3 Jul 2024 10:18:03 +0200 Subject: [PATCH 227/341] Remove script file (was added by mistake) --- workflows/check_contig_lengths.py | 21 --------------------- 1 file changed, 21 deletions(-) delete mode 100644 workflows/check_contig_lengths.py diff --git a/workflows/check_contig_lengths.py b/workflows/check_contig_lengths.py deleted file mode 100644 index 823035ea..00000000 --- a/workflows/check_contig_lengths.py +++ /dev/null @@ -1,21 +0,0 @@ -import sys - -f = sys.argv[1] - -longest_contig = 0 -shortest_contig = 0 - -with open(f) as f_handle: - for line in f_handle: - if not line.startswith(">"): - c_len = len(line) - print(c_len) - if c_len > longest_contig: - longest_contig = c_len - if shortest_contig == 0: - shortest_contig = c_len - elif c_len < shortest_contig: - shortest_contig = c_len - -print("Shortest contig: " + str(shortest_contig)) -print("Longest contig: " + str(longest_contig)) \ No newline at end of file From d8bd49770e1847b7afa76b6f041f660999c836de Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 3 Jul 2024 13:20:22 +0200 Subject: [PATCH 228/341] Fix docker/singularity only antismash directory error when conda selected --- CHANGELOG.md | 1 + .../local/utils_nfcore_funcscan_pipeline/main.nf | 11 +++++++---- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 92d76abf..2b66a182 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,6 +28,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) +- [#392](https://github.com/nf-core/funcscan/pull/392) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) ### `Dependencies` diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index e2c26d1a..5d1829b6 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -139,12 +139,13 @@ workflow PIPELINE_COMPLETION { // Check and validate pipeline parameters // def validateInputParameters() { - // Validate antiSMASH inputs + // Validate antiSMASH inputs for containers // 1. Make sure that either both or none of the antiSMASH directories are supplied - if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") + if ( ['docker', 'singularity'].contains(workflow.containerEngine) && (( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash )) ) + error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") // 2. If both are supplied: Exit if we have a name collision error - else if ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) { + else if ( ['docker', 'singularity'].contains(workflow.containerEngine) && ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) { antismash_database_dir = new File(params.bgc_antismash_databases) antismash_install_dir = new File(params.bgc_antismash_installationdirectory) if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory: "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") @@ -152,7 +153,9 @@ def validateInputParameters() { // 3. Give warning if not using container system assuming conda - if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } + if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { + log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" + } } From 5c772ac9dd4545141404a5e9a0281598b12fd57b Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 3 Jul 2024 13:21:12 +0200 Subject: [PATCH 229/341] Actual CHGL message --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2b66a182..2510a73f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,7 +28,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) -- [#392](https://github.com/nf-core/funcscan/pull/392) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) +- [#392](https://github.com/nf-core/funcscan/pull/392) Fix a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) ### `Dependencies` From cad0614d7aba10d382a51101e16f0fae0377ae95 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Wed, 3 Jul 2024 13:49:28 +0000 Subject: [PATCH 230/341] Apply suggestions from code review [skip ci] --- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 5d1829b6..39a7c0b7 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -141,7 +141,7 @@ workflow PIPELINE_COMPLETION { def validateInputParameters() { // Validate antiSMASH inputs for containers // 1. Make sure that either both or none of the antiSMASH directories are supplied - if ( ['docker', 'singularity'].contains(workflow.containerEngine) && (( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash )) ) + if ( ['docker', 'singularity'].contains(workflow.containerEngine) && ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") // 2. If both are supplied: Exit if we have a name collision error From 4bdff2ced746ac382a1746da6aa675a1f1f14242 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 3 Jul 2024 17:17:05 +0200 Subject: [PATCH 231/341] Add preannotated tests --- CHANGELOG.md | 2 +- conf/test.config | 40 ++--- conf/test_pyrodigal.config | 33 ---- nextflow.config | 1 - subworkflows/local/bgc.nf | 14 +- .../{test_preannotated.test => test.nf.test} | 16 +- tests/test.nf.test.snap | 126 ++++++++++++++++ tests/test_bakta.nf.test | 12 +- tests/test_bakta.nf.test.snap | 32 ++-- ...igal.nf.test => test_preannotated.nf.test} | 35 ++++- tests/test_preannotated.nf.test.snap | 141 ++++++++++++++++++ tests/test_preannotated_bgc.nf.test | 73 +++++++++ tests/test_preannotated_bgc.nf.test.snap | 47 ++++++ tests/test_preannotated_bgc.test | 45 ------ tests/test_prokka.nf.test | 12 +- tests/test_prokka.nf.test.snap | 32 ++-- workflows/funcscan.nf | 8 +- 17 files changed, 490 insertions(+), 179 deletions(-) delete mode 100644 conf/test_pyrodigal.config rename tests/{test_preannotated.test => test.nf.test} (85%) create mode 100644 tests/test.nf.test.snap rename tests/{test_pyrodigal.nf.test => test_preannotated.nf.test} (73%) create mode 100644 tests/test_preannotated.nf.test.snap create mode 100644 tests/test_preannotated_bgc.nf.test create mode 100644 tests/test_preannotated_bgc.nf.test.snap delete mode 100644 tests/test_preannotated_bgc.test diff --git a/CHANGELOG.md b/CHANGELOG.md index 3202c20a..629fcf1e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) -- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level; skip hmmmsearch by default to not crash pipeline if user provides no HMM files; update database parameters. (by @jfy133, @jasmezz) +- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level, fix pre-annotated BGC input handling. (by @jfy133, @jasmezz) ### `Fixed` diff --git a/conf/test.config b/conf/test.config index 16576fce..907bdd69 100644 --- a/conf/test.config +++ b/conf/test.config @@ -11,39 +11,23 @@ */ params { - config_profile_name = 'Test profile - preannotated input and taxonomic classification' - config_profile_description = 'Minimal test dataset to check taxonomic classification workflow with pre-annotated input data' + config_profile_name = 'AMP/ARG Pyrodigal test profile' + config_profile_description = 'Minimal test dataset to check pipeline function' // Limit resources so that this can run on GitHub Actions max_cpus = 2 - max_memory = '14.GB' + max_memory = '8.GB' max_time = '6.h' // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' - - run_taxa_classification = true - annotation_tool = 'pyrodigal' - - run_arg_screening = true - arg_skip_deeparg = true - arg_skip_amrfinderplus = true - - run_amp_screening = true - amp_run_hmmsearch = true - - run_bgc_screening = true - bgc_mincontiglength = 1000 - bgc_savefilteredcontigs = true - bgc_skip_deepbgc = true - bgc_antismash_contigminlength = 1000 - bgc_run_hmmsearch = true -} + input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' + + annotation_tool = 'pyrodigal' + + run_arg_screening = true + arg_fargene_hmmmodel = 'class_a,class_b_1_2' -process { - withName: MMSEQS_DATABASES { - memory = '14.GB' - } + run_amp_screening = true + amp_run_hmmsearch = true + amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' } diff --git a/conf/test_pyrodigal.config b/conf/test_pyrodigal.config deleted file mode 100644 index 108498f7..00000000 --- a/conf/test_pyrodigal.config +++ /dev/null @@ -1,33 +0,0 @@ -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for running minimal tests -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Defines input files and everything required to run a fast and simple pipeline test. - - Use as follows: - nextflow run nf-core/funcscan -profile test_pyrodigal, --outdir - ----------------------------------------------------------------------------------------- -*/ - -params { - config_profile_name = 'AMP/ARG Pyrodigal test profile' - config_profile_description = 'Minimal test dataset to check pipeline function' - - // Limit resources so that this can run on GitHub Actions - max_cpus = 2 - max_memory = '8.GB' - max_time = '6.h' - - // Input data - input = params.pipelines_testdata_base_path + 'funcscan/samplesheet_reduced.csv' - - annotation_tool = 'pyrodigal' - - run_arg_screening = true - arg_fargene_hmmmodel = 'class_a,class_b_1_2' - - run_amp_screening = true - amp_run_hmmsearch = true - amp_hmmsearch_models = params.pipelines_testdata_base_path + 'funcscan/hmms/mybacteriocin.hmm' -} diff --git a/nextflow.config b/nextflow.config index 5e362984..6e8dd0ce 100644 --- a/nextflow.config +++ b/nextflow.config @@ -373,7 +373,6 @@ profiles { test { includeConfig 'conf/test.config' } test_bakta { includeConfig 'conf/test_bakta.config' } test_prokka { includeConfig 'conf/test_prokka.config' } - test_pyrodigal { includeConfig 'conf/test_pyrodigal.config' } test_bgc_bakta { includeConfig 'conf/test_bgc_bakta.config' } test_bgc_prokka { includeConfig 'conf/test_bgc_prokka.config' } test_bgc_pyrodigal { includeConfig 'conf/test_bgc_pyrodigal.config' } diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 61be2d40..bba68e70 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -38,8 +38,8 @@ workflow BGC { // Important for future maintenance: For CI tests, only the "else" option below is used. Both options should be tested locally whenever the antiSMASH module gets updated. if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { - ch_antismash_databases = Channel - .fromPath( params.bgc_antismash_databases ) + ch_antismash_db = Channel + .fromPath( params.bgc_antismash_db ) .first() ch_antismash_directory = Channel @@ -64,13 +64,13 @@ workflow BGC { ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES ( UNTAR_CSS.out.untar.map{ it[1] }, UNTAR_DETECTION.out.untar.map{ it[1] }, UNTAR_MODULES.out.untar.map{ it[1] } ) ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions ) - ch_antismash_databases = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database + ch_antismash_db = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database ch_antismash_directory = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir } - ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) + ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_db, ch_antismash_directory, [] ) ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) ch_antismashresults = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir @@ -97,16 +97,16 @@ workflow BGC { if ( !params.bgc_skip_deepbgc ) { if ( params.bgc_deepbgc_db ) { - ch_deepbgc_database = Channel + ch_deepbgc_db = Channel .fromPath( params.bgc_deepbgc_db ) .first() } else { DEEPBGC_DOWNLOAD() - ch_deepbgc_database = DEEPBGC_DOWNLOAD.out.db + ch_deepbgc_db = DEEPBGC_DOWNLOAD.out.db ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) } - DEEPBGC_PIPELINE ( gbks, ch_deepbgc_database) + DEEPBGC_PIPELINE ( gbks, ch_deepbgc_db ) ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) } diff --git a/tests/test_preannotated.test b/tests/test.nf.test similarity index 85% rename from tests/test_preannotated.test rename to tests/test.nf.test index 661901a4..df4125f7 100644 --- a/tests/test_preannotated.test +++ b/tests/test.nf.test @@ -4,9 +4,9 @@ nextflow_pipeline { script "main.nf" tag "pipeline" tag "nfcore_funcscan" - tag "test_preannotated" + tag "test" - test("test_preannotated_profile") { + test("test_profile") { when { params { @@ -22,16 +22,16 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1") ).match("amplify") }, // HMMsearch diff --git a/tests/test.nf.test.snap b/tests/test.nf.test.snap new file mode 100644 index 00000000..9762baf5 --- /dev/null +++ b/tests/test.nf.test.snap @@ -0,0 +1,126 @@ +{ + "hamronization_summarize": { + "content": [ + "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.641163055" + }, + "abricate": { + "content": [ + "sample_1.txt:md5,69af3321b0bc808b7ef85f102395736f", + "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.590739146" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.625398198" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.614473482" + }, + "deeparg_tsv_ARG": { + "content": [ + "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", + "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", + "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", + "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.575881231" + }, + "ampir": { + "content": [ + true, + true, + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.512274661" + }, + "ampcombi_logfiles": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.560675596" + }, + "amplify": { + "content": [ + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.522977776" + }, + "macrel": { + "content": [ + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.525854315" + }, + "amrfinderplus": { + "content": [ + "sample_1.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", + "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T11:01:38.603392278" + } +} \ No newline at end of file diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test index 1e2ce03f..36ca12be 100644 --- a/tests/test_bakta.nf.test +++ b/tests/test_bakta.nf.test @@ -22,16 +22,16 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1") ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1") ).match("amplify") }, // HMMsearch diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap index ea6eb500..0c167dde 100644 --- a/tests/test_bakta.nf.test.snap +++ b/tests/test_bakta.nf.test.snap @@ -7,7 +7,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.879178298" + "timestamp": "2024-07-03T11:10:03.320498194" }, "abricate": { "content": [ @@ -18,7 +18,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.832419582" + "timestamp": "2024-07-03T11:10:03.261118633" }, "fargene": { "content": [ @@ -31,7 +31,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.867033451" + "timestamp": "2024-07-03T11:10:03.30812705" }, "rgi": { "content": [ @@ -42,7 +42,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.855575567" + "timestamp": "2024-07-03T11:10:03.292595392" }, "deeparg_tsv_ARG": { "content": [ @@ -55,20 +55,20 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.819443392" + "timestamp": "2024-07-03T11:10:03.245901486" }, "ampir": { "content": [ - "sample_1.ampir.tsv:md5,3954b492f129cbee5bced9ee06a05251", - "sample_1.ampir.faa:md5,8fb90d4b5ae584b7495fbd347bd4920f", - "sample_2.ampir.tsv:md5,dfd10c415df2a38a9d9945e5efa6b915", - "sample_2.ampir.faa:md5,e6b575851223e2c7654ed483e301b16d" + false, + false, + false, + false ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.754303161" + "timestamp": "2024-07-03T11:10:03.19218768" }, "ampcombi_logfiles": { "content": [ @@ -80,18 +80,18 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.807034543" + "timestamp": "2024-07-03T11:10:03.230099612" }, "amplify": { "content": [ - "sample_1.amplify.tsv:md5,2433bc0083fc363c24c014379fc18ec8", - "sample_2.amplify.tsv:md5,1e67c5c5ced983c69e10bdf6c2e21f50" + false, + false ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.772731103" + "timestamp": "2024-07-03T11:10:03.204985783" }, "macrel": { "content": [ @@ -110,7 +110,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.784027774" + "timestamp": "2024-07-03T11:10:03.208256804" }, "amrfinderplus": { "content": [ @@ -121,6 +121,6 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T13:50:58.844143835" + "timestamp": "2024-07-03T11:10:03.276435739" } } \ No newline at end of file diff --git a/tests/test_pyrodigal.nf.test b/tests/test_preannotated.nf.test similarity index 73% rename from tests/test_pyrodigal.nf.test rename to tests/test_preannotated.nf.test index 3b204927..0528ba35 100644 --- a/tests/test_pyrodigal.nf.test +++ b/tests/test_preannotated.nf.test @@ -4,9 +4,9 @@ nextflow_pipeline { script "main.nf" tag "pipeline" tag "nfcore_funcscan" - tag "test_pyrodigal" + tag "test_preannotated" - test("test_pyrodigal_profile") { + test("test_preannotated_profile") { when { params { @@ -25,31 +25,40 @@ nextflow_pipeline { path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa"), + path("$outputDir/amp/ampir/sample_3/sample_3.ampir.tsv"), + path("$outputDir/amp/ampir/sample_3/sample_3.ampir.faa") ).match("ampir") }, // AMPlify { assert snapshot( path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") + path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv"), + path("$outputDir/amp/amplify/sample_3/sample_3.amplify.tsv") ).match("amplify") }, // HMMsearch { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_3/sample_3_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, // Macrel { assert snapshot( path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_3.macrel/sample_3.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_3.macrel/sample_3.macrel.all_orfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_3.macrel/sample_3.macrel.prediction.gz"), path("$outputDir/amp/macrel/sample_1.macrel/README.md"), - path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_2.macrel/README.md"), + path("$outputDir/amp/macrel/sample_3.macrel/README.md"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_3.macrel/sample_3.macrel_log.txt") ).match("macrel") }, // AMPcombi @@ -64,42 +73,52 @@ nextflow_pipeline { { assert snapshot( path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), + path("$outputDir/arg/deeparg/sample_3/sample_3.align.daa.tsv"), path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG") + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG"), + path("$outputDir/arg/deeparg/sample_3/sample_3.mapping.ARG") ).match("deeparg_tsv_ARG") }, { assert file("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, + { assert file("$outputDir/arg/deeparg/sample_3/sample_3.align.daa").name }, { assert path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.potential.ARG").text.contains("#ARG") }, { assert path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.potential.ARG").text.contains("#ARG") }, + { assert path("$outputDir/arg/deeparg/sample_3/sample_3.mapping.potential.ARG").text.contains("#ARG") }, // ABRicate { assert snapshot( path("$outputDir/arg/abricate/sample_1/sample_1.txt"), path("$outputDir/arg/abricate/sample_2/sample_2.txt"), + path("$outputDir/arg/abricate/sample_3/sample_3.txt") ).match("abricate") }, // AMRFinderPlus { assert snapshot( path("$outputDir/arg/amrfinderplus/sample_1/sample_1.tsv"), path("$outputDir/arg/amrfinderplus/sample_2/sample_2.tsv"), + path("$outputDir/arg/amrfinderplus/sample_3/sample_3.tsv") ).match("amrfinderplus") }, // RGI { assert snapshot( path("$outputDir/arg/rgi/sample_1/sample_1.txt"), path("$outputDir/arg/rgi/sample_2/sample_2.txt"), + path("$outputDir/arg/rgi/sample_3/sample_3.txt") ).match("rgi") }, // fARGene { assert snapshot( path("$outputDir/arg/fargene/sample_1/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/sample_3/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") + path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt"), + path("$outputDir/arg/fargene/sample_3/class_b_1_2/results_summary.txt") ).match("fargene") }, { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, + { assert path("$outputDir/arg/fargene/sample_3/fargene_analysis.log").text.contains("fARGene is done.") }, // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap new file mode 100644 index 00000000..7ed1a954 --- /dev/null +++ b/tests/test_preannotated.nf.test.snap @@ -0,0 +1,141 @@ +{ + "hamronization_summarize": { + "content": [ + "hamronization_combined_report.tsv:md5,2be1f41b31332ad53d805728086ea68f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:11.117205342" + }, + "abricate": { + "content": [ + "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", + "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", + "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:10.97423836" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:11.083101728" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", + "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", + "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:11.047631262" + }, + "deeparg_tsv_ARG": { + "content": [ + "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", + "sample_2.align.daa.tsv:md5,1092ecd3cd6931653168b46c7afeb9e3", + "sample_3.align.daa.tsv:md5,b79070fe26acd1a10ae3aaf06b0d5901", + "sample_1.mapping.ARG:md5,48d5720c2a0462068ad481be0ef36602", + "sample_2.mapping.ARG:md5,c2dc8fb15006d6e8e1adf968c28c93ba", + "sample_3.mapping.ARG:md5,280a07d7f2b17799046c58c4d614d517" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:10.932863587" + }, + "ampir": { + "content": [ + "sample_1.ampir.tsv:md5,1cf2bd9f581338ed5766ad7068a13004", + "sample_1.ampir.faa:md5,ab02c6e9c5f36ba9c31af97f95f9c317", + "sample_2.ampir.tsv:md5,c25ea2ac6198cafde34656ab8d46d988", + "sample_2.ampir.faa:md5,12826875bd18623da78770187a7bbd2c", + "sample_3.ampir.tsv:md5,7ddcc960133e29500541d4a99e162d5c", + "sample_3.ampir.faa:md5,0a36691485930a1b77c4b68a738fd98d" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:10.782407328" + }, + "ampcombi_logfiles": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:10.893446749" + }, + "amplify": { + "content": [ + "sample_1.amplify.tsv:md5,33b89bbe9a1f445eeca3200b394dd8c8", + "sample_2.amplify.tsv:md5,9580aa8051bcf6618805c032e89bb3ae", + "sample_3.amplify.tsv:md5,98087dced04c11225c8a8d322f972994" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:10.817235023" + }, + "macrel": { + "content": [ + "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", + "sample_2.macrel.smorfs.faa.gz:md5,e055dd2a9e44f3dcaa8af7198600349c", + "sample_3.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", + "sample_1.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", + "sample_2.macrel.all_orfs.faa.gz:md5,e75e434a30922d80169d0666fd07e446", + "sample_3.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", + "sample_1.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", + "sample_2.macrel.prediction.gz:md5,06f7ce99cfe6f364d38743aae094402a", + "sample_3.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_3.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:10.837804995" + }, + "amrfinderplus": { + "content": [ + "sample_1.tsv:md5,29cfb6f34f420d802eda95c6d9daa361", + "sample_2.tsv:md5,d9b6565167d603a1f07cff2374db8eb2", + "sample_3.tsv:md5,29cfb6f34f420d802eda95c6d9daa361" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T16:02:11.011314163" + } +} \ No newline at end of file diff --git a/tests/test_preannotated_bgc.nf.test b/tests/test_preannotated_bgc.nf.test new file mode 100644 index 00000000..0e9ca618 --- /dev/null +++ b/tests/test_preannotated_bgc.nf.test @@ -0,0 +1,73 @@ +nextflow_pipeline { + + name "Test pipeline: NFCORE_FUNCSCAN" + script "main.nf" + tag "pipeline" + tag "nfcore_funcscan" + tag "test_preannotated_bgc" + + test("test_preannotated_bgc_profile") { + + when { + params { + outdir = "$outputDir" + } + } + + then { + assertAll( + { assert workflow.success }, + { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, + { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + + // antiSMASH + { assert snapshot( + path("$outputDir/bgc/antismash/sample_1/css"), + path("$outputDir/bgc/antismash/sample_2/css"), + path("$outputDir/bgc/antismash/sample_3/css") + ).match("antismash_css") }, // parts of channel: html_accessory_files + { assert path("$outputDir/bgc/antismash/sample_1/sample_1.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert path("$outputDir/bgc/antismash/sample_1/sample_1.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_1/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_1/regions.js").text.contains('PROKKA_859') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_1/sample_1.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('PROKKA_859') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + { assert path("$outputDir/bgc/antismash/sample_3/sample_3.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input + { assert path("$outputDir/bgc/antismash/sample_3/sample_3.zip").exists() }, // channel: zip + { assert path("$outputDir/bgc/antismash/sample_3/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html + { assert path("$outputDir/bgc/antismash/sample_3/regions.js").text.contains('NODE_1328_length_3730_cov_3.647347') }, // channel: json_sideloading + { assert path("$outputDir/bgc/antismash/sample_3/sample_3.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log + + // DeepBGC + { assert snapshot( + path("$outputDir/bgc/deepbgc/sample_1/sample_1.bgc.gbk"), + path("$outputDir/bgc/deepbgc/sample_2/sample_2.bgc.gbk"), + path("$outputDir/bgc/deepbgc/sample_3/sample_3.bgc.gbk") + ).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk + { assert path("$outputDir/bgc/deepbgc/sample_1/sample_1.antismash.json").text.contains("Putative BGCs predicted using DeepBGC") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_1/LOG.txt").text.contains('Saved DeepBGC result to:') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_1/sample_1.full.gbk").text.contains('1 ttcgccagga gtggcgaagc gatgcgaggt') }, // channel: full_gbk + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("Putative BGCs predicted using DeepBGC") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to:') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk + { assert path("$outputDir/bgc/deepbgc/sample_3/sample_3.antismash.json").text.contains("NODE_1328_length_3730_cov_3.647347") }, // channel: json + { assert path("$outputDir/bgc/deepbgc/sample_3/LOG.txt").text.contains('Saved DeepBGC result to:') }, // channel: log + { assert path("$outputDir/bgc/deepbgc/sample_3/sample_3.full.gbk").text.contains('1 tgaatctgtt ttaaagcaaa ttgatctcgc') }, // channel: full_gbk + + // GECCO + { assert snapshot( + path("$outputDir/bgc/gecco/sample_1/sample_1.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_1/sample_1.features.tsv"), // channel: features + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), // channel: features + path("$outputDir/bgc/gecco/sample_3/sample_3.genes.tsv"), // channel: genes + path("$outputDir/bgc/gecco/sample_3/sample_3.features.tsv") // channel: features + ).match("gecco") } + ) + } + } +} diff --git a/tests/test_preannotated_bgc.nf.test.snap b/tests/test_preannotated_bgc.nf.test.snap new file mode 100644 index 00000000..b2bb672d --- /dev/null +++ b/tests/test_preannotated_bgc.nf.test.snap @@ -0,0 +1,47 @@ +{ + "antismash_css": { + "content": [ + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ], + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ], + [ + "bacteria.css:md5,39c0ca9cbc64cb824dc958b26b5b4ab8" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T17:16:00.343547789" + }, + "deepbgc_bgc_gbk": { + "content": [ + "sample_1.bgc.gbk:md5,e50e429959e9c4bf0c4b97d9dcd54a08", + "sample_2.bgc.gbk:md5,effe3cfc91772eb4e4b50ac46f13a941", + "sample_3.bgc.gbk:md5,c9028aca1282b314d296091e1f0b8e52" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T17:16:00.388012579" + }, + "gecco": { + "content": [ + "sample_1.genes.tsv:md5,804af8236a7148baf8919e3acf30947d", + "sample_1.features.tsv:md5,a84d59fd63e2593dc5872b4f9bb268b2", + "sample_2.genes.tsv:md5,5a2b20c5c1cd821a2af405229c4c0f78", + "sample_2.features.tsv:md5,579a27490188f5bc47a4deb4d1d1b8dc", + "sample_3.genes.tsv:md5,6874723404b3326f0f73e59f03b96837", + "sample_3.features.tsv:md5,490f98655089b3c73f88b93347cca465" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-03T17:16:00.44526019" + } +} \ No newline at end of file diff --git a/tests/test_preannotated_bgc.test b/tests/test_preannotated_bgc.test deleted file mode 100644 index 7df03f39..00000000 --- a/tests/test_preannotated_bgc.test +++ /dev/null @@ -1,45 +0,0 @@ -nextflow_pipeline { - - name "Test pipeline: NFCORE_FUNCSCAN" - script "main.nf" - tag "pipeline" - tag "nfcore_funcscan" - tag "test_preannotated_bgc" - - test("test_preannotated_bgc_profile") { - - when { - params { - outdir = "$outputDir" - } - } - - then { - assertAll( - { assert workflow.success }, - { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, - { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, - - // antiSMASH - { assert path("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##") }, // channel: gbk_input - { assert snapshot(path("$outputDir/bgc/antismash/sample_2/css")).match("antismash_css") }, // parts of channel: html_accessory_files - { assert path("$outputDir/bgc/antismash/sample_2/sample_2.zip").exists() }, // channel: zip - { assert path("$outputDir/bgc/antismash/sample_2/index.html").text.contains("https://antismash.secondarymetabolites.org/") }, // channel: html - { assert path("$outputDir/bgc/antismash/sample_2/regions.js").text.contains('NODE_861_length_4516_cov') }, // channel: json_sideloading - { assert path("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") }, // channel: log - - // DeepBGC - { assert snapshot(path("$outputDir/bgc/deepbgc/sample_2/sample_2.bgc.gbk")).match("deepbgc_bgc_gbk") }, // channel: bgc_gbk - { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.antismash.json").text.contains("NODE_861_length_4516_cov_2.736606") }, // channel: json - { assert path("$outputDir/bgc/deepbgc/sample_2/LOG.txt").text.contains('Saved DeepBGC result to: sample_2') }, // channel: log - { assert path("$outputDir/bgc/deepbgc/sample_2/sample_2.full.gbk").text.contains('1 aaggggtatg gagcagcgac gtctacccgt') }, // channel: full_gbk - - // GECCO - { assert snapshot( - path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), // channel: genes - path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv") // channel: features - ).match("gecco") } - ) - } - } -} diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index b39407ad..c1d4097d 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -22,16 +22,16 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa") + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1") ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv") + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1") ).match("amplify") }, // HMMsearch diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap index 752c628f..bdb6fb22 100644 --- a/tests/test_prokka.nf.test.snap +++ b/tests/test_prokka.nf.test.snap @@ -7,7 +7,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.634478107" + "timestamp": "2024-07-03T11:06:45.990722943" }, "abricate": { "content": [ @@ -18,7 +18,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.565623351" + "timestamp": "2024-07-03T11:06:45.941179691" }, "fargene": { "content": [ @@ -31,7 +31,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.619183937" + "timestamp": "2024-07-03T11:06:45.978326519" }, "rgi": { "content": [ @@ -42,7 +42,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.604862932" + "timestamp": "2024-07-03T11:06:45.964420301" }, "deeparg_tsv_ARG": { "content": [ @@ -55,20 +55,20 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.543230941" + "timestamp": "2024-07-03T11:06:45.928505029" }, "ampir": { "content": [ - "sample_1.ampir.tsv:md5,77e9ed892f8a2783248ac015a30671fd", - "sample_1.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", - "sample_2.ampir.tsv:md5,d426c2662bde91dd581377aaef189d38", - "sample_2.ampir.faa:md5,53e3bd83815fdab4974d943e8fe64b9c" + false, + false, + false, + false ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.460611446" + "timestamp": "2024-07-03T11:06:45.879791305" }, "ampcombi_logfiles": { "content": [ @@ -80,18 +80,18 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.5216115" + "timestamp": "2024-07-03T11:06:45.914363724" }, "amplify": { "content": [ - "sample_1.amplify.tsv:md5,cc87ab238978f1ab20179bd63057323e", - "sample_2.amplify.tsv:md5,a452acb268aaa97f08c7896567c143db" + false, + false ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.47570837" + "timestamp": "2024-07-03T11:06:45.889521968" }, "macrel": { "content": [ @@ -110,7 +110,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.486210507" + "timestamp": "2024-07-03T11:06:45.892460736" }, "amrfinderplus": { "content": [ @@ -121,6 +121,6 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T18:46:33.583863983" + "timestamp": "2024-07-03T11:06:45.952983609" } } \ No newline at end of file diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 112ada2b..8d966e4e 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -135,9 +135,9 @@ workflow FUNCSCAN { } // Mix back the preannotated samples with the newly annotated ones - ch_prepped_input = ch_intermediate_input.preannotated - .mix( ch_new_annotation ) + ch_prepped_input = ch_new_annotation .filter { meta, fasta, faa, gbk -> meta.category != 'long' } + .mix( ch_intermediate_input.preannotated ) .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] @@ -147,9 +147,9 @@ workflow FUNCSCAN { if ( params.run_bgc_screening ){ - ch_prepped_input_long = ch_intermediate_input.preannotated - .mix( ch_new_annotation ) + ch_prepped_input_long = ch_new_annotation .filter { meta, fasta, faa, gbk -> meta.category == 'long'} + .mix(ch_intermediate_input.preannotated) .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] From 1f617a55051265af535bc2e16b3668104f777d5a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 3 Jul 2024 17:40:14 +0200 Subject: [PATCH 232/341] Fix linting/missed merge conflict --- .../utils_nfcore_funcscan_pipeline/main.nf | 22 ++++--------------- 1 file changed, 4 insertions(+), 18 deletions(-) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 17e129b7..ff0befd0 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -141,35 +141,21 @@ workflow PIPELINE_COMPLETION { def validateInputParameters() { // Validate antiSMASH inputs for containers // 1. Make sure that either both or none of the antiSMASH directories are supplied -<<<<<<< nf-test-conversion - if ( ( params.run_bgc_screening && !params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_db && !params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") + if ( ['docker', 'singularity'].contains(workflow.containerEngine) && ( ( params.run_bgc_screening && !params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_db && !params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) ) + error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") // 2. If both are supplied: Exit if we have a name collision error - else if ( params.run_bgc_screening && params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash ) { + else if ( ['docker', 'singularity'].contains(workflow.containerEngine) && ( params.run_bgc_screening && params.bgc_antismash_db && params.bgc_antismash_installdir && !params.bgc_skip_antismash ) ) { antismash_database_dir = new File(params.bgc_antismash_db) antismash_install_dir = new File(params.bgc_antismash_installdir) -======= - if ( ['docker', 'singularity'].contains(workflow.containerEngine) && ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) ) - error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).") - - // 2. If both are supplied: Exit if we have a name collision error - else if ( ['docker', 'singularity'].contains(workflow.containerEngine) && ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) { - antismash_database_dir = new File(params.bgc_antismash_databases) - antismash_install_dir = new File(params.bgc_antismash_installationdirectory) ->>>>>>> dev if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory: "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory: " + antismash_install_dir.parent + "/antismash_dir") } // 3. Give warning if not using container system assuming conda -<<<<<<< nf-test-conversion - if ( params.run_bgc_screening && ( !params.bgc_antismash_db || !params.bgc_antismash_installdir ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } -======= - if ( params.run_bgc_screening && ( !params.bgc_antismash_databases || !params.bgc_antismash_installationdirectory ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { + if ( params.run_bgc_screening && ( !params.bgc_antismash_db || !params.bgc_antismash_installdir ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } ->>>>>>> dev - } // From f0b6887d2f6a8b202172c21efb544e0c0b387c19 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 10:29:42 +0200 Subject: [PATCH 233/341] Add fix, update changelog --- CHANGELOG.md | 3 ++- workflows/funcscan.nf | 8 ++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2510a73f..a1ff707a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,7 +28,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) -- [#392](https://github.com/nf-core/funcscan/pull/392) Fix a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) +- [#392](https://github.com/nf-core/funcscan/pull/392) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) +- [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) ### `Dependencies` diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index dd5028f8..6b99a448 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -135,9 +135,9 @@ workflow FUNCSCAN { } // Mix back the preannotated samples with the newly annotated ones - ch_prepped_input = ch_intermediate_input.preannotated - .mix( ch_new_annotation ) + ch_prepped_input = ch_new_annotation .filter { meta, fasta, faa, gbk -> meta.category != 'long' } + .mix( ch_intermediate_input.preannotated ) .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] @@ -147,9 +147,9 @@ workflow FUNCSCAN { if ( params.run_bgc_screening ){ - ch_prepped_input_long = ch_intermediate_input.preannotated - .mix( ch_new_annotation ) + ch_prepped_input_long = ch_new_annotation .filter { meta, fasta, faa, gbk -> meta.category == 'long'} + .mix( ch_intermediate_input.preannotated ) .multiMap { meta, fasta, faa, gbk -> fastas: [meta, fasta] From 29469721593d1ae17e268d3c1d4ee52fcecb4f77 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 4 Jul 2024 08:46:56 +0000 Subject: [PATCH 234/341] Apply suggestions from code review Co-authored-by: James A. Fellows Yates --- CHANGELOG.md | 3 ++- docs/usage.md | 2 +- nextflow.config | 2 +- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 2 +- 4 files changed, 5 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 60002616..fce38933 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,7 +28,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) -- [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated all "database" parameters, updated docs. (by @jasmezz) +- [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) +- [#391](https://github.com/nf-core/funcscan/pull/391) Unified all "database" parameters. (by @jasmezz) ### `Dependencies` diff --git a/docs/usage.md b/docs/usage.md index f7c675b3..f9c5eac1 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -162,7 +162,7 @@ This requires supplying a list of HMM files ending in `.hmm`, that have models f You should place all HMMs in a directory, supply them to the AMP or BGC workflow and switch hmmsearch on like: ```bash ---amp_run_hmmsearch --amp_hmmsearch_models '////*.hmm' +--amp_run_hmmsearch --amp_hmmsearch_models "////*.hmm" ``` ### AMPcombi diff --git a/nextflow.config b/nextflow.config index db38b934..fbaec56d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -207,7 +207,7 @@ params { bgc_antismash_taxon = 'bacteria' bgc_skip_deepbgc = false - bgc_deepbgc_db = null + bgc_deepbgc_db = null bgc_deepbgc_score = 0.5 bgc_deepbgc_prodigalsinglemode = false bgc_deepbgc_mergemaxproteingap = 0 diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 602429e8..a73c7a0d 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -236,7 +236,7 @@ def toolCitationText() { !params.bgc_skip_antismash ? "antiSMASH (Blin et al. 2021)," : "", !params.bgc_skip_deepbgc ? "deepBGC (Hannigan et al. 2019)," : "", !params.bgc_skip_gecco ? "GECCO (Carroll et al. 2021)," : "", - params.amp_run_hmmsearch ? "HMMER (Eddy 2011)," : "", + params.bgc_run_hmmsearch ? "HMMER (Eddy 2011)," : "", ". The output from the biosynthetic gene cluster screening tools were standardised and summarised with comBGC (Frangenberg et al. 2023)." ].join(' ').replaceAll(", +\\.", ".").trim() From ecb04e04b2c3e995c8320ef94d241abccfe7bc76 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Thu, 4 Jul 2024 08:50:02 +0000 Subject: [PATCH 235/341] Apply suggestions from code review Co-authored-by: James A. Fellows Yates --- nextflow_schema.json | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index b604af64..3917e4f3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -19,8 +19,8 @@ "schema": "assets/schema_input.json", "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", - "description": "Path to comma-separated file containing sample names and paths to corresponding FASTA files.", - "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing `sample name` and `path/to/your/contigs.fasta`. Use this parameter to specify its location. It has to be a comma-separated file with a header row (`sample,fasta` or `sample,fasta,protein,gbk`) and 2 or 4 (as specified by header row). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", + "description": "Path to comma-separated file containing sample names and paths to corresponding FASTA files, and optional annotation files.", + "help_text": "Before running the pipeline, you will need to create a design file with information about the samples to be scanned by nf-core/funcscan, containing at a minimum sample names and paths to contigs. Use this parameter to specify its location. It has to be a two or four column comma-separated file with a header row (`sample,fasta` or `sample,fasta,protein,gbk`). See [usage docs](https://nf-co.re/funcscan/usage#samplesheet-input).", "fa_icon": "fas fa-file-csv" }, "outdir": { @@ -31,7 +31,7 @@ }, "email": { "type": "string", - "description": "E-mail address for completion summary.", + "description": "Email address for completion summary.", "fa_icon": "fas fa-envelope", "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" @@ -146,7 +146,7 @@ "taxa_classification_mmseqs_taxonomy_taxlineage": { "type": "integer", "default": 1, - "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_...., while a value of '2' adds a column with the full NCBI taxids lineage,e.g. 1324;2345;4546;5345. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--tax-lineage`", + "help_text": "This flag specifies whether the taxonomic lineage should be included in the output `.tsv` file. The taxonomic lineage is obtained from the internal module of `mmseqs/taxonomy` that infers the last common ancestor to classify the taxonomy. A value of '0' writes no taxonomic lineage, a value of '1' adds a column with the full lineage names prefixed with abbreviation of the lineage level, e.g. `k_Prokaryotes;p_Bacteroidetes;c_....;o_....;f_....;g_....;s_....,` while a value of '2' adds a column with the full NCBI taxids lineage,e.g. `1324;2345;4546;5345`. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy: `--tax-lineage`", "description": "Specify whether to include or remove the taxonomic lineage.", "fa_icon": "fab fa-audible" }, @@ -212,8 +212,8 @@ "annotation_bakta_db": { "type": "string", "fa_icon": "fas fa-database", - "description": "Specify a path to a BAKTA database.", - "help_text": "If a local database shall be provided, specify the path to that database which is prepared in a BAKTA format." + "description": "Specify a path to a local copy of a BAKTA database.", + "help_text": "If a local copy of a BAKTA database exists, specify the path to that database which is prepared in a BAKTA format. Otherwise this will be downloaded for you." }, "annotation_bakta_db_downloadtype": { "type": "string", @@ -478,7 +478,7 @@ "annotation_pyrodigal": { "title": "Annotation: Pyrodigal", "type": "object", - "description": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal) or its [documentation](https://pyrodigal.readthedocs.io).", + "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal) or its [documentation](https://pyrodigal.readthedocs.io).", "default": "", "properties": { "annotation_pyrodigal_singlemode": { @@ -630,7 +630,7 @@ "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", - "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the folder containing the reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", + "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the directory(!) that contains the following reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" }, "amp_ampcombi_parsetables_cutoff": { @@ -713,9 +713,9 @@ "fa_icon": "fas fa-search" }, "amp_ampcombi2_cluster": { - "title": "AMP: ampcombi2 cluster. Clusters the AMP candidates identified with AMPcombi. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi) ", + "title": "AMP: ampcombi2 cluster", "type": "object", - "description": "Clustering submodule of AMPcombi2", + "description": "Clusters the AMP candidates identified with AMPcombi. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi)", "default": "", "properties": { "amp_ampcombi_cluster_covmode": { @@ -1069,7 +1069,7 @@ } } }, - "bgc_general_filters": { + "bgc_general_options": { "title": "BGC: General filters", "type": "object", "description": "These parameters influence general BGC settings like minimum input sequence length.", @@ -1625,7 +1625,7 @@ "$ref": "#/definitions/arg_abricate" }, { - "$ref": "#/definitions/bgc_general_filters" + "$ref": "#/definitions/bgc_general_options" }, { "$ref": "#/definitions/bgc_antismash" From 48f0b1b170d951142a3306b53fa0f7789f5b6d5e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 12:28:36 +0200 Subject: [PATCH 236/341] Apply suggestions from code review --- docs/usage.md | 2 +- nextflow_schema.json | 64 +++++++++++++++++++++++--------------------- 2 files changed, 34 insertions(+), 32 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index f9c5eac1..4f69b6da 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -25,7 +25,7 @@ To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic - `--run_bgc_screening` - `--run_taxa_classification` -When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. +When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. The exception is HMMsearch, which needs to be explicitly switched on and provided with HMM screening files (AMP and BGC workflows, see parameter documentation). For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. **Example:** You want to run AMP and ARG screening but you don't need the DeepARG tool of the ARG workflow and the Macrel tool of the AMP workflow. Your command would be: diff --git a/nextflow_schema.json b/nextflow_schema.json index 3917e4f3..6f08d857 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -26,7 +26,7 @@ "outdir": { "type": "string", "format": "directory-path", - "description": "The output directory where the results will be saved. You have to use absolute paths to storage on cloud infrastructure.", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", "fa_icon": "fas fa-folder-open" }, "email": { @@ -68,8 +68,8 @@ }, "fa_icon": "fas fa-network-wired" }, - "taxonomic_classification": { - "title": "Taxonomic classification", + "taxonomic_classification_general_options": { + "title": "Taxonomic classification: general options", "type": "object", "description": "These options influence whether to activate the taxonomic classification of the input nucleotide sequences.", "default": "", @@ -98,7 +98,7 @@ "properties": { "taxa_classification_mmseqs_db": { "description": "Specify a path to MMseqs2-formatted database.", - "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", + "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy environment variable `DB_TARGET_PATH_NAME`", "fa_icon": "fas fa-database" }, "taxa_classification_mmseqs_db_id": { @@ -181,8 +181,8 @@ }, "fa_icon": "fas fa-tag" }, - "annotation": { - "title": "Annotation", + "annotation_general_options": { + "title": "Annotation: General options", "type": "object", "description": "These options influence the generation of annotation files required for downstream steps in ARG, AMP, and BGC workflows.", "default": "", @@ -206,7 +206,7 @@ "annotation_bakta": { "title": "Annotation: BAKTA", "type": "object", - "description": "BAKTA is a tool developed to annotate bacterial genomes and plasmids from both isolates and MAGs. More info: [Bakta documentation](https://github.com/oschwengers/bakta).", + "description": "BAKTA is a tool developed to annotate bacterial genomes and plasmids from both isolates and MAGs. More info: https://github.com/oschwengers/bakta", "default": "", "properties": { "annotation_bakta_db": { @@ -218,7 +218,7 @@ "annotation_bakta_db_downloadtype": { "type": "string", "description": "Download full or light version of the Bakta database if not supplying own database.", - "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by modifying the `annotation_bakta_db_downloadtype` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n> Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`", + "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by modifying the `annotation_bakta_db_downloadtype` flag.\n\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n> Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`", "fa_icon": "fas fa-database", "enum": ["full", "light"], "default": "full" @@ -352,7 +352,7 @@ "annotation_prokka": { "title": "Annotation: Prokka", "type": "object", - "description": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes. More info: [Prokka documentation](https://github.com/tseemann/prokka)", + "description": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes. More info: https://github.com/tseemann/prokka", "default": "", "properties": { "annotation_prokka_singlemode": { @@ -444,7 +444,7 @@ "annotation_prodigal": { "title": "Annotation: Prodigal", "type": "object", - "description": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes. More info: [Prodigal documentation](https://github.com/hyattpd/prodigal/wiki).", + "description": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes. More info: https://github.com/hyattpd/prodigal/wiki", "default": "", "properties": { "annotation_prodigal_singlemode": { @@ -527,7 +527,7 @@ "amp_amplify": { "title": "AMP: AMPlify", "type": "object", - "description": "Antimicrobial Peptide detection using a deep learning model. More info: [AMPlify documentation](https://github.com/bcgsc/AMPlify)", + "description": "Antimicrobial Peptide detection using a deep learning model. More info: https://github.com/bcgsc/AMPlify", "default": "", "properties": { "amp_skip_amplify": { @@ -541,7 +541,7 @@ "amp_ampir": { "title": "AMP: ampir", "type": "object", - "description": "Antimicrobial Peptide detection using machine learning. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data. More info: [ampir documentation](https://github.com/Legana/ampir)", + "description": "Antimicrobial Peptide detection using machine learning. ampir uses a supervised statistical machine learning approach to predict AMPs. It incorporates two support vector machine classification models, 'precursor' and 'mature' that have been trained on publicly available antimicrobial peptide data. More info: https://github.com/Legana/ampir", "default": "", "properties": { "amp_skip_ampir": { @@ -570,7 +570,7 @@ "amp_hmmsearch": { "title": "AMP: hmmsearch", "type": "object", - "description": "Antimicrobial Peptide detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: [HMMER User's Guide](http://eddylab.org/software/hmmer/Userguide.pdf)", + "description": "Antimicrobial Peptide detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: http://eddylab.org/software/hmmer/Userguide.pdf", "default": "", "properties": { "amp_run_hmmsearch": { @@ -610,7 +610,7 @@ "amp_macrel": { "title": "AMP: Macrel", "type": "object", - "description": "Antimicrobial peptide detection from metagenomes. More info: [Macrel documentation](https://github.com/BigDataBiology/macrel)", + "description": "Antimicrobial peptide detection from metagenomes. More info: https://github.com/BigDataBiology/macrel", "default": "", "properties": { "amp_skip_macrel": { @@ -624,7 +624,7 @@ "amp_ampcombi2_parsetables": { "title": "AMP: ampcombi2 parsetables", "type": "object", - "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi)", + "description": "Antimicrobial peptides parsing, filtering, and annotating submodule of AMPcombi2. More info: https://github.com/Darcy220606/AMPcombi", "default": "", "properties": { "amp_ampcombi_db": { @@ -715,7 +715,7 @@ "amp_ampcombi2_cluster": { "title": "AMP: ampcombi2 cluster", "type": "object", - "description": "Clusters the AMP candidates identified with AMPcombi. More info: [AMPcombi documentation](https://github.com/Darcy220606/AMPcombi)", + "description": "Clusters the AMP candidates identified with AMPcombi. More info: https://github.com/Darcy220606/AMPcombi", "default": "", "properties": { "amp_ampcombi_cluster_covmode": { @@ -772,7 +772,7 @@ "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", "type": "object", - "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequences. More info: [AMRFinderPlus documentation](https://github.com/ncbi/amr/wiki)", + "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequences. More info: https://github.com/ncbi/amr/wiki", "default": "", "fa_icon": "fas fa-bacterium", "properties": { @@ -784,7 +784,7 @@ "arg_amrfinderplus_db": { "type": "string", "fa_icon": "fas fa-layer-group", - "help_text": "Specify the path to a local version of the ARMFinderPlus database. If no input is given, the pipeline will download the database for you.\n\n See the nf-core/funcscan usage [documentation](https://nf-co.re/funcscan/usage) for more information.", + "help_text": "Specify the path to a local version of the ARMFinderPlus database. If no input is given, the pipeline will download the database for you.\n\n See the nf-core/funcscan usage [documentation](https://nf-co.re/funcscan/usage) for more information.\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--database`", "description": "Specify the path to a local version of the ARMFinderPlus database." }, "arg_amrfinderplus_identmin": { @@ -829,7 +829,7 @@ "arg_deeparg": { "title": "ARG: DeepARG", "type": "object", - "description": "Antimicrobial resistance gene detection using a deep learning model. DeepARG is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner. More info: [DeepARG documentation](https://bitbucket.org/gusphdproj/deeparg-ss/src/master/)", + "description": "Antimicrobial resistance gene detection using a deep learning model. DeepARG is composed of two models for two types of input: short sequence reads and gene-like sequences. In this pipeline we use the `ls` model, which is suitable for annotating full sequence genes and to discover novel antibiotic resistance genes from assembled samples. The tool `Diamond` is used as an aligner. More info: https://bitbucket.org/gusphdproj/deeparg-ss/src/master", "default": "", "properties": { "arg_skip_deeparg": { @@ -841,7 +841,7 @@ "type": "string", "fa_icon": "fas fa-database", "description": "Specify the path to the DeepARG database.", - "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time." + "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time.\n\n> Modifies tool parameter(s):\n> - DeepARG: `--data-path`" }, "arg_deeparg_db_version": { "type": "integer", @@ -899,7 +899,7 @@ "arg_fargene": { "title": "ARG: fARGene", "type": "object", - "description": "Antimicrobial resistance gene detection using a deep learning model. The tool includes developed and optimised models for a number or resistance gene types, and the functionality to create and optimize models of your own choice of resistance genes. More info: [fARGene documentation](https://github.com/fannyhb/fargene)", + "description": "Antimicrobial resistance gene detection using a deep learning model. The tool includes developed and optimised models for a number or resistance gene types, and the functionality to create and optimize models of your own choice of resistance genes. More info: https://github.com/fannyhb/fargene", "default": "", "properties": { "arg_skip_fargene": { @@ -954,7 +954,7 @@ "arg_rgi": { "title": "ARG: RGI", "type": "object", - "description": "Antimicrobial resistance gene detection, based on alignment to the CARD database based on homology and SNP models. More info: [RGI documentation](https://github.com/arpcard/rgi)", + "description": "Antimicrobial resistance gene detection, based on alignment to the CARD database based on homology and SNP models. More info: https://github.com/arpcard/rgi", "default": "", "properties": { "arg_skip_rgi": { @@ -1027,7 +1027,7 @@ "arg_abricate": { "title": "ARG: ABRicate", "type": "object", - "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB. More info: [ABRicate documentation](https://github.com/tseemann/abricate)", + "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB. More info: https://github.com/tseemann/abricate", "default": "", "fa_icon": "fas fa-bacterium", "properties": { @@ -1070,7 +1070,7 @@ } }, "bgc_general_options": { - "title": "BGC: General filters", + "title": "BGC: General options", "type": "object", "description": "These parameters influence general BGC settings like minimum input sequence length.", "default": "", @@ -1093,7 +1093,7 @@ "bgc_antismash": { "title": "BGC: antiSMASH", "type": "object", - "description": "Biosynthetic gene cluster detection. More info: [antiSMASH documentation](https://docs.antismash.secondarymetabolites.org/)", + "description": "Biosynthetic gene cluster detection. More info: https://docs.antismash.secondarymetabolites.org", "default": "", "properties": { "bgc_skip_antismash": { @@ -1172,7 +1172,7 @@ "bgc_deepbgc": { "title": "BGC: DeepBGC", "type": "object", - "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction. More info: [DeepBGC documentation](https://github.com/Merck/deepbgc/tree/master/deepbgc)", + "description": "A deep learning genome-mining strategy for biosynthetic gene cluster prediction. More info: https://github.com/Merck/deepbgc/tree/master/deepbgc", "default": "", "properties": { "bgc_skip_deepbgc": { @@ -1183,7 +1183,9 @@ "bgc_deepbgc_db": { "type": "string", "fa_icon": "fas fa-database", - "description": "Path to local DeepBGC database folder." + "description": "Path to local DeepBGC database folder.", + "help_text": "For more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: environment variable `DEEPBGC_DOWNLOADS_DIR`" + }, "bgc_deepbgc_score": { "type": "number", @@ -1253,7 +1255,7 @@ "bgc_gecco": { "title": "BGC: GECCO", "type": "object", - "description": "Biosynthetic gene cluster detection using Conditional Random Fields (CRFs). More info: [GECCO documentation](https://gecco.embl.de/)", + "description": "Biosynthetic gene cluster detection using Conditional Random Fields (CRFs). More info: https://gecco.embl.de", "default": "", "properties": { "bgc_skip_gecco": { @@ -1301,7 +1303,7 @@ "bgc_hmmsearch": { "title": "BGC: hmmsearch", "type": "object", - "description": "Biosynthetic Gene Cluster detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: [HMMER User's Guide](http://eddylab.org/software/hmmer/Userguide.pdf)", + "description": "Biosynthetic Gene Cluster detection based on predefined HMM models. This tool implements methods using probabilistic models called profile hidden Markov models (profile HMMs) to search against a sequence database. More info: http://eddylab.org/software/hmmer/Userguide.pdf", "default": "", "properties": { "bgc_run_hmmsearch": { @@ -1565,7 +1567,7 @@ "$ref": "#/definitions/screening_type_activation" }, { - "$ref": "#/definitions/taxonomic_classification" + "$ref": "#/definitions/taxonomic_classification_general_options" }, { "$ref": "#/definitions/taxonomic_classification_mmseqs2_databases" @@ -1574,7 +1576,7 @@ "$ref": "#/definitions/taxonomic_classification_mmseqs2_taxonomy" }, { - "$ref": "#/definitions/annotation" + "$ref": "#/definitions/annotation_general_options" }, { "$ref": "#/definitions/annotation_bakta" From c1ea9766030877225f603dd736c7c71a8f82a4e3 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 13:29:42 +0200 Subject: [PATCH 237/341] Fix linting --- nextflow_schema.json | 1 - 1 file changed, 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 6f08d857..20a70328 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1185,7 +1185,6 @@ "fa_icon": "fas fa-database", "description": "Path to local DeepBGC database folder.", "help_text": "For more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: environment variable `DEEPBGC_DOWNLOADS_DIR`" - }, "bgc_deepbgc_score": { "type": "number", From 3d3a721d477c3ef510f04b67afd03429b3540f8a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 15:17:07 +0200 Subject: [PATCH 238/341] Update icons, put some entries in correct order --- nextflow_schema.json | 86 ++++++++++++++++++++++---------------------- 1 file changed, 43 insertions(+), 43 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 20a70328..3502083a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -66,7 +66,7 @@ "fa_icon": "fas fa-check-circle" } }, - "fa_icon": "fas fa-network-wired" + "fa_icon": "fa fa-list-ol" }, "taxonomic_classification_general_options": { "title": "Taxonomic classification: general options", @@ -88,7 +88,7 @@ "fa_icon": "fas fa-tools" } }, - "fa_icon": "fas fa-address-book" + "fa_icon": "fas fa-tag" }, "taxonomic_classification_mmseqs2_databases": { "title": "Taxonomic classification: MMseqs2 databases", @@ -115,7 +115,7 @@ "fa_icon": "fas fa-file-download" } }, - "fa_icon": "fas fa-save" + "fa_icon": "fas fa-tag" }, "taxonomic_classification_mmseqs2_taxonomy": { "title": "Taxonomic classification: MMseqs2 taxonomy", @@ -226,7 +226,7 @@ "annotation_bakta_singlemode": { "type": "boolean", "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", - "help_text": "By default, Bakta's --meta mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Bakta will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", + "help_text": "By default, Bakta's `--meta` mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Bakta will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", "minimum": 1, "maximum": 25, "fa_icon": "fas fa-dna" @@ -478,14 +478,14 @@ "annotation_pyrodigal": { "title": "Annotation: Pyrodigal", "type": "object", - "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal) or its [documentation](https://pyrodigal.readthedocs.io).", + "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the Pyrodigal GitHub repo (https://github.com/althonos/pyrodigal) or its documentation (https://pyrodigal.readthedocs.io).", "default": "", "properties": { "annotation_pyrodigal_singlemode": { "type": "boolean", "fa_icon": "far fa-circle", "description": "Specify whether to use Pyrodigal's single-genome mode for long sequences.", - "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> -PYRODIGAL: `-p`" + "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check the Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> - PYRODIGAL: `-p`" }, "annotation_pyrodigal_closed": { "type": "boolean", @@ -536,7 +536,7 @@ "fa_icon": "fas fa-ban" } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fa fa-plus-square" }, "amp_ampir": { "title": "AMP: ampir", @@ -565,7 +565,7 @@ "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fa fa-plus-square" }, "amp_hmmsearch": { "title": "AMP: hmmsearch", @@ -604,7 +604,7 @@ "fa_icon": "far fa-save" } }, - "fa_icon": "fas fa-tools", + "fa_icon": "fa fa-plus-square", "help_text": "HMMER/hmmsearch is used for searching sequence databases for sequence homologs, and for making sequence alignments. It implements methods using probabilistic models called profile hidden Markov models (profile HMMs). `hmmsearch` is used to search one or more profiles against a sequence database.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n" }, "amp_macrel": { @@ -619,7 +619,7 @@ "fa_icon": "fas fa-ban" } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fa fa-plus-square" }, "amp_ampcombi2_parsetables": { "title": "AMP: ampcombi2 parsetables", @@ -710,7 +710,7 @@ "fa_icon": "fas fa-address-card" } }, - "fa_icon": "fas fa-search" + "fa_icon": "fa fa-plus-square" }, "amp_ampcombi2_cluster": { "title": "AMP: ampcombi2 cluster", @@ -767,14 +767,14 @@ "fa_icon": "fas fa-book-dead" } }, - "fa_icon": "far fa-object-group" + "fa_icon": "fa fa-plus-square" }, "arg_amrfinderplus": { "title": "ARG: AMRFinderPlus", "type": "object", "description": "Antimicrobial resistance gene detection based on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. identifies AMR genes, resistance-associated point mutations, and select other classes of genes using protein annotations and/or assembled nucleotide sequences. More info: https://github.com/ncbi/amr/wiki", "default": "", - "fa_icon": "fas fa-bacterium", + "fa_icon": "fas fa-bacteria", "properties": { "arg_skip_amrfinderplus": { "type": "boolean", @@ -894,7 +894,7 @@ "fa_icon": "far fa-gem" } }, - "fa_icon": "fas fa-bacterium" + "fa_icon": "fas fa-bacteria" }, "arg_fargene": { "title": "ARG: fARGene", @@ -949,7 +949,7 @@ "fa_icon": "fas fa-border-none" } }, - "fa_icon": "fas fa-bacterium" + "fa_icon": "fas fa-bacteria" }, "arg_rgi": { "title": "ARG: RGI", @@ -1022,14 +1022,14 @@ "default": true } }, - "fa_icon": "fas fa-bacterium" + "fa_icon": "fas fa-bacteria" }, "arg_abricate": { "title": "ARG: ABRicate", "type": "object", "description": "Antimicrobial resistance gene detection based on alignment to CBI, CARD, ARG-ANNOT, ResFinder, MEGARES, EcOH, PlasmidFinder, Ecoli_VF and VFDB. More info: https://github.com/tseemann/abricate", "default": "", - "fa_icon": "fas fa-bacterium", + "fa_icon": "fas fa-bacteria", "properties": { "arg_skip_abricate": { "type": "boolean", @@ -1069,12 +1069,30 @@ } } }, + "arg_hamronization": { + "title": "ARG: hAMRonization", + "type": "object", + "description": "Influences parameters required for the ARG summary by hAMRonization.", + "default": "", + "properties": { + "arg_hamronization_summarizeformat": { + "type": "string", + "default": "tsv", + "enum": ["interactive", "tsv", "json"], + "help_text": "Specifies which summary report format to apply with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - hamronize summarize: `-t`, `--summary_type`", + "description": "Specifies summary output format.", + "fa_icon": "far fa-file-code" + } + }, + "fa_icon": "fas fa-bacteria", + "help_text": "" + }, "bgc_general_options": { "title": "BGC: General options", "type": "object", "description": "These parameters influence general BGC settings like minimum input sequence length.", "default": "", - "fa_icon": "fas fa-bacteria", + "fa_icon": "fa fa-sliders", "properties": { "bgc_mincontiglength": { "type": "integer", @@ -1167,7 +1185,7 @@ "enum": ["bacteria", "fungi"] } }, - "fa_icon": "fas fa-tools" + "fa_icon": "fa fa-sliders" }, "bgc_deepbgc": { "title": "BGC: DeepBGC", @@ -1249,7 +1267,7 @@ "help_text": "DeepBGC classification score threshold for assigning classes to BGCs.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--classifier-score`" } }, - "fa_icon": "fas fa-bacteria" + "fa_icon": "fa fa-sliders" }, "bgc_gecco": { "title": "BGC: GECCO", @@ -1297,7 +1315,7 @@ "fa_icon": "fas fa-ruler-horizontal" } }, - "fa_icon": "fas fa-bacteria" + "fa_icon": "fa fa-sliders" }, "bgc_hmmsearch": { "title": "BGC: hmmsearch", @@ -1336,25 +1354,7 @@ "fa_icon": "far fa-save" } }, - "fa_icon": "fas fa-bacteria" - }, - "reporting": { - "title": "Reporting", - "type": "object", - "description": "Influences parameters required for the reporting workflow.", - "default": "", - "properties": { - "arg_hamronization_summarizeformat": { - "type": "string", - "default": "tsv", - "enum": ["interactive", "tsv", "json"], - "help_text": "Specifies which summary report format to generate with `hamronize summarize`: tsv, json or interactive (html)\n\n> Modifies tool parameter(s)\n> - hmmsearch: `-t`, `--summary_type`", - "description": "Specifies summary output format.", - "fa_icon": "far fa-file-code" - } - }, - "fa_icon": "fas fa-file-import", - "help_text": "" + "fa_icon": "fa fa-sliders" }, "institutional_config_options": { "title": "Institutional config options", @@ -1625,6 +1625,9 @@ { "$ref": "#/definitions/arg_abricate" }, + { + "$ref": "#/definitions/arg_hamronization" + }, { "$ref": "#/definitions/bgc_general_options" }, @@ -1640,9 +1643,6 @@ { "$ref": "#/definitions/bgc_hmmsearch" }, - { - "$ref": "#/definitions/reporting" - }, { "$ref": "#/definitions/institutional_config_options" }, From bad36bc19bf34571029c8c4ff5605c6e4780251e Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 16:22:25 +0200 Subject: [PATCH 239/341] Update taxonomy tests, update ci.yml --- .github/workflows/ci.yml | 1 - tests/test_pyrodigal.nf.test.snap | 126 --------------------- tests/test_taxonomy_bakta.nf.test | 66 +++++------ tests/test_taxonomy_bakta.nf.test.snap | 22 ++-- tests/test_taxonomy_prokka.nf.test | 66 +++++------ tests/test_taxonomy_prokka.nf.test.snap | 24 ++-- tests/test_taxonomy_pyrodigal.nf.test | 66 +++++------ tests/test_taxonomy_pyrodigal.nf.test.snap | 20 ++-- 8 files changed, 129 insertions(+), 262 deletions(-) delete mode 100644 tests/test_pyrodigal.nf.test.snap diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 19b7f26e..dd8aa75b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -46,7 +46,6 @@ jobs: tags: - "test" - "test_nothing" - - "test_pyrodigal" - "test_bakta" - "test_prokka" - "test_bgc_pyrodigal" diff --git a/tests/test_pyrodigal.nf.test.snap b/tests/test_pyrodigal.nf.test.snap deleted file mode 100644 index 6cfa850e..00000000 --- a/tests/test_pyrodigal.nf.test.snap +++ /dev/null @@ -1,126 +0,0 @@ -{ - "hamronization_summarize": { - "content": [ - "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.392742849" - }, - "abricate": { - "content": [ - "sample_1.txt:md5,69af3321b0bc808b7ef85f102395736f", - "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.323018999" - }, - "fargene": { - "content": [ - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.373895823" - }, - "rgi": { - "content": [ - "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.358191922" - }, - "deeparg_tsv_ARG": { - "content": [ - "sample_1.align.daa.tsv:md5,21822364379fe8f991d27cdb52a33d1d", - "sample_2.align.daa.tsv:md5,f448465df58785a87cdee53691a77bfe", - "sample_1.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9", - "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.290854134" - }, - "ampir": { - "content": [ - "sample_1.ampir.tsv:md5,9073f195794713630a1978d04b518e0c", - "sample_1.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", - "sample_2.ampir.tsv:md5,35e6cc94ed24ecd5a11467030aa60fbd", - "sample_2.ampir.faa:md5,10703626fac93067725cfbcd5dd24f0b" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.172550579" - }, - "ampcombi_logfiles": { - "content": [ - "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", - "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.263333472" - }, - "amplify": { - "content": [ - "sample_1.amplify.tsv:md5,e502713430ea6ff41db5ed5f2bec0d78", - "sample_2.amplify.tsv:md5,0c6b84ae31aee23fc9fcd7452d4ed80d" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.200574878" - }, - "macrel": { - "content": [ - "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.227182137" - }, - "amrfinderplus": { - "content": [ - "sample_1.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe", - "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-06-25T19:05:55.341152158" - } -} \ No newline at end of file diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 01587a5f..9bd5981c 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -22,40 +22,40 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, { assert snapshot( - path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.faa"), - path("${params.outdir}/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("${params.outdir}/amp/amplify/sample_2/sample_2.amplify.tsv"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/README.md"), - path("${params.outdir}/amp/macrel/sample_2.macrel/README.md"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), - path("${params.outdir}/arg/rgi/sample_1/sample_1.txt"), - path("${params.outdir}/arg/rgi/sample_2/sample_2.txt"), - file("${params.outdir}/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), - file("${params.outdir}/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), - path("${params.outdir}/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), - file("${params.outdir}/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("${params.outdir}/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - path("${params.outdir}/bgc/antismash/sample_2/sample_2.gbk"), - file("${params.outdir}/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), - path("${params.outdir}/bgc/gecco/sample_2/sample_2.genes.tsv"), - file("${params.outdir}/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), - file("${params.outdir}/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_2.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), + file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), ).match() }, - { assert new File("${outputDir}/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, - { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("$outputDir/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } } diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap index 9555fc0e..78d71e80 100644 --- a/tests/test_taxonomy_bakta.nf.test.snap +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -1,14 +1,12 @@ { "test_taxonomy_bakta": { "content": [ - "sample_1.ampir.tsv:md5,3954b492f129cbee5bced9ee06a05251", - "sample_1.ampir.faa:md5,8fb90d4b5ae584b7495fbd347bd4920f", - "sample_2.ampir.tsv:md5,dfd10c415df2a38a9d9945e5efa6b915", - "sample_2.ampir.faa:md5,e6b575851223e2c7654ed483e301b16d", - "sample_1.amplify.tsv:md5,2433bc0083fc363c24c014379fc18ec8", - "sample_2.amplify.tsv:md5,1e67c5c5ced983c69e10bdf6c2e21f50", - "sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,dd3fa631dac527726dbe6062a2520d7f", - "sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,6c624561c5406fbeec0b67f99b8a4e77", + true, + true, + true, + true, + true, + true, "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", @@ -26,16 +24,16 @@ "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, true, - "sample_2.gbk:md5,5bde6642000dff9413bdcb5ff9617764", true, - "sample_2.genes.tsv:md5,06b251424110e7acdff7221a4b77695c", true, - false + "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", + "sample_2.features.tsv:md5,cf35df4b2d6e64208fc2b18a1f7b2c80", + true ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T15:57:29.194039051" + "timestamp": "2024-07-04T16:18:36.677230543" } } \ No newline at end of file diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index d916246e..fb54ae16 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -22,40 +22,40 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, { assert snapshot( - path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.faa"), - path("${params.outdir}/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("${params.outdir}/amp/amplify/sample_2/sample_2.amplify.tsv"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/README.md"), - path("${params.outdir}/amp/macrel/sample_2.macrel/README.md"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), - path("${params.outdir}/arg/rgi/sample_1/sample_1.txt"), - path("${params.outdir}/arg/rgi/sample_2/sample_2.txt"), - file("${params.outdir}/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), - file("${params.outdir}/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), - path("${params.outdir}/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), - file("${params.outdir}/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("${params.outdir}/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - path("${params.outdir}/bgc/antismash/sample_2/sample_2.gbk"), - file("${params.outdir}/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), - path("${params.outdir}/bgc/gecco/sample_2/sample_2.genes.tsv"), - file("${params.outdir}/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), - file("${params.outdir}/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_2.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), + file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), ).match() }, - { assert new File("${outputDir}/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, - { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("$outputDir/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } } diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap index 83803ccc..04718997 100644 --- a/tests/test_taxonomy_prokka.nf.test.snap +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -1,14 +1,12 @@ { "test_taxonomy_prokka": { "content": [ - "sample_1.ampir.tsv:md5,a5d7df58e6567bf38643c57c73ac89a7", - "sample_1.ampir.faa:md5,af06d0d5dac80983c40d045f23b222e2", - "sample_2.ampir.tsv:md5,8638e050df585d557b11159391ea1362", - "sample_2.ampir.faa:md5,53e3bd83815fdab4974d943e8fe64b9c", - "sample_1.amplify.tsv:md5,9fd8bdd65825301ce79ae972b0e3ff68", - "sample_2.amplify.tsv:md5,63fbb02143843f7aa0584bb8318a2d94", - "sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,40522f6fbe12e4e70f68f973b741dafa", - "sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,3b78a4ae3f62c062370094251b049cff", + true, + true, + true, + true, + true, + true, "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", @@ -26,16 +24,16 @@ "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, true, - "sample_2.gbk:md5,f362407d5c0cc47c1cf587d63122bf53", true, - "sample_2.genes.tsv:md5,7c32aa3311e29bceed3cea60d10333af", - false, - false + true, + "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", + "sample_2.features.tsv:md5,cf35df4b2d6e64208fc2b18a1f7b2c80", + true ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T15:48:07.375601156" + "timestamp": "2024-07-04T16:18:36.677230543" } } \ No newline at end of file diff --git a/tests/test_taxonomy_pyrodigal.nf.test b/tests/test_taxonomy_pyrodigal.nf.test index 35d54020..056d58d1 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test +++ b/tests/test_taxonomy_pyrodigal.nf.test @@ -22,40 +22,40 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, { assert snapshot( - path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_1/sample_1.ampir.faa"), - path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.tsv"), - path("${params.outdir}/amp/ampir/sample_2/sample_2.ampir.faa"), - path("${params.outdir}/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("${params.outdir}/amp/amplify/sample_2/sample_2.amplify.tsv"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz"), - path("${params.outdir}/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), - path("${params.outdir}/amp/macrel/sample_1.macrel/README.md"), - path("${params.outdir}/amp/macrel/sample_2.macrel/README.md"), - path("${params.outdir}/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("${params.outdir}/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), - path("${params.outdir}/arg/rgi/sample_1/sample_1.txt"), - path("${params.outdir}/arg/rgi/sample_2/sample_2.txt"), - file("${params.outdir}/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), - file("${params.outdir}/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), - path("${params.outdir}/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), - file("${params.outdir}/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("${params.outdir}/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - path("${params.outdir}/bgc/antismash/sample_2/sample_2.gbk"), - file("${params.outdir}/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), - path("${params.outdir}/bgc/gecco/sample_2/sample_2.genes.tsv"), - file("${params.outdir}/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("NODE_861_length_4516_cov_2.736606_5"), - file("${params.outdir}/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.all_orfs.faa.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.prediction.gz"), + path("$outputDir/amp/macrel/sample_1.macrel/README.md"), + path("$outputDir/amp/macrel/sample_2.macrel/README.md"), + path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt"), + file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), ).match() }, - { assert new File("${outputDir}/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("${outputDir}/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, - { assert new File("${outputDir}/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + { assert new File("$outputDir/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } } diff --git a/tests/test_taxonomy_pyrodigal.nf.test.snap b/tests/test_taxonomy_pyrodigal.nf.test.snap index aa948475..594354a2 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test.snap +++ b/tests/test_taxonomy_pyrodigal.nf.test.snap @@ -1,14 +1,12 @@ { "test_taxonomy_pyrodigal": { "content": [ - "sample_1.ampir.tsv:md5,e712a287917c3dd17b5f8285d0e97133", - "sample_1.ampir.faa:md5,5537c292406bc9edd7c48fb7e89666ca", - "sample_2.ampir.tsv:md5,7f364169dbd9436be9dc317b99b250ab", - "sample_2.ampir.faa:md5,10703626fac93067725cfbcd5dd24f0b", - "sample_1.amplify.tsv:md5,b8385e808a32a6c97a18ea3d794da72a", - "sample_2.amplify.tsv:md5,dd95c7c3287f73b1eae9c1fe1cc7f261", - "sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,bf94cbabae13c22b8726011a8f0fc7ad", - "sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz:md5,69e12c52c02ddea4d0d609477577c50c", + true, + true, + true, + true, + true, + true, "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", @@ -26,16 +24,16 @@ "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, true, - "sample_2.gbk:md5,bf3a3bc4c1a19a876491a193ca9e82dc", true, - "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", true, + "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", + "sample_2.features.tsv:md5,cf35df4b2d6e64208fc2b18a1f7b2c80", true ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-26T15:23:00.452438109" + "timestamp": "2024-07-04T16:18:36.677230543" } } \ No newline at end of file From 83841c508127f183c8ce0aa967c5e1ffa1e09996 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 16:25:59 +0200 Subject: [PATCH 240/341] Update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 5c24c13f..b04597f2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) -- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level, fix pre-annotated BGC input handling. (by @jfy133, @jasmezz) +- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @jasmezz) ### `Fixed` From 1adc9dcf504db062a6a492dfe83ea683020e0d24 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 4 Jul 2024 21:42:32 +0200 Subject: [PATCH 241/341] Apply suggestions from code review --- CHANGELOG.md | 2 +- docs/usage.md | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 90b7372f..3de9e557 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -31,7 +31,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#392](https://github.com/nf-core/funcscan/pull/392) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) - [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) -- [#391](https://github.com/nf-core/funcscan/pull/391) Unified all "database" parameters. (by @jasmezz) +- [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) ### `Dependencies` diff --git a/docs/usage.md b/docs/usage.md index 4f69b6da..3c02318d 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -165,6 +165,9 @@ You should place all HMMs in a directory, supply them to the AMP or BGC workflow --amp_run_hmmsearch --amp_hmmsearch_models "////*.hmm" ``` +:::warning +Ensure to wrap in quotes if using an asterisk, to ensure Nextflow (not your shell) parses the wildcard +::: ### AMPcombi For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: From 239ea4fe2b09998f0d474ef621d24631efc90c9b Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 4 Jul 2024 21:48:18 +0200 Subject: [PATCH 242/341] Fix linting --- docs/usage.md | 1 + nextflow_schema.json | 6 +++--- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 3c02318d..3a3b0f0d 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -168,6 +168,7 @@ You should place all HMMs in a directory, supply them to the AMP or BGC workflow :::warning Ensure to wrap in quotes if using an asterisk, to ensure Nextflow (not your shell) parses the wildcard ::: + ### AMPcombi For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: diff --git a/nextflow_schema.json b/nextflow_schema.json index 3502083a..1f593f88 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -45,7 +45,7 @@ "help_text": "" }, "screening_type_activation": { - "title": "Screening Type Activation", + "title": "Screening type activation", "type": "object", "description": "These parameters influence which workflow (ARG, AMP and/or BGC) to activate.", "default": "", @@ -182,7 +182,7 @@ "fa_icon": "fas fa-tag" }, "annotation_general_options": { - "title": "Annotation: General options", + "title": "Annotation: general options", "type": "object", "description": "These options influence the generation of annotation files required for downstream steps in ARG, AMP, and BGC workflows.", "default": "", @@ -1088,7 +1088,7 @@ "help_text": "" }, "bgc_general_options": { - "title": "BGC: General options", + "title": "BGC: general options", "type": "object", "description": "These parameters influence general BGC settings like minimum input sequence length.", "default": "", From 67c9f6a637a03c4a78c92f172a238389f4118e80 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 4 Jul 2024 21:51:42 +0200 Subject: [PATCH 243/341] Fix HMMSearch variables in text reporintg --- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 9d586929..41126ccd 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -294,7 +294,7 @@ def toolBibliographyText() { def postprocessing_text = "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. https://doi.org/10.1093/bioinformatics/btw354
    • " // Special as reused in multiple subworkflows, and we don't want to cause duplicates - def hmmsearch_text = ( params.run_amp_screening && params.amp_run_hmmsearch ) || ( params.run_bgc_screening && params.amp_run_hmmsearch ) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" + def hmmsearch_text = ( params.run_amp_screening && params.amp_run_hmmsearch ) || ( params.run_bgc_screening && params.bgc_run_hmmsearch ) ? "
  • Eddy S. R. (2011). Accelerated Profile HMM Searches. PLoS computational biology, 7(10), e1002195. DOI: 10.1371/journal.pcbi.1002195
    • " : "" def reference_text = [ preprocessing_text, From bc50c6bdf0be34dc7cec07c3be2dd814cbce7885 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 4 Jul 2024 21:56:59 +0200 Subject: [PATCH 244/341] Final changes --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 1f593f88..80023f9c 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -98,7 +98,7 @@ "properties": { "taxa_classification_mmseqs_db": { "description": "Specify a path to MMseqs2-formatted database.", - "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs taxonomy environment variable `DB_TARGET_PATH_NAME`", + "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", "fa_icon": "fas fa-database" }, "taxa_classification_mmseqs_db_id": { From af6b1fb741ef097dbd58c5eec99d27168d97bd92 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 22:38:22 +0200 Subject: [PATCH 245/341] Fix preannotated test --- tests/test_preannotated.nf.test | 18 ++++++------ tests/test_preannotated.nf.test.snap | 43 ++++++++++++++-------------- tests/test_prokka.nf.test | 3 +- 3 files changed, 32 insertions(+), 32 deletions(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index 0528ba35..6cfe31ff 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -22,19 +22,19 @@ nextflow_pipeline { // AMPir { assert snapshot( - path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv"), + path("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), path("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa"), - path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv"), + path("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), path("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa"), - path("$outputDir/amp/ampir/sample_3/sample_3.ampir.tsv"), + path("$outputDir/amp/ampir/sample_3/sample_3.ampir.tsv").text.contains("IPELEMRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), path("$outputDir/amp/ampir/sample_3/sample_3.ampir.faa") ).match("ampir") }, // AMPlify { assert snapshot( - path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv"), - path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv"), - path("$outputDir/amp/amplify/sample_3/sample_3.amplify.tsv") + path("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), + path("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("MRWGYPLSLVLMALSVAAPMIYFRRKGWLR"), + path("$outputDir/amp/amplify/sample_3/sample_3.amplify.tsv").text.contains("IPELEMRWGYPLSLVLMALSVAAPMIYFRRKGWLR") ).match("amplify") }, // HMMsearch @@ -62,12 +62,12 @@ nextflow_pipeline { ).match("macrel") }, // AMPcombi - { assert path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1") }, { assert snapshot( path("$outputDir/reports/ampcombi2/Ampcombi_cluster.log"), path("$outputDir/reports/ampcombi2/Ampcombi_complete.log"), - path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log") - ).match("ampcombi_logfiles") }, + path("$outputDir/reports/ampcombi2/Ampcombi_summary.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + path("$outputDir/reports/ampcombi2/Ampcombi_parse_tables.log").text.contains(" \$\$\$\$\$\$\\ \$\$\\ \$\$\\") + ).match("ampcombi") }, // DeepARG { assert snapshot( diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 7ed1a954..9f0b8a22 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -7,7 +7,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:11.117205342" + "timestamp": "2024-07-04T22:23:20.891751" }, "abricate": { "content": [ @@ -19,7 +19,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:10.97423836" + "timestamp": "2024-07-04T22:23:20.743136" }, "fargene": { "content": [ @@ -34,7 +34,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:11.083101728" + "timestamp": "2024-07-04T22:23:20.849995" }, "rgi": { "content": [ @@ -46,61 +46,62 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:11.047631262" + "timestamp": "2024-07-04T22:23:20.809033" }, "deeparg_tsv_ARG": { "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", "sample_2.align.daa.tsv:md5,1092ecd3cd6931653168b46c7afeb9e3", "sample_3.align.daa.tsv:md5,b79070fe26acd1a10ae3aaf06b0d5901", - "sample_1.mapping.ARG:md5,48d5720c2a0462068ad481be0ef36602", - "sample_2.mapping.ARG:md5,c2dc8fb15006d6e8e1adf968c28c93ba", - "sample_3.mapping.ARG:md5,280a07d7f2b17799046c58c4d614d517" + "sample_1.mapping.ARG:md5,e81aec2e3510d314da5a7f78bf402bb1", + "sample_2.mapping.ARG:md5,25df6364ac6f966769f0fb22f4877bd5", + "sample_3.mapping.ARG:md5,100b6e963449854fefac44f643bb57ca" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:10.932863587" + "timestamp": "2024-07-04T22:23:20.699516" }, "ampir": { "content": [ - "sample_1.ampir.tsv:md5,1cf2bd9f581338ed5766ad7068a13004", + true, "sample_1.ampir.faa:md5,ab02c6e9c5f36ba9c31af97f95f9c317", - "sample_2.ampir.tsv:md5,c25ea2ac6198cafde34656ab8d46d988", + true, "sample_2.ampir.faa:md5,12826875bd18623da78770187a7bbd2c", - "sample_3.ampir.tsv:md5,7ddcc960133e29500541d4a99e162d5c", + true, "sample_3.ampir.faa:md5,0a36691485930a1b77c4b68a738fd98d" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:10.782407328" + "timestamp": "2024-07-04T22:23:20.560802" }, - "ampcombi_logfiles": { + "ampcombi": { "content": [ "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" + true, + true ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:10.893446749" + "timestamp": "2024-07-04T22:23:20.663035" }, "amplify": { "content": [ - "sample_1.amplify.tsv:md5,33b89bbe9a1f445eeca3200b394dd8c8", - "sample_2.amplify.tsv:md5,9580aa8051bcf6618805c032e89bb3ae", - "sample_3.amplify.tsv:md5,98087dced04c11225c8a8d322f972994" + true, + true, + true ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:10.817235023" + "timestamp": "2024-07-04T22:23:20.593242" }, "macrel": { "content": [ @@ -124,7 +125,7 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:10.837804995" + "timestamp": "2024-07-04T22:23:20.606679" }, "amrfinderplus": { "content": [ @@ -136,6 +137,6 @@ "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-03T16:02:11.011314163" + "timestamp": "2024-07-04T22:23:20.777384" } } \ No newline at end of file diff --git a/tests/test_prokka.nf.test b/tests/test_prokka.nf.test index c1d4097d..94e65ae2 100644 --- a/tests/test_prokka.nf.test +++ b/tests/test_prokka.nf.test @@ -96,8 +96,7 @@ nextflow_pipeline { path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") - ).match("fargene") - }, + ).match("fargene") }, { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, From 6065c28565c5dd55c79e79297300fc9d38aee99a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 4 Jul 2024 23:31:06 +0200 Subject: [PATCH 246/341] Updated failing taxonomy tests (snapshots missing) --- tests/test_taxonomy_bakta.nf.test | 18 ++++++------ tests/test_taxonomy_bakta.nf.test.snap | 39 ------------------------- tests/test_taxonomy_prokka.nf.test | 20 ++++++------- tests/test_taxonomy_prokka.nf.test.snap | 39 ------------------------- 4 files changed, 19 insertions(+), 97 deletions(-) delete mode 100644 tests/test_taxonomy_bakta.nf.test.snap delete mode 100644 tests/test_taxonomy_prokka.nf.test.snap diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 9bd5981c..4de807a4 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -22,12 +22,12 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, { assert snapshot( - file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("KKEJHB_00005"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("KKEJHB_00005"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("KDEMFK_00005"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("KDEMFK_00005"), + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("KKEJHB_00005"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("KDEMFK_00005"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), @@ -47,9 +47,9 @@ nextflow_pipeline { file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), - path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), - path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv").text.contains("sequence_id"), + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("KDEMFK_00575"), ).match() }, { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap deleted file mode 100644 index 78d71e80..00000000 --- a/tests/test_taxonomy_bakta.nf.test.snap +++ /dev/null @@ -1,39 +0,0 @@ -{ - "test_taxonomy_bakta": { - "content": [ - true, - true, - true, - true, - true, - true, - "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - true, - true, - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - true, - true, - true, - true, - "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", - "sample_2.features.tsv:md5,cf35df4b2d6e64208fc2b18a1f7b2c80", - true - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T16:18:36.677230543" - } -} \ No newline at end of file diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index fb54ae16..ec44db17 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -22,12 +22,12 @@ nextflow_pipeline { { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, { assert snapshot( - file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("PROKKA_00001"), + file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("PROKKA_00001"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("PROKKA_00001"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("PROKKA_00001"), + file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("PROKKA_00001"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("PROKKA_00001"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), @@ -40,16 +40,16 @@ nextflow_pipeline { path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), path("$outputDir/arg/rgi/sample_1/sample_1.txt"), path("$outputDir/arg/rgi/sample_2/sample_2.txt"), - file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), + file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("COVERAGE_MAP"), file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), - path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), - path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv").text.contains("sequence_id"), + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability"), + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("PROKKA_00109"), ).match() }, { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap deleted file mode 100644 index 04718997..00000000 --- a/tests/test_taxonomy_prokka.nf.test.snap +++ /dev/null @@ -1,39 +0,0 @@ -{ - "test_taxonomy_prokka": { - "content": [ - true, - true, - true, - true, - true, - true, - "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", - "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", - "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", - "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", - "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", - "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", - "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - true, - true, - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - true, - true, - true, - true, - "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", - "sample_2.features.tsv:md5,cf35df4b2d6e64208fc2b18a1f7b2c80", - true - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T16:18:36.677230543" - } -} \ No newline at end of file From 22ad445eeb1904a8143a50dd022725f8bdf54af1 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 09:32:15 +0200 Subject: [PATCH 247/341] Add taxonomy_bakta snapshot --- tests/test_taxonomy_bakta.nf.test.snap | 39 ++++++++++++++++++++++++++ 1 file changed, 39 insertions(+) create mode 100644 tests/test_taxonomy_bakta.nf.test.snap diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap new file mode 100644 index 00000000..bff7d432 --- /dev/null +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -0,0 +1,39 @@ +{ + "test_taxonomy_bakta": { + "content": [ + true, + true, + true, + true, + true, + true, + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + true, + true, + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true, + true, + true, + true, + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + } +} \ No newline at end of file From 453c6a007093dfa4070b4799a9ade38bfaf26dc7 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 09:59:02 +0200 Subject: [PATCH 248/341] Add taxonomy_prokka snapshot --- tests/test_taxonomy_prokka.nf.test.snap | 39 +++++++++++++++++++++++++ 1 file changed, 39 insertions(+) create mode 100644 tests/test_taxonomy_prokka.nf.test.snap diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap new file mode 100644 index 00000000..28df1c41 --- /dev/null +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -0,0 +1,39 @@ +{ + "test_taxonomy_prokka": { + "content": [ + true, + true, + true, + true, + true, + true, + "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", + "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", + "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", + "sample_2.macrel.all_orfs.faa.gz:md5,fdb384925af50ecade05dccaff68afd8", + "sample_1.macrel.prediction.gz:md5,0c4b16e0838be56e012b99169863a168", + "sample_2.macrel.prediction.gz:md5,440deffd6b6d9986ce098e44c66db9ae", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", + "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + true, + true, + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true, + true, + true, + true, + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:54:32.606234705" + } +} From 746bbfa5ffdd3a9caafd2574ffed8317b6b71830 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 10:34:43 +0200 Subject: [PATCH 249/341] Update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 44fe0a1a..8ce83133 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -38,6 +38,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Tool | Previous version | New version | | ------------- | ---------------- | ----------- | +| AMPcombi | 0.1.7 | 0.2.2 | | AMPlify | 1.1.0 | 2.0.0 | | AMRFinderPlus | 3.11.18 | 3.12.8 | | antiSMASH | 6.1.1 | 7.1.0 | @@ -50,7 +51,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | tabix/htslib | 1.11 | 1.19.1 | -| ampcombi | 0.1.7 | 0.2.2 | ### `Deprecated` From 829c0e00b1aaf3c2a3a1ea110566afd5aecdbb96 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 10:57:56 +0200 Subject: [PATCH 250/341] Update preannotated test + snapshot --- tests/test_preannotated.nf.test | 8 ++++---- tests/test_preannotated.nf.test.snap | 10 +++++----- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index 6cfe31ff..a415ef8b 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -74,10 +74,10 @@ nextflow_pipeline { path("$outputDir/arg/deeparg/sample_1/sample_1.align.daa.tsv"), path("$outputDir/arg/deeparg/sample_2/sample_2.align.daa.tsv"), path("$outputDir/arg/deeparg/sample_3/sample_3.align.daa.tsv"), - path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG"), - path("$outputDir/arg/deeparg/sample_3/sample_3.mapping.ARG") - ).match("deeparg_tsv_ARG") }, + path("$outputDir/arg/deeparg/sample_1/sample_1.mapping.ARG").text.contains("#ARG"), + path("$outputDir/arg/deeparg/sample_2/sample_2.mapping.ARG").text.contains("#ARG"), + path("$outputDir/arg/deeparg/sample_3/sample_3.mapping.ARG").text.contains("#ARG") + ).match("deeparg") }, { assert file("$outputDir/arg/deeparg/sample_1/sample_1.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_2/sample_2.align.daa").name }, { assert file("$outputDir/arg/deeparg/sample_3/sample_3.align.daa").name }, diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 9f0b8a22..3b32173d 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -1,7 +1,7 @@ { "hamronization_summarize": { "content": [ - "hamronization_combined_report.tsv:md5,2be1f41b31332ad53d805728086ea68f" + "hamronization_combined_report.tsv:md5,d86ae2e8d42ed6090234b8f5aa7c6a18" ], "meta": { "nf-test": "0.8.4", @@ -48,14 +48,14 @@ }, "timestamp": "2024-07-04T22:23:20.809033" }, - "deeparg_tsv_ARG": { + "deeparg": { "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", "sample_2.align.daa.tsv:md5,1092ecd3cd6931653168b46c7afeb9e3", "sample_3.align.daa.tsv:md5,b79070fe26acd1a10ae3aaf06b0d5901", - "sample_1.mapping.ARG:md5,e81aec2e3510d314da5a7f78bf402bb1", - "sample_2.mapping.ARG:md5,25df6364ac6f966769f0fb22f4877bd5", - "sample_3.mapping.ARG:md5,100b6e963449854fefac44f643bb57ca" + true, + true, + true ], "meta": { "nf-test": "0.8.4", From a0a5c9dc975d20752d8b6d5f7560dcac1863f094 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 11:22:31 +0200 Subject: [PATCH 251/341] Remove deprecated ampcombi module --- modules.json | 179 ++++++++++---- modules/nf-core/ampcombi/environment.yml | 11 - modules/nf-core/ampcombi/main.nf | 87 ------- modules/nf-core/ampcombi/meta.yml | 101 -------- modules/nf-core/ampcombi/tests/main.nf.test | 73 ------ .../nf-core/ampcombi/tests/main.nf.test.snap | 228 ------------------ modules/nf-core/ampcombi/tests/tags.yml | 2 - 7 files changed, 130 insertions(+), 551 deletions(-) delete mode 100644 modules/nf-core/ampcombi/environment.yml delete mode 100644 modules/nf-core/ampcombi/main.nf delete mode 100644 modules/nf-core/ampcombi/meta.yml delete mode 100644 modules/nf-core/ampcombi/tests/main.nf.test delete mode 100644 modules/nf-core/ampcombi/tests/main.nf.test.snap delete mode 100644 modules/nf-core/ampcombi/tests/tags.yml diff --git a/modules.json b/modules.json index 2888857c..43035d64 100644 --- a/modules.json +++ b/modules.json @@ -8,207 +8,282 @@ "abricate/run": { "branch": "master", "git_sha": "d19df066e54d6682cb534778418b586cadf30daa", - "installed_by": ["modules"] - }, - "ampcombi": { - "branch": "master", - "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "ampcombi2/cluster": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "ampcombi2/complete": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "ampcombi2/parsetables": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "ampir": { "branch": "master", "git_sha": "8534344b57d22107b9a3829c92da71cb2b1329a8", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "amplify/predict": { "branch": "master", "git_sha": "5f9b79852ecea362439d5a302aa204bdee0e7f97", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "amrfinderplus/run": { "branch": "master", "git_sha": "c0514dfc403fa97c96f549de6abe99f03c78fe8d", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "amrfinderplus/update": { "branch": "master", "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "antismash/antismashlite": { "branch": "master", "git_sha": "39c00d0873ff072b2901d8ae1f36abe1522c90f2", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", "git_sha": "6c7bac5e7c4c00c43803df47e7db5d0c344b7ac4", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "bakta/bakta": { "branch": "master", "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "bakta/baktadbdownload": { "branch": "master", "git_sha": "7c06e6820fa3918bc28a040e794f8a2b39fabadb", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deeparg/downloaddata": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deeparg/predict": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deepbgc/download": { "branch": "master", "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "deepbgc/pipeline": { "branch": "master", "git_sha": "0ea330bfd93fbbe5b5cae9afab565c73cc508583", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "fargene": { "branch": "master", "git_sha": "2506084773f9fa01b65b25058cd5a010f87395b4", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "gecco/run": { "branch": "master", "git_sha": "f9707f9499a90a46208873d23440e22ac8ad5ebc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "gunzip": { "branch": "master", "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/abricate": { "branch": "master", "git_sha": "be5430a0d9dc63f71d5140ea2a3489b439d0bcad", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/amrfinderplus": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/deeparg": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/fargene": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/rgi": { "branch": "master", "git_sha": "483e4838a2a009e826ea14da0dfc6bcaccef5ad1", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hamronization/summarize": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "hmmer/hmmsearch": { "branch": "master", "git_sha": "b046a286c8240ebe3412ddf8ae901d47008d1ca7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "macrel/contigs": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/createdb": { "branch": "master", "git_sha": "18a43d316b6fd683dc2346867b42882b99811cfd", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/createtsv": { "branch": "master", "git_sha": "5d849d54f06174c3313eb50c776d4916912db16b", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/databases": { "branch": "master", "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "mmseqs/taxonomy": { "branch": "master", "git_sha": "8455be677998258bf40ab3be550c6a96f456cc23", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "multiqc": { "branch": "master", "git_sha": "314d742bdb357a1df5f9b88427b3b6ac78aa33f7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "prodigal": { "branch": "master", "git_sha": "2a196d6bfea8b6b5f49fc1885e39fae5f50bc2a0", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "prokka": { "branch": "master", "git_sha": "49ebda931c36c2b282f7958d00e1236b751f1031", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "pyrodigal": { "branch": "master", "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "rgi/cardannotation": { "branch": "master", "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "rgi/main": { "branch": "master", "git_sha": "0ae1adbee6a09b4c5097e990b2db1f5ebe96265c", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "seqkit/seq": { "branch": "master", "git_sha": "2be41ca2cc780eca4293d1b0dd3850b0b7ac40a3", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "tabix/bgzip": { "branch": "master", "git_sha": "09d3c8c29b31a2dfd610305b10550f0e1dbcd4a9", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "untar": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] } } }, @@ -217,20 +292,26 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "92de218a329bfc9a9033116eb5f65fd270e72ba3", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] }, "utils_nfvalidation_plugin": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": ["subworkflows"] + "installed_by": [ + "subworkflows" + ] } } } } } -} +} \ No newline at end of file diff --git a/modules/nf-core/ampcombi/environment.yml b/modules/nf-core/ampcombi/environment.yml deleted file mode 100644 index 0305a5f7..00000000 --- a/modules/nf-core/ampcombi/environment.yml +++ /dev/null @@ -1,11 +0,0 @@ ---- -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "ampcombi" -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - bioconda::ampcombi=0.1.7 - - python=3.11 - - pandas=1.5.2 diff --git a/modules/nf-core/ampcombi/main.nf b/modules/nf-core/ampcombi/main.nf deleted file mode 100644 index 1cbc9ba3..00000000 --- a/modules/nf-core/ampcombi/main.nf +++ /dev/null @@ -1,87 +0,0 @@ -def deprecation_message = """ -WARNING: This module has been deprecated. - -Reason: -This module is no longer recommended for use to parse results from antimicrobial tools. -It is recommended to use ampcombi v.0.2.2 submodules instead: -- nf-core/modules/ampcombi2/parse_tables -- nf-core/modules/ampcombi2/complete -- nf-core/modules/ampcombi2/cluster - -""" -process AMPCOMBI { - tag "$meta.id" - label 'process_medium' - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.1.7--pyhdfd78af_0': - 'biocontainers/ampcombi:0.1.7--pyhdfd78af_0' }" - - input: - tuple val(meta), path(amp_input) - path(faa_input) - path(opt_amp_db) - - output: - tuple val(meta), path("${meta.id}/") , emit: sample_dir - tuple val(meta), path("${meta.id}/*diamond_matches.txt"), emit: txt - tuple val(meta), path("${meta.id}/*ampcombi.csv") , emit: csv - tuple val(meta), path("${meta.id}/*amp.faa") , emit: faa - tuple val(meta), path("AMPcombi_summary.csv") , optional:true, emit: summary_csv - tuple val(meta), path("AMPcombi_summary.html") , optional:true, emit: summary_html - tuple val(meta), path("*.log") , optional:true, emit: log - tuple val(meta), path("amp_ref_database/") , optional:true, emit: results_db - tuple val(meta), path("amp_ref_database/*.dmnd") , optional:true, emit: results_db_dmnd - tuple val(meta), path("amp_ref_database/*.clean.fasta") , optional:true, emit: results_db_fasta - tuple val(meta), path("amp_ref_database/*.tsv") , optional:true, emit: results_db_tsv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - assert true: deprecation_message - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - def db = opt_amp_db? "--amp_database $opt_amp_db": "" - """ - ampcombi \\ - --path_list '${amp_input.collect{"$it"}.join("' '")}' \\ - --sample_list ${prefix} \\ - ${db} \\ - --faa ${faa_input} \\ - $args \\ - --log True \\ - --threads ${task.cpus} \\ - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - ampcombi: \$(ampcombi --version | sed 's/ampcombi //') - END_VERSIONS - """ - stub: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - def db = opt_amp_db? "--amp_database $opt_amp_db": "" - - """ - mkdir -p ${prefix} - touch ${prefix}/*diamond_matches.txt - touch ${prefix}/*ampcombi.csv - touch ${prefix}/*amp.faa - touch AMPcombi_summary.csv - touch AMPcombi_summary.html - touch *.log - - mkdir -p amp_ref_database - touch amp_ref_database/*.dmnd - touch amp_ref_database/*.clean.fasta - touch amp_ref_database/*.tsv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - ampcombi: \$(ampcombi --version | sed 's/ampcombi //') - END_VERSIONS - """ -} diff --git a/modules/nf-core/ampcombi/meta.yml b/modules/nf-core/ampcombi/meta.yml deleted file mode 100644 index be104d17..00000000 --- a/modules/nf-core/ampcombi/meta.yml +++ /dev/null @@ -1,101 +0,0 @@ ---- -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json -name: "ampcombi" -description: A tool to parse and summarise results from antimicrobial peptides tools and present functional classification. -keywords: - - antimicrobial peptides - - amps - - parsing - - reporting - - align - - macrel - - amplify - - hmmsearch - - neubi - - ampir - - DRAMP -tools: - - ampcombi: - description: "This tool parses the results of amp prediction tools into a single table and aligns the hits against a reference database of antimicrobial peptides for functional classifications." - homepage: "https://github.com/Darcy220606/AMPcombi" - documentation: "https://github.com/Darcy220606/AMPcombi" - tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" - licence: ["MIT"] -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - amp_input: - type: list - description: The path to the directory containing the results for the AMP tools for each sample processed or a list of files corresponding to each file generated by AMP tools. - pattern: "[*amptool.tsv, *amptool.tsv]" - - faa_input: - type: file - description: The path to the file corresponding to the respective protein fasta files with '.faa' extension. File names have to contain the corresponding sample name, i.e. sample_1.faa - pattern: "*.faa" - - opt_amp_db: - type: directory - description: The path to the folder containing the fasta and tsv database files. - pattern: "*/" -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - sample_dir: - type: directory - description: The output directory that contains the summary output and related alignment files for one sample. - pattern: "/*" - - txt: - type: file - description: An alignment file containing the results from the DIAMOND alignment step done on all AMP hits. - pattern: "/*/*_diamond_matches.txt" - - csv: - type: file - description: A file containing the summary report of all predicted AMP hits from all AMP tools given as input and the corresponding taxonomic and functional classification from the alignment step. - pattern: "/*/*_ampcombi.csv" - - faa: - type: file - description: A fasta file containing the amino acid sequences of all predicted AMP hits. - pattern: "/*/*_amp.faa" - - summary_csv: - type: file - description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. - pattern: "AMPcombi_summary.csv" - - summary_html: - type: file - description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. - pattern: "AMPcombi_summary.html" - - log: - type: file - description: A log file that captures the standard output ina log file. Can be activated by `--log`. - pattern: "*.log" - - results_db: - type: directory - description: If the AMP reference database is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder. - pattern: "/amp_ref_database" - - results_db_dmnd: - type: file - description: AMP reference database converted to DIAMOND database format. - pattern: "/amp_ref_database/*.dmnd" - - results_db_fasta: - type: file - description: AMP reference database fasta file, cleaned of diamond-uncompatible characters. - pattern: "/amp_ref_database/*.clean.fasta" - - results_db_tsv: - type: file - description: AMP reference database in tsv-format with two columns containing header and sequence. - pattern: "/amp_ref_database/*.tsv" -authors: - - "@darcy220606" - - "@louperelo" -maintainers: - - "@darcy220606" - - "@louperelo" diff --git a/modules/nf-core/ampcombi/tests/main.nf.test b/modules/nf-core/ampcombi/tests/main.nf.test deleted file mode 100644 index c2642193..00000000 --- a/modules/nf-core/ampcombi/tests/main.nf.test +++ /dev/null @@ -1,73 +0,0 @@ -nextflow_process { - - name "Test Process AMPCOMBI" - script "../main.nf" - process "AMPCOMBI" - tag "modules" - tag "modules_nfcore" - tag "antimicrobial peptides" - tag "ampcombi" - - test("ampcombi - metagenome") { - when { - process { - """ - amp_input = [ - [id:'sample_1'], - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/amplify/sample_1/sample_1_amplify.tsv', checkIfExists: true) - ] - ] - faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa/sample_1.faa', checkIfExists: true) - - input[0] = amp_input - input[1] = faa_input - input[2] = [] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out.sample_dir.collect { file(it[1]).getName() } + - process.out.txt.collect { file(it[1]).readLines()[0] } + - process.out.csv.collect { file(it[1]).readLines()[0] } + - process.out.faa.collect { file(it[1]).readLines()[0] } + - process.out.log.collect { file(it[1]).readLines().contains("ampir") } + - process.out.summary_csv.collect { file(it[1]).readLines().contains("Structure_Description") } + - process.out.versions ).match() } - ) - } - } - - test("ampcombi - metagenome - stub") { - options "-stub" - when { - process { - """ - amp_input = [ - [id:'sample_1'], - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/amplify/sample_1/sample_1_amplify.tsv', checkIfExists: true) - ] - ] - faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa/sample_1.faa', checkIfExists: true) - - input[0] = amp_input - input[1] = faa_input - input[2] = [] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } -} diff --git a/modules/nf-core/ampcombi/tests/main.nf.test.snap b/modules/nf-core/ampcombi/tests/main.nf.test.snap deleted file mode 100644 index 4a65913c..00000000 --- a/modules/nf-core/ampcombi/tests/main.nf.test.snap +++ /dev/null @@ -1,228 +0,0 @@ -{ - "ampcombi - metagenome - stub": { - "content": [ - { - "0": [ - [ - { - "id": "sample_1" - }, - [ - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e", - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "1": [ - [ - { - "id": "sample_1" - }, - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "10": [ - [ - { - "id": "sample_1" - }, - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "11": [ - "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" - ], - "2": [ - [ - { - "id": "sample_1" - }, - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "3": [ - [ - { - "id": "sample_1" - }, - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "4": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "5": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "6": [ - [ - { - "id": "sample_1" - }, - "*.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "7": [ - [ - { - "id": "sample_1" - }, - [ - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "8": [ - [ - { - "id": "sample_1" - }, - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "9": [ - [ - { - "id": "sample_1" - }, - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "csv": [ - [ - { - "id": "sample_1" - }, - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "faa": [ - [ - { - "id": "sample_1" - }, - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "log": [ - [ - { - "id": "sample_1" - }, - "*.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "results_db": [ - [ - { - "id": "sample_1" - }, - [ - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "results_db_dmnd": [ - [ - { - "id": "sample_1" - }, - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "results_db_fasta": [ - [ - { - "id": "sample_1" - }, - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "results_db_tsv": [ - [ - { - "id": "sample_1" - }, - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "sample_dir": [ - [ - { - "id": "sample_1" - }, - [ - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e", - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "summary_csv": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "summary_html": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "txt": [ - [ - { - "id": "sample_1" - }, - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "versions": [ - "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" - ] - } - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-04-23T21:10:33.296542147" - }, - "ampcombi - metagenome": { - "content": [ - [ - "sample_1", - "contig_id\ttarget_id\tpident\tevalue\tnident\tfull_qseq\tfull_sseq\tqseq\tsseq\tqcovhsp\tscovhsp", - "name,contig_id,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title", - ">NODE_737435_length_269_cov_0.887850_1", - false, - "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-04-24T11:13:53.578923548" - } -} \ No newline at end of file diff --git a/modules/nf-core/ampcombi/tests/tags.yml b/modules/nf-core/ampcombi/tests/tags.yml deleted file mode 100644 index 28fbd55c..00000000 --- a/modules/nf-core/ampcombi/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -ampcombi: - - "modules/nf-core/ampcombi/**" From 48cb25e9a695e003dd30099848a3e460083f475b Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 11:38:13 +0200 Subject: [PATCH 252/341] Fix linting, fix warning messages if no annotation files --- modules.json | 174 +++++++++++------------------------------- workflows/funcscan.nf | 16 ++-- 2 files changed, 52 insertions(+), 138 deletions(-) diff --git a/modules.json b/modules.json index 43035d64..b219cfd6 100644 --- a/modules.json +++ b/modules.json @@ -8,282 +8,202 @@ "abricate/run": { "branch": "master", "git_sha": "d19df066e54d6682cb534778418b586cadf30daa", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "ampcombi2/cluster": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "ampcombi2/complete": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "ampcombi2/parsetables": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "ampir": { "branch": "master", "git_sha": "8534344b57d22107b9a3829c92da71cb2b1329a8", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", "git_sha": "5f9b79852ecea362439d5a302aa204bdee0e7f97", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "amrfinderplus/run": { "branch": "master", "git_sha": "c0514dfc403fa97c96f549de6abe99f03c78fe8d", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "amrfinderplus/update": { "branch": "master", "git_sha": "8f4a5d5ad55715f6c905ab73ce49f677cf6092fc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "antismash/antismashlite": { "branch": "master", "git_sha": "39c00d0873ff072b2901d8ae1f36abe1522c90f2", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", "git_sha": "6c7bac5e7c4c00c43803df47e7db5d0c344b7ac4", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "bakta/bakta": { "branch": "master", "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "bakta/baktadbdownload": { "branch": "master", "git_sha": "7c06e6820fa3918bc28a040e794f8a2b39fabadb", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deeparg/downloaddata": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deeparg/predict": { "branch": "master", "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deepbgc/download": { "branch": "master", "git_sha": "f315f85d9ac6c321f6e3596493fd61019340df2a", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "deepbgc/pipeline": { "branch": "master", "git_sha": "0ea330bfd93fbbe5b5cae9afab565c73cc508583", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "fargene": { "branch": "master", "git_sha": "2506084773f9fa01b65b25058cd5a010f87395b4", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "gecco/run": { "branch": "master", "git_sha": "f9707f9499a90a46208873d23440e22ac8ad5ebc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "gunzip": { "branch": "master", "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/abricate": { "branch": "master", "git_sha": "be5430a0d9dc63f71d5140ea2a3489b439d0bcad", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/amrfinderplus": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/deeparg": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/rgi": { "branch": "master", "git_sha": "483e4838a2a009e826ea14da0dfc6bcaccef5ad1", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hamronization/summarize": { "branch": "master", "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "hmmer/hmmsearch": { "branch": "master", "git_sha": "b046a286c8240ebe3412ddf8ae901d47008d1ca7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "macrel/contigs": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/createdb": { "branch": "master", "git_sha": "18a43d316b6fd683dc2346867b42882b99811cfd", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", "git_sha": "5d849d54f06174c3313eb50c776d4916912db16b", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/databases": { "branch": "master", "git_sha": "151460db852d636979d9ff3ee631e2268060d4c3", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "mmseqs/taxonomy": { "branch": "master", "git_sha": "8455be677998258bf40ab3be550c6a96f456cc23", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "multiqc": { "branch": "master", "git_sha": "314d742bdb357a1df5f9b88427b3b6ac78aa33f7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "prodigal": { "branch": "master", "git_sha": "2a196d6bfea8b6b5f49fc1885e39fae5f50bc2a0", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "prokka": { "branch": "master", "git_sha": "49ebda931c36c2b282f7958d00e1236b751f1031", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "rgi/cardannotation": { "branch": "master", "git_sha": "dbbb0c509e044d2680b429ba622049d4a23426dc", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "rgi/main": { "branch": "master", "git_sha": "0ae1adbee6a09b4c5097e990b2db1f5ebe96265c", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "seqkit/seq": { "branch": "master", "git_sha": "2be41ca2cc780eca4293d1b0dd3850b0b7ac40a3", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", "git_sha": "09d3c8c29b31a2dfd610305b10550f0e1dbcd4a9", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "untar": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] } } }, @@ -292,26 +212,20 @@ "utils_nextflow_pipeline": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", "git_sha": "92de218a329bfc9a9033116eb5f65fd270e72ba3", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", - "installed_by": [ - "subworkflows" - ] + "installed_by": ["subworkflows"] } } } } } -} \ No newline at end of file +} diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 33abd904..9ba09d59 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -191,7 +191,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, @@ -205,7 +205,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -235,7 +235,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -260,7 +260,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -283,13 +283,13 @@ workflow FUNCSCAN { ch_prepped_input_long.faas .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GFF file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_prepped_input_long.gbks .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -301,13 +301,13 @@ workflow FUNCSCAN { ch_prepped_input_long.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_prepped_input_long.gbks .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GBK file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv From e305c57359489becc7b4708561f528c109e5fb89 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Fri, 5 Jul 2024 13:41:59 +0000 Subject: [PATCH 253/341] Apply suggestions from code review --- docs/usage.md | 2 +- nextflow_schema.json | 8 ++++---- subworkflows/local/bgc.nf | 12 ++++++------ workflows/funcscan.nf | 1 - 4 files changed, 11 insertions(+), 12 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index f209d264..3a3b0f0d 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -166,7 +166,7 @@ You should place all HMMs in a directory, supply them to the AMP or BGC workflow ``` :::warning -Ensure to wrap the path in double quotes if using an asterisk, to ensure Nextflow (not your shell) parses the wildcard. +Ensure to wrap in quotes if using an asterisk, to ensure Nextflow (not your shell) parses the wildcard ::: ### AMPcombi diff --git a/nextflow_schema.json b/nextflow_schema.json index 2749f83f..80023f9c 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -26,12 +26,12 @@ "outdir": { "type": "string", "format": "directory-path", - "description": "The output directory where the results will be saved. You have to use absolute paths to storage on cloud infrastructure.", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", "fa_icon": "fas fa-folder-open" }, "email": { "type": "string", - "description": "E-mail address for completion summary.", + "description": "Email address for completion summary.", "fa_icon": "fas fa-envelope", "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" @@ -478,7 +478,7 @@ "annotation_pyrodigal": { "title": "Annotation: Pyrodigal", "type": "object", - "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the Pyrodigal GitHub repository (https://github.com/althonos/pyrodigal) or its documentation (https://pyrodigal.readthedocs.io).", + "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the Pyrodigal GitHub repo (https://github.com/althonos/pyrodigal) or its documentation (https://pyrodigal.readthedocs.io).", "default": "", "properties": { "annotation_pyrodigal_singlemode": { @@ -512,7 +512,7 @@ "database_downloading_options": { "title": "Database downloading options", "type": "object", - "description": "General options for database downloading", + "description": "Generic options for database downloading", "default": "", "properties": { "save_db": { diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index bba68e70..deefcff4 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -38,7 +38,7 @@ workflow BGC { // Important for future maintenance: For CI tests, only the "else" option below is used. Both options should be tested locally whenever the antiSMASH module gets updated. if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { - ch_antismash_db = Channel + ch_antismash_databases = Channel .fromPath( params.bgc_antismash_db ) .first() @@ -64,13 +64,13 @@ workflow BGC { ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES ( UNTAR_CSS.out.untar.map{ it[1] }, UNTAR_DETECTION.out.untar.map{ it[1] }, UNTAR_MODULES.out.untar.map{ it[1] } ) ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.versions ) - ch_antismash_db = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database + ch_antismash_databases = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database ch_antismash_directory = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir } - ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_db, ch_antismash_directory, [] ) + ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) ch_versions = ch_versions.mix( ANTISMASH_ANTISMASHLITE.out.versions ) ch_antismashresults = ANTISMASH_ANTISMASHLITE.out.knownclusterblast_dir @@ -97,16 +97,16 @@ workflow BGC { if ( !params.bgc_skip_deepbgc ) { if ( params.bgc_deepbgc_db ) { - ch_deepbgc_db = Channel + ch_deepbgc_database = Channel .fromPath( params.bgc_deepbgc_db ) .first() } else { DEEPBGC_DOWNLOAD() - ch_deepbgc_db = DEEPBGC_DOWNLOAD.out.db + ch_deepbgc_database = DEEPBGC_DOWNLOAD.out.db ch_versions = ch_versions.mix( DEEPBGC_DOWNLOAD.out.versions ) } - DEEPBGC_PIPELINE ( gbks, ch_deepbgc_db ) + DEEPBGC_PIPELINE ( gbks, ch_deepbgc_database ) ch_versions = ch_versions.mix( DEEPBGC_PIPELINE.out.versions ) ch_bgcresults_for_combgc = ch_bgcresults_for_combgc.mix( DEEPBGC_PIPELINE.out.bgc_tsv ) } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 9ba09d59..a5a3ac65 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -375,7 +375,6 @@ workflow FUNCSCAN { ) emit: - // prepped_input = ch_prepped_input // TODO: Check which channels specifically shall be emitted multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html versions = ch_versions // channel: [ path(versions.yml) ] } From 61b220c8223e96b3a04844acdbb5fd0b5f2f3107 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 5 Jul 2024 16:17:56 +0200 Subject: [PATCH 254/341] Fixed antismash-conda download issue, removed deprecated ampcombi + minor updates see changelog --- CHANGELOG.md | 5 +- docs/usage.md | 2 +- modules.json | 11 +- modules/nf-core/ampcombi/environment.yml | 11 - modules/nf-core/ampcombi/main.nf | 87 ------- modules/nf-core/ampcombi/meta.yml | 101 -------- modules/nf-core/ampcombi/tests/main.nf.test | 73 ------ .../nf-core/ampcombi/tests/main.nf.test.snap | 228 ------------------ modules/nf-core/ampcombi/tests/tags.yml | 2 - modules/nf-core/fargene/tests/main.nf.test | 49 ++++ .../nf-core/fargene/tests/main.nf.test.snap | 24 ++ modules/nf-core/fargene/tests/tags.yml | 2 + modules/nf-core/gunzip/main.nf | 13 +- modules/nf-core/gunzip/meta.yml | 1 + modules/nf-core/gunzip/tests/main.nf.test | 121 ++++++++++ .../nf-core/gunzip/tests/main.nf.test.snap | 134 ++++++++++ modules/nf-core/gunzip/tests/nextflow.config | 5 + modules/nf-core/gunzip/tests/tags.yml | 2 + modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- .../nf-core/multiqc/tests/main.nf.test.snap | 18 +- nextflow_schema.json | 4 +- subworkflows/local/bgc.nf | 11 +- .../utils_nfcore_funcscan_pipeline/main.nf | 3 +- workflows/funcscan.nf | 16 +- 25 files changed, 387 insertions(+), 542 deletions(-) delete mode 100644 modules/nf-core/ampcombi/environment.yml delete mode 100644 modules/nf-core/ampcombi/main.nf delete mode 100644 modules/nf-core/ampcombi/meta.yml delete mode 100644 modules/nf-core/ampcombi/tests/main.nf.test delete mode 100644 modules/nf-core/ampcombi/tests/main.nf.test.snap delete mode 100644 modules/nf-core/ampcombi/tests/tags.yml create mode 100644 modules/nf-core/fargene/tests/main.nf.test create mode 100644 modules/nf-core/fargene/tests/main.nf.test.snap create mode 100644 modules/nf-core/fargene/tests/tags.yml create mode 100644 modules/nf-core/gunzip/tests/main.nf.test create mode 100644 modules/nf-core/gunzip/tests/main.nf.test.snap create mode 100644 modules/nf-core/gunzip/tests/nextflow.config create mode 100644 modules/nf-core/gunzip/tests/tags.yml diff --git a/CHANGELOG.md b/CHANGELOG.md index 3de9e557..9cacbe49 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,10 +28,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) -- [#392](https://github.com/nf-core/funcscan/pull/392) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) +- [#392](https://github.com/nf-core/funcscan/pull/392) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) - [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) +- [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated conda module, fixed variable name in BGC workflow, updated minor parts in docs (usage, paramter schema). (by @jasmezz) ### `Dependencies` @@ -45,7 +46,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | GECCO | 0.9.8 | 0.9.10 | | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | -| MultiQC | 1.15 | 1.19 | +| MultiQC | 1.15 | 1.22.3 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | tabix/htslib | 1.11 | 1.19.1 | diff --git a/docs/usage.md b/docs/usage.md index 3a3b0f0d..2ed242d8 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -166,7 +166,7 @@ You should place all HMMs in a directory, supply them to the AMP or BGC workflow ``` :::warning -Ensure to wrap in quotes if using an asterisk, to ensure Nextflow (not your shell) parses the wildcard +Ensure to wrap this path in double quotes if using an asterisk, to ensure Nextflow (not your shell) parses the wildcard. ::: ### AMPcombi diff --git a/modules.json b/modules.json index 797e26d2..7958ff7e 100644 --- a/modules.json +++ b/modules.json @@ -10,11 +10,6 @@ "git_sha": "d19df066e54d6682cb534778418b586cadf30daa", "installed_by": ["modules"] }, - "ampcombi": { - "branch": "master", - "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", - "installed_by": ["modules"] - }, "ampcombi2/cluster": { "branch": "master", "git_sha": "900f6c970712e41b783e21e5dfc30f052174b5cd", @@ -92,7 +87,7 @@ }, "fargene": { "branch": "master", - "git_sha": "2506084773f9fa01b65b25058cd5a010f87395b4", + "git_sha": "a7231cbccb86535529e33859e05d19ac93f3ea04", "installed_by": ["modules"] }, "gecco/run": { @@ -102,7 +97,7 @@ }, "gunzip": { "branch": "master", - "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", + "git_sha": "a7231cbccb86535529e33859e05d19ac93f3ea04", "installed_by": ["modules"] }, "hamronization/abricate": { @@ -167,7 +162,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", + "git_sha": "314d742bdb357a1df5f9b88427b3b6ac78aa33f7", "installed_by": ["modules"] }, "prodigal": { diff --git a/modules/nf-core/ampcombi/environment.yml b/modules/nf-core/ampcombi/environment.yml deleted file mode 100644 index 0305a5f7..00000000 --- a/modules/nf-core/ampcombi/environment.yml +++ /dev/null @@ -1,11 +0,0 @@ ---- -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json -name: "ampcombi" -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - bioconda::ampcombi=0.1.7 - - python=3.11 - - pandas=1.5.2 diff --git a/modules/nf-core/ampcombi/main.nf b/modules/nf-core/ampcombi/main.nf deleted file mode 100644 index 1cbc9ba3..00000000 --- a/modules/nf-core/ampcombi/main.nf +++ /dev/null @@ -1,87 +0,0 @@ -def deprecation_message = """ -WARNING: This module has been deprecated. - -Reason: -This module is no longer recommended for use to parse results from antimicrobial tools. -It is recommended to use ampcombi v.0.2.2 submodules instead: -- nf-core/modules/ampcombi2/parse_tables -- nf-core/modules/ampcombi2/complete -- nf-core/modules/ampcombi2/cluster - -""" -process AMPCOMBI { - tag "$meta.id" - label 'process_medium' - - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ampcombi:0.1.7--pyhdfd78af_0': - 'biocontainers/ampcombi:0.1.7--pyhdfd78af_0' }" - - input: - tuple val(meta), path(amp_input) - path(faa_input) - path(opt_amp_db) - - output: - tuple val(meta), path("${meta.id}/") , emit: sample_dir - tuple val(meta), path("${meta.id}/*diamond_matches.txt"), emit: txt - tuple val(meta), path("${meta.id}/*ampcombi.csv") , emit: csv - tuple val(meta), path("${meta.id}/*amp.faa") , emit: faa - tuple val(meta), path("AMPcombi_summary.csv") , optional:true, emit: summary_csv - tuple val(meta), path("AMPcombi_summary.html") , optional:true, emit: summary_html - tuple val(meta), path("*.log") , optional:true, emit: log - tuple val(meta), path("amp_ref_database/") , optional:true, emit: results_db - tuple val(meta), path("amp_ref_database/*.dmnd") , optional:true, emit: results_db_dmnd - tuple val(meta), path("amp_ref_database/*.clean.fasta") , optional:true, emit: results_db_fasta - tuple val(meta), path("amp_ref_database/*.tsv") , optional:true, emit: results_db_tsv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - assert true: deprecation_message - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - def db = opt_amp_db? "--amp_database $opt_amp_db": "" - """ - ampcombi \\ - --path_list '${amp_input.collect{"$it"}.join("' '")}' \\ - --sample_list ${prefix} \\ - ${db} \\ - --faa ${faa_input} \\ - $args \\ - --log True \\ - --threads ${task.cpus} \\ - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - ampcombi: \$(ampcombi --version | sed 's/ampcombi //') - END_VERSIONS - """ - stub: - def args = task.ext.args ?: '' - def prefix = task.ext.prefix ?: "${meta.id}" - def db = opt_amp_db? "--amp_database $opt_amp_db": "" - - """ - mkdir -p ${prefix} - touch ${prefix}/*diamond_matches.txt - touch ${prefix}/*ampcombi.csv - touch ${prefix}/*amp.faa - touch AMPcombi_summary.csv - touch AMPcombi_summary.html - touch *.log - - mkdir -p amp_ref_database - touch amp_ref_database/*.dmnd - touch amp_ref_database/*.clean.fasta - touch amp_ref_database/*.tsv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - ampcombi: \$(ampcombi --version | sed 's/ampcombi //') - END_VERSIONS - """ -} diff --git a/modules/nf-core/ampcombi/meta.yml b/modules/nf-core/ampcombi/meta.yml deleted file mode 100644 index be104d17..00000000 --- a/modules/nf-core/ampcombi/meta.yml +++ /dev/null @@ -1,101 +0,0 @@ ---- -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json -name: "ampcombi" -description: A tool to parse and summarise results from antimicrobial peptides tools and present functional classification. -keywords: - - antimicrobial peptides - - amps - - parsing - - reporting - - align - - macrel - - amplify - - hmmsearch - - neubi - - ampir - - DRAMP -tools: - - ampcombi: - description: "This tool parses the results of amp prediction tools into a single table and aligns the hits against a reference database of antimicrobial peptides for functional classifications." - homepage: "https://github.com/Darcy220606/AMPcombi" - documentation: "https://github.com/Darcy220606/AMPcombi" - tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev" - licence: ["MIT"] -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - amp_input: - type: list - description: The path to the directory containing the results for the AMP tools for each sample processed or a list of files corresponding to each file generated by AMP tools. - pattern: "[*amptool.tsv, *amptool.tsv]" - - faa_input: - type: file - description: The path to the file corresponding to the respective protein fasta files with '.faa' extension. File names have to contain the corresponding sample name, i.e. sample_1.faa - pattern: "*.faa" - - opt_amp_db: - type: directory - description: The path to the folder containing the fasta and tsv database files. - pattern: "*/" -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" - - sample_dir: - type: directory - description: The output directory that contains the summary output and related alignment files for one sample. - pattern: "/*" - - txt: - type: file - description: An alignment file containing the results from the DIAMOND alignment step done on all AMP hits. - pattern: "/*/*_diamond_matches.txt" - - csv: - type: file - description: A file containing the summary report of all predicted AMP hits from all AMP tools given as input and the corresponding taxonomic and functional classification from the alignment step. - pattern: "/*/*_ampcombi.csv" - - faa: - type: file - description: A fasta file containing the amino acid sequences of all predicted AMP hits. - pattern: "/*/*_amp.faa" - - summary_csv: - type: file - description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. - pattern: "AMPcombi_summary.csv" - - summary_html: - type: file - description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`. - pattern: "AMPcombi_summary.html" - - log: - type: file - description: A log file that captures the standard output ina log file. Can be activated by `--log`. - pattern: "*.log" - - results_db: - type: directory - description: If the AMP reference database is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder. - pattern: "/amp_ref_database" - - results_db_dmnd: - type: file - description: AMP reference database converted to DIAMOND database format. - pattern: "/amp_ref_database/*.dmnd" - - results_db_fasta: - type: file - description: AMP reference database fasta file, cleaned of diamond-uncompatible characters. - pattern: "/amp_ref_database/*.clean.fasta" - - results_db_tsv: - type: file - description: AMP reference database in tsv-format with two columns containing header and sequence. - pattern: "/amp_ref_database/*.tsv" -authors: - - "@darcy220606" - - "@louperelo" -maintainers: - - "@darcy220606" - - "@louperelo" diff --git a/modules/nf-core/ampcombi/tests/main.nf.test b/modules/nf-core/ampcombi/tests/main.nf.test deleted file mode 100644 index c2642193..00000000 --- a/modules/nf-core/ampcombi/tests/main.nf.test +++ /dev/null @@ -1,73 +0,0 @@ -nextflow_process { - - name "Test Process AMPCOMBI" - script "../main.nf" - process "AMPCOMBI" - tag "modules" - tag "modules_nfcore" - tag "antimicrobial peptides" - tag "ampcombi" - - test("ampcombi - metagenome") { - when { - process { - """ - amp_input = [ - [id:'sample_1'], - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/amplify/sample_1/sample_1_amplify.tsv', checkIfExists: true) - ] - ] - faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa/sample_1.faa', checkIfExists: true) - - input[0] = amp_input - input[1] = faa_input - input[2] = [] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out.sample_dir.collect { file(it[1]).getName() } + - process.out.txt.collect { file(it[1]).readLines()[0] } + - process.out.csv.collect { file(it[1]).readLines()[0] } + - process.out.faa.collect { file(it[1]).readLines()[0] } + - process.out.log.collect { file(it[1]).readLines().contains("ampir") } + - process.out.summary_csv.collect { file(it[1]).readLines().contains("Structure_Description") } + - process.out.versions ).match() } - ) - } - } - - test("ampcombi - metagenome - stub") { - options "-stub" - when { - process { - """ - amp_input = [ - [id:'sample_1'], - [ - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/ampir/sample_1/sample_1.ampir.tsv', checkIfExists: true), - file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_files/amplify/sample_1/sample_1_amplify.tsv', checkIfExists: true) - ] - ] - faa_input = file('https://github.com/nf-core/test-datasets/raw/modules/data/delete_me/ampcombi/test_faa/sample_1.faa', checkIfExists: true) - - input[0] = amp_input - input[1] = faa_input - input[2] = [] - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot(process.out).match() } - ) - } - } -} diff --git a/modules/nf-core/ampcombi/tests/main.nf.test.snap b/modules/nf-core/ampcombi/tests/main.nf.test.snap deleted file mode 100644 index 4a65913c..00000000 --- a/modules/nf-core/ampcombi/tests/main.nf.test.snap +++ /dev/null @@ -1,228 +0,0 @@ -{ - "ampcombi - metagenome - stub": { - "content": [ - { - "0": [ - [ - { - "id": "sample_1" - }, - [ - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e", - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "1": [ - [ - { - "id": "sample_1" - }, - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "10": [ - [ - { - "id": "sample_1" - }, - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "11": [ - "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" - ], - "2": [ - [ - { - "id": "sample_1" - }, - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "3": [ - [ - { - "id": "sample_1" - }, - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "4": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "5": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "6": [ - [ - { - "id": "sample_1" - }, - "*.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "7": [ - [ - { - "id": "sample_1" - }, - [ - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "8": [ - [ - { - "id": "sample_1" - }, - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "9": [ - [ - { - "id": "sample_1" - }, - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "csv": [ - [ - { - "id": "sample_1" - }, - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "faa": [ - [ - { - "id": "sample_1" - }, - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "log": [ - [ - { - "id": "sample_1" - }, - "*.log:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "results_db": [ - [ - { - "id": "sample_1" - }, - [ - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e", - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "results_db_dmnd": [ - [ - { - "id": "sample_1" - }, - "*.dmnd:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "results_db_fasta": [ - [ - { - "id": "sample_1" - }, - "*.clean.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "results_db_tsv": [ - [ - { - "id": "sample_1" - }, - "*.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "sample_dir": [ - [ - { - "id": "sample_1" - }, - [ - "*amp.faa:md5,d41d8cd98f00b204e9800998ecf8427e", - "*ampcombi.csv:md5,d41d8cd98f00b204e9800998ecf8427e", - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ] - ], - "summary_csv": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.csv:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "summary_html": [ - [ - { - "id": "sample_1" - }, - "AMPcombi_summary.html:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "txt": [ - [ - { - "id": "sample_1" - }, - "*diamond_matches.txt:md5,d41d8cd98f00b204e9800998ecf8427e" - ] - ], - "versions": [ - "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" - ] - } - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-04-23T21:10:33.296542147" - }, - "ampcombi - metagenome": { - "content": [ - [ - "sample_1", - "contig_id\ttarget_id\tpident\tevalue\tnident\tfull_qseq\tfull_sseq\tqseq\tsseq\tqcovhsp\tscovhsp", - "name,contig_id,prob_ampir,prob_amplify,aa_sequence,target_id,pident,evalue,Sequence,Sequence_Length,Name,Swiss_Prot_Entry,Family,Gene,Source,Activity,Protein_existence,Structure,Structure_Description,PDB_ID,Comments,Target_Organism,Hemolytic_activity,Linear/Cyclic/Branched,N-terminal_Modification,C-terminal_Modification,Other_Modifications,Stereochemistry,Cytotoxicity,Binding_Traget,Pubmed_ID,Reference,Author,Title", - ">NODE_737435_length_269_cov_0.887850_1", - false, - "versions.yml:md5,b9ec8aabc26aa6c5129da76c119e60b0" - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-04-24T11:13:53.578923548" - } -} \ No newline at end of file diff --git a/modules/nf-core/ampcombi/tests/tags.yml b/modules/nf-core/ampcombi/tests/tags.yml deleted file mode 100644 index 28fbd55c..00000000 --- a/modules/nf-core/ampcombi/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -ampcombi: - - "modules/nf-core/ampcombi/**" diff --git a/modules/nf-core/fargene/tests/main.nf.test b/modules/nf-core/fargene/tests/main.nf.test new file mode 100644 index 00000000..4e2c5353 --- /dev/null +++ b/modules/nf-core/fargene/tests/main.nf.test @@ -0,0 +1,49 @@ +nextflow_process { + + name "Test Process FARGENE" + script "../main.nf" + process "FARGENE" + + tag "modules" + tag "modules_nfcore" + tag "fargene" + tag "gunzip" + + test("fargene - bacteroides fragilis - contigs.fa.gz") { + + setup { + + run("GUNZIP") { + script "../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + ]) + """ + } + } + } + + when { + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'class_a' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.versions).match("versions") }, + { assert snapshot(process.out.txt).match("txt") }, + { assert path(process.out.log.get(0).get(1)).exists() }, + ) + } + + } + +} diff --git a/modules/nf-core/fargene/tests/main.nf.test.snap b/modules/nf-core/fargene/tests/main.nf.test.snap new file mode 100644 index 00000000..0e28de41 --- /dev/null +++ b/modules/nf-core/fargene/tests/main.nf.test.snap @@ -0,0 +1,24 @@ +{ + "txt": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50" + ] + ] + ], + "timestamp": "2023-11-28T16:42:10.29998128" + }, + "versions": { + "content": [ + [ + "versions.yml:md5,a146d432794c87b5850fb7c4cbee11fc" + ] + ], + "timestamp": "2023-11-28T16:42:10.290144568" + } +} \ No newline at end of file diff --git a/modules/nf-core/fargene/tests/tags.yml b/modules/nf-core/fargene/tests/tags.yml new file mode 100644 index 00000000..c470032f --- /dev/null +++ b/modules/nf-core/fargene/tests/tags.yml @@ -0,0 +1,2 @@ +fargene: + - "modules/nf-core/fargene/**" diff --git a/modules/nf-core/gunzip/main.nf b/modules/nf-core/gunzip/main.nf index 468a6f28..4ae609fb 100644 --- a/modules/nf-core/gunzip/main.nf +++ b/modules/nf-core/gunzip/main.nf @@ -18,8 +18,11 @@ process GUNZIP { task.ext.when == null || task.ext.when script: - def args = task.ext.args ?: '' - gunzip = archive.toString() - '.gz' + def args = task.ext.args ?: '' + def extension = ( archive.toString() - '.gz' ).tokenize('.')[-1] + def name = archive.toString() - '.gz' - ".$extension" + def prefix = task.ext.prefix ?: name + gunzip = prefix + ".$extension" """ # Not calling gunzip itself because it creates files # with the original group ownership rather than the @@ -37,7 +40,11 @@ process GUNZIP { """ stub: - gunzip = archive.toString() - '.gz' + def args = task.ext.args ?: '' + def extension = ( archive.toString() - '.gz' ).tokenize('.')[-1] + def name = archive.toString() - '.gz' - ".$extension" + def prefix = task.ext.prefix ?: name + gunzip = prefix + ".$extension" """ touch $gunzip cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/gunzip/meta.yml b/modules/nf-core/gunzip/meta.yml index 231034f2..f32973a0 100644 --- a/modules/nf-core/gunzip/meta.yml +++ b/modules/nf-core/gunzip/meta.yml @@ -37,3 +37,4 @@ maintainers: - "@joseespinosa" - "@drpatelh" - "@jfy133" + - "@gallvp" diff --git a/modules/nf-core/gunzip/tests/main.nf.test b/modules/nf-core/gunzip/tests/main.nf.test new file mode 100644 index 00000000..776211ad --- /dev/null +++ b/modules/nf-core/gunzip/tests/main.nf.test @@ -0,0 +1,121 @@ +nextflow_process { + + name "Test Process GUNZIP" + script "../main.nf" + process "GUNZIP" + tag "gunzip" + tag "modules_nfcore" + tag "modules" + + test("Should run without failures") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([ + [], + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ] + ) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("Should run without failures - prefix") { + + config './nextflow.config' + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([ + [ id: 'test' ], + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ] + ) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("Should run without failures - stub") { + + options '-stub' + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([ + [], + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ] + ) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("Should run without failures - prefix - stub") { + + options '-stub' + config './nextflow.config' + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([ + [ id: 'test' ], + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ] + ) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/gunzip/tests/main.nf.test.snap b/modules/nf-core/gunzip/tests/main.nf.test.snap new file mode 100644 index 00000000..069967e7 --- /dev/null +++ b/modules/nf-core/gunzip/tests/main.nf.test.snap @@ -0,0 +1,134 @@ +{ + "Should run without failures - prefix - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.xyz.fastq:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ], + "gunzip": [ + [ + { + "id": "test" + }, + "test.xyz.fastq:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T11:35:10.861293" + }, + "Should run without failures - stub": { + "content": [ + { + "0": [ + [ + [ + + ], + "test_1.fastq:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ], + "gunzip": [ + [ + [ + + ], + "test_1.fastq:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T11:35:05.857145" + }, + "Should run without failures": { + "content": [ + { + "0": [ + [ + [ + + ], + "test_1.fastq:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "1": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ], + "gunzip": [ + [ + [ + + ], + "test_1.fastq:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "versions": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2023-10-17T15:35:37.690477896" + }, + "Should run without failures - prefix": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.xyz.fastq:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "1": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ], + "gunzip": [ + [ + { + "id": "test" + }, + "test.xyz.fastq:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "versions": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-06-25T11:33:32.921739" + } +} \ No newline at end of file diff --git a/modules/nf-core/gunzip/tests/nextflow.config b/modules/nf-core/gunzip/tests/nextflow.config new file mode 100644 index 00000000..dec77642 --- /dev/null +++ b/modules/nf-core/gunzip/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: GUNZIP { + ext.prefix = { "${meta.id}.xyz" } + } +} diff --git a/modules/nf-core/gunzip/tests/tags.yml b/modules/nf-core/gunzip/tests/tags.yml new file mode 100644 index 00000000..fd3f6915 --- /dev/null +++ b/modules/nf-core/gunzip/tests/tags.yml @@ -0,0 +1,2 @@ +gunzip: + - modules/nf-core/gunzip/** diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index ca39fb67..ecb7dd7b 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.21 + - bioconda::multiqc=1.22.3 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 47ac352f..2581a496 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.21--pyhdfd78af_0' : - 'biocontainers/multiqc:1.21--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.22.3--pyhdfd78af_0' : + 'biocontainers/multiqc:1.22.3--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index bfebd802..0a4760e4 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:48:55.657331" + "timestamp": "2024-06-25T12:31:21.878452033" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:49:49.071937" + "timestamp": "2024-06-25T12:32:02.322196503" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" + "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" ] ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.2" }, - "timestamp": "2024-02-29T08:49:25.457567" + "timestamp": "2024-06-25T12:31:50.064227638" } } \ No newline at end of file diff --git a/nextflow_schema.json b/nextflow_schema.json index 80023f9c..632e13bb 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -478,7 +478,7 @@ "annotation_pyrodigal": { "title": "Annotation: Pyrodigal", "type": "object", - "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the Pyrodigal GitHub repo (https://github.com/althonos/pyrodigal) or its documentation (https://pyrodigal.readthedocs.io).", + "description": "Pyrodigal is a resource-optimized wrapper around Prodigal, producing protein-coding gene predictions of bacterial and archaeal genomes. Read more at the Pyrodigal GitHub repository (https://github.com/althonos/pyrodigal) or its documentation (https://pyrodigal.readthedocs.io).", "default": "", "properties": { "annotation_pyrodigal_singlemode": { @@ -512,7 +512,7 @@ "database_downloading_options": { "title": "Database downloading options", "type": "object", - "description": "Generic options for database downloading", + "description": "General options for database downloading", "default": "", "properties": { "save_db": { diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf index 61be2d40..b939a18a 100644 --- a/subworkflows/local/bgc.nf +++ b/subworkflows/local/bgc.nf @@ -39,13 +39,21 @@ workflow BGC { if ( params.bgc_antismash_db && params.bgc_antismash_installdir ) { ch_antismash_databases = Channel - .fromPath( params.bgc_antismash_databases ) + .fromPath( params.bgc_antismash_db ) .first() ch_antismash_directory = Channel .fromPath( params.bgc_antismash_installdir ) .first() + } else if ( params.bgc_antismash_db && ( session.config.conda && session.config.conda.enabled ) ) { + + ch_antismash_databases = Channel + .fromPath( params.bgc_antismash_db ) + .first() + + ch_antismash_directory = [] + } else { // May need to update on each new version of antismash-lite due to changes to scripts inside these tars @@ -67,7 +75,6 @@ workflow BGC { ch_antismash_databases = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.database ch_antismash_directory = ANTISMASH_ANTISMASHLITEDOWNLOADDATABASES.out.antismash_dir - } ANTISMASH_ANTISMASHLITE ( gbks, ch_antismash_databases, ch_antismash_directory, [] ) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 41126ccd..aafe7e86 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -152,8 +152,7 @@ def validateInputParameters() { } // 3. Give warning if not using container system assuming conda - - if ( params.run_bgc_screening && ( !params.bgc_antismash_db || !params.bgc_antismash_installdir ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { + if ( params.run_bgc_screening && ( !params.bgc_antismash_db ) && !params.bgc_skip_antismash && ( session.config.conda && session.config.conda.enabled ) ) { log.warn "[nf-core/funcscan] Running antiSMASH download database module, and detected conda has been enabled. Assuming using conda for pipeline run. Check config if this is not expected!" } } diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 38391fbf..a5a3ac65 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -191,7 +191,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, @@ -205,7 +205,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -235,7 +235,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -260,7 +260,7 @@ workflow FUNCSCAN { ch_prepped_input.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. ARG screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -283,13 +283,13 @@ workflow FUNCSCAN { ch_prepped_input_long.faas .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GFF file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GFF file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_prepped_input_long.gbks .filter { meta, file -> - if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file != [] && file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv @@ -301,13 +301,13 @@ workflow FUNCSCAN { ch_prepped_input_long.faas .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty FAA file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty FAA file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_prepped_input_long.gbks .filter { meta, file -> - if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced produced an empty GBK file. AMP screening tools requiring this file will not be executed: ${meta.id}") + if ( file.isEmpty() ) log.warn("[nf-core/funcscan] Annotation of following sample produced an empty GBK file. BGC screening tools requiring this file will not be executed: ${meta.id}") !file.isEmpty() }, ch_taxonomy_tsv From 3052a140abd900990e3b9fc0b1315127cba2be7b Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Sun, 7 Jul 2024 20:25:33 +0200 Subject: [PATCH 255/341] Update CHANGELOG.md Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9cacbe49..1d68a221 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -32,7 +32,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) -- [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated conda module, fixed variable name in BGC workflow, updated minor parts in docs (usage, paramter schema). (by @jasmezz) +- [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) ### `Dependencies` From ab3eda57aeaa87df4f3ec67bd99e384437032eff Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 8 Jul 2024 14:37:01 +0200 Subject: [PATCH 256/341] Clean up and add missing version numbers to CHANGELOG --- CHANGELOG.md | 7 ++++++- modules/nf-core/bioawk/environment.yml | 7 ------- 2 files changed, 6 insertions(+), 8 deletions(-) delete mode 100644 modules/nf-core/bioawk/environment.yml diff --git a/CHANGELOG.md b/CHANGELOG.md index 59872ada..e67c236b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,7 +16,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1. (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) -- [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) - [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @jasmezz) ### `Fixed` @@ -43,18 +42,24 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | AMPlify | 1.1.0 | 2.0.0 | | AMRFinderPlus | 3.11.18 | 3.12.8 | | antiSMASH | 6.1.1 | 7.1.0 | +| bioawk | 1.0 | NA | | DeepARG | 1.0.2 | 1.0.4 | | DeepBGC | 0.1.30 | 0.1.31 | | GECCO | 0.9.8 | 0.9.10 | | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | +| MMSeqs | NA | 2:15.6f452 | | MultiQC | 1.15 | 1.22.3 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | +| seqkit | NA | 2.8.1 | | tabix/htslib | 1.11 | 1.19.1 | ### `Deprecated` +- [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) +- [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. Bioawk is replaced with seqkit (by @jfy133, @darcy220606) + ## v1.1.6 - [2024-07-08] ### `Added` diff --git a/modules/nf-core/bioawk/environment.yml b/modules/nf-core/bioawk/environment.yml deleted file mode 100644 index 5fdfd417..00000000 --- a/modules/nf-core/bioawk/environment.yml +++ /dev/null @@ -1,7 +0,0 @@ -name: bioawk -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - bioconda::bioawk=1.0 From 0789878c44bd5c64ada6a517ed85264359d2bcd5 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Mon, 8 Jul 2024 15:26:05 +0000 Subject: [PATCH 257/341] Apply suggestions from code review [skip ci] Co-authored-by: James A. Fellows Yates --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e67c236b..38958df7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,7 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#375](https://github.com/nf-core/funcscan/pull/375) Merged pipeline template of nf-core/tools version 2.14.1. (by @jfy133) - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) -- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @jasmezz) +- [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @Darcy220606, @jasmezz) ### `Fixed` From 33f55b5306573c630c959965bea94a71aef74375 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 9 Jul 2024 14:03:58 +0200 Subject: [PATCH 258/341] Apply suggestions from code review --- tests/test_full.nf.test | 76 +++++++-------- tests/test_full.nf.test.snap | 38 ++++---- tests/test_taxonomy_bakta.nf.test | 69 +++++++++++--- tests/test_taxonomy_bakta.nf.test.snap | 100 +++++++++++++++++--- tests/test_taxonomy_prokka.nf.test | 67 ++++++++++--- tests/test_taxonomy_prokka.nf.test.snap | 104 +++++++++++++++++---- tests/test_taxonomy_pyrodigal.nf.test | 71 ++++++++++---- tests/test_taxonomy_pyrodigal.nf.test.snap | 102 +++++++++++++++++--- 8 files changed, 480 insertions(+), 147 deletions(-) diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 3e64cf07..93303734 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -227,25 +227,25 @@ nextflow_pipeline { // fARGene { assert snapshot( - path("$outputDir/arg/fargene/ERZ1664501/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664503/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664504/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664505/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664506/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664507/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664508/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664509/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664510/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664511/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664515/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664516/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664517/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664518/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664520/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664521/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664523/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664524/class_b_1_2/results_summary.txt"), - path("$outputDir/arg/fargene/ERZ1664528/class_b_1_2/results_summary.txt") + path("$outputDir/arg/fargene/ERZ1664501/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664503/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664504/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664505/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664506/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664507/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664508/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664509/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664510/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664511/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664515/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664516/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664517/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664518/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664520/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664521/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664523/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664524/class_a/results_summary.txt"), + path("$outputDir/arg/fargene/ERZ1664528/class_a/results_summary.txt") ).match("fargene") }, // hAMRonization @@ -255,25 +255,25 @@ nextflow_pipeline { // antiSMASH { assert snapshot( - path("$outputDir/bgc/antismash/ERZ1664501/ERZ1664501.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664503/ERZ1664503.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664504/ERZ1664504.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664505/ERZ1664505.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664506/ERZ1664506.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664507/ERZ1664507.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664508/ERZ1664508.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664509/ERZ1664509.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664510/ERZ1664510.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664511/ERZ1664511.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664515/ERZ1664515.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664516/ERZ1664516.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664517/ERZ1664517.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664518/ERZ1664518.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664520/ERZ1664520.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664521/ERZ1664521.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664523/ERZ1664523.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664524/ERZ1664524.gbk").text.contains("##antiSMASH-Data-START##"), - path("$outputDir/bgc/antismash/ERZ1664528/ERZ1664528.gbk").text.contains("##antiSMASH-Data-START##") + path("$outputDir/bgc/antismash/ERZ1664501/ERZ1664501.gbk").text.contains("ccgcccatat cctttctgtc accgactcgg"), + path("$outputDir/bgc/antismash/ERZ1664503/ERZ1664503.gbk").text.contains("agaaggaacc gagcttgata aaacctatgc"), + path("$outputDir/bgc/antismash/ERZ1664504/ERZ1664504.gbk").text.contains("aggcaatacc ggctccaaca acagcagatt"), + path("$outputDir/bgc/antismash/ERZ1664505/ERZ1664505.gbk").text.contains("agggccacgc acacgggctc ggtgcacccc"), + path("$outputDir/bgc/antismash/ERZ1664506/ERZ1664506.gbk").text.contains("acaggatgga gcattgacta cattctggat"), + path("$outputDir/bgc/antismash/ERZ1664507/ERZ1664507.gbk").text.contains("aaagcaggaa aaagctgata acgcccgccc"), + path("$outputDir/bgc/antismash/ERZ1664508/ERZ1664508.gbk").text.contains("gggccgtttc gcggtaggcc tggttcatat"), + path("$outputDir/bgc/antismash/ERZ1664509/ERZ1664509.gbk").text.contains("aagcagtggg tctaaggcga agtcataccc"), + path("$outputDir/bgc/antismash/ERZ1664510/ERZ1664510.gbk").text.contains("ttcgcgataa agcgttccaa tggggatgag"), + path("$outputDir/bgc/antismash/ERZ1664511/ERZ1664511.gbk").text.contains("tttttgggaa cggcgtccgt tctcaaagag"), + path("$outputDir/bgc/antismash/ERZ1664515/ERZ1664515.gbk").text.contains("tattgcaaac atatcaagca ccttcccttc"), + path("$outputDir/bgc/antismash/ERZ1664516/ERZ1664516.gbk").text.contains("aactccctgg ttgaaccggc cgtaatactt"), + path("$outputDir/bgc/antismash/ERZ1664517/ERZ1664517.gbk").text.contains("gacgctttct ttcagaaacg ttttcccctt"), + path("$outputDir/bgc/antismash/ERZ1664518/ERZ1664518.gbk").text.contains("cagcgcataa gtctgcgtca cctgtcccag"), + path("$outputDir/bgc/antismash/ERZ1664520/ERZ1664520.gbk").text.contains("ggagtttttg cgctttgacc gccacgggga"), + path("$outputDir/bgc/antismash/ERZ1664521/ERZ1664521.gbk").text.contains("ggtaaaggaa accatccggc ggccaatctg"), + path("$outputDir/bgc/antismash/ERZ1664523/ERZ1664523.gbk").text.contains("gctgtgggga tgggtaagcg aggatgatgc"), + path("$outputDir/bgc/antismash/ERZ1664524/ERZ1664524.gbk").text.contains("ataatggctt cttttataaa tgcataaatt"), + path("$outputDir/bgc/antismash/ERZ1664528/ERZ1664528.gbk").text.contains("cagaaagaag aaaaacgcct gacttgggcg") ).match("antismash") }, // GECCO diff --git a/tests/test_full.nf.test.snap b/tests/test_full.nf.test.snap index c5293877..8e1f4680 100644 --- a/tests/test_full.nf.test.snap +++ b/tests/test_full.nf.test.snap @@ -57,25 +57,25 @@ }, "fargene": { "content": [ - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" + "results_summary.txt:md5,3061d75086b3d25605eda0ea05e1c927", + "results_summary.txt:md5,ea00de6524c521e06583ee13ffbcf338", + "results_summary.txt:md5,c5a6205a249cb6112b6235bbab51c60d", + "results_summary.txt:md5,c5a6205a249cb6112b6235bbab51c60d", + "results_summary.txt:md5,cc647b7810c7335edb6aa939f9f0fbde", + "results_summary.txt:md5,fa58a7f510100be20ce22fe3f6b036e3", + "results_summary.txt:md5,33b51ce0c8ba7c65bdb8bfe1480d85cb", + "results_summary.txt:md5,fa58a7f510100be20ce22fe3f6b036e3", + "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", + "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", + "results_summary.txt:md5,657d012f697a1a9e3ce7f8a0f675aed0", + "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", + "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", + "results_summary.txt:md5,c5a6205a249cb6112b6235bbab51c60d", + "results_summary.txt:md5,33b51ce0c8ba7c65bdb8bfe1480d85cb", + "results_summary.txt:md5,54ba6a1a657fea6b78abac50820c2c24", + "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", + "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", + "results_summary.txt:md5,cc647b7810c7335edb6aa939f9f0fbde" ], "meta": { "nf-test": "0.8.4", diff --git a/tests/test_taxonomy_bakta.nf.test b/tests/test_taxonomy_bakta.nf.test index 4de807a4..5a412fa9 100644 --- a/tests/test_taxonomy_bakta.nf.test +++ b/tests/test_taxonomy_bakta.nf.test @@ -21,13 +21,22 @@ nextflow_pipeline { { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + // ampir { assert snapshot( file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("KKEJHB_00005"), file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("KKEJHB_00005"), file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("KDEMFK_00005"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("KDEMFK_00005"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("KDEMFK_00005") + ).match("ampir") }, + + // AMPlify + { assert snapshot( file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("KKEJHB_00005"), - file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("KDEMFK_00005"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("KDEMFK_00005") + ).match("amplify") }, + + // Macrel + { assert snapshot ( path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), @@ -37,24 +46,54 @@ nextflow_pipeline { path("$outputDir/amp/macrel/sample_1.macrel/README.md"), path("$outputDir/amp/macrel/sample_2.macrel/README.md"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + ).match("macrel") }, + + // hmmsearch (AMP) + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + + // AMPcombi + { assert snapshot ( + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("KDEMFK_00575"), + ).match("ampcombi") }, + { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + + // RGI + { assert snapshot ( path("$outputDir/arg/rgi/sample_1/sample_1.txt"), - path("$outputDir/arg/rgi/sample_2/sample_2.txt"), - file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), - file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt") + ).match("rgi") }, + + // ABRicate + { assert snapshot ( + file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("COVERAGE_MAP"), + file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP") + ).match("abricate") }, + + // fARGene + { assert snapshot ( path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm") + ).match("fargene") }, + + // hAMRonization + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + + // antiSMASH + { assert snapshot ( file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") + ).match("antismash") }, + + // GECCO + { assert snapshot ( path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv").text.contains("sequence_id"), - path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability"), - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("KDEMFK_00575"), - ).match() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, - { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability") + ).match("gecco") }, + + // hmmsearch (BGC) { assert new File("$outputDir/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap index bff7d432..035a5218 100644 --- a/tests/test_taxonomy_bakta.nf.test.snap +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -1,12 +1,96 @@ { - "test_taxonomy_bakta": { + "abricate": { "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "ampir": { + "content": [ true, true, true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "gecco": { + "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "ampcombi": { + "content": [ + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "antismash": { + "content": [ + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "amplify": { + "content": [ + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-09T13:10:06.451885596" + }, + "macrel": { + "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", @@ -16,19 +100,7 @@ "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - true, - true, - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - true, - true, - true, - true, - true, - true, - true + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", diff --git a/tests/test_taxonomy_prokka.nf.test b/tests/test_taxonomy_prokka.nf.test index ec44db17..e0992dbf 100644 --- a/tests/test_taxonomy_prokka.nf.test +++ b/tests/test_taxonomy_prokka.nf.test @@ -21,13 +21,22 @@ nextflow_pipeline { { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + // ampir { assert snapshot( file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("PROKKA_00001"), file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("PROKKA_00001"), file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("PROKKA_00001"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("PROKKA_00001"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("PROKKA_00001") + ).match("ampir") }, + + // AMPlify + { assert snapshot( file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("PROKKA_00001"), - file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("PROKKA_00001"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("PROKKA_00001") + ).match("amplify") }, + + // Macrel + { assert snapshot ( path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), @@ -37,24 +46,54 @@ nextflow_pipeline { path("$outputDir/amp/macrel/sample_1.macrel/README.md"), path("$outputDir/amp/macrel/sample_2.macrel/README.md"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + ).match("macrel") }, + + // hmmsearch (AMP) + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + + // AMPcombi + { assert snapshot ( + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("PROKKA_00109"), + ).match("ampcombi") }, + { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + + // RGI + { assert snapshot ( path("$outputDir/arg/rgi/sample_1/sample_1.txt"), - path("$outputDir/arg/rgi/sample_2/sample_2.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt") + ).match("rgi") }, + + // ABRicate + { assert snapshot ( file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("COVERAGE_MAP"), - file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), + file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP") + ).match("abricate") }, + + // fARGene + { assert snapshot ( path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), + file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm") + ).match("fargene") }, + + // hAMRonization + { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + + // antiSMASH + { assert snapshot ( file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") + ).match("antismash") }, + + // GECCO + { assert snapshot ( path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv").text.contains("sequence_id"), - path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability"), - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("PROKKA_00109"), - ).match() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, - { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, - { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, - { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability") + ).match("gecco") }, + + // hmmsearch (BGC) { assert new File("$outputDir/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap index 28df1c41..035a5218 100644 --- a/tests/test_taxonomy_prokka.nf.test.snap +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -1,12 +1,96 @@ { - "test_taxonomy_prokka": { + "abricate": { "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "ampir": { + "content": [ true, true, true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "gecco": { + "content": [ + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "ampcombi": { + "content": [ + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "antismash": { + "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "amplify": { + "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-09T13:10:06.451885596" + }, + "macrel": { + "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", @@ -16,24 +100,12 @@ "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - true, - true, - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - true, - true, - true, - true, - true, - true, - true + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-05T09:54:32.606234705" + "timestamp": "2024-07-05T09:31:30.025771" } -} +} \ No newline at end of file diff --git a/tests/test_taxonomy_pyrodigal.nf.test b/tests/test_taxonomy_pyrodigal.nf.test index 056d58d1..3cc5535e 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test +++ b/tests/test_taxonomy_pyrodigal.nf.test @@ -21,13 +21,22 @@ nextflow_pipeline { { assert new File("$outputDir/pipeline_info/nf_core_pipeline_software_mqc_versions.yml").exists() }, { assert new File("$outputDir/multiqc/multiqc_report.html").exists() }, + // ampir { assert snapshot( file("$outputDir/amp/ampir/sample_1/sample_1.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), file("$outputDir/amp/ampir/sample_1/sample_1.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), file("$outputDir/amp/ampir/sample_2/sample_2.ampir.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/ampir/sample_2/sample_2.ampir.faa").text.contains("NODE_882919_length_258_cov_0.935961_1") + ).match("ampir") }, + + // AMPlify + { assert snapshot( file("$outputDir/amp/amplify/sample_1/sample_1.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), - file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1"), + file("$outputDir/amp/amplify/sample_2/sample_2.amplify.tsv").text.contains("NODE_882919_length_258_cov_0.935961_1") + ).match("amplify") }, + + // Macrel + { assert snapshot ( path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel.smorfs.faa.gz"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel.all_orfs.faa.gz"), @@ -37,24 +46,54 @@ nextflow_pipeline { path("$outputDir/amp/macrel/sample_1.macrel/README.md"), path("$outputDir/amp/macrel/sample_2.macrel/README.md"), path("$outputDir/amp/macrel/sample_1.macrel/sample_1.macrel_log.txt"), - path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt"), - path("$outputDir/arg/rgi/sample_1/sample_1.txt"), - path("$outputDir/arg/rgi/sample_2/sample_2.txt"), - file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("RESISTANCE"), - file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP"), - path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), - file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), - file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm"), - file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), - file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS"), - path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv"), - path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv"), - file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), - ).match() }, + path("$outputDir/amp/macrel/sample_2.macrel/sample_2.macrel_log.txt") + ).match("macrel") }, + + // hmmsearch (AMP) { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_1/sample_1_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, { assert new File("$outputDir/amp/hmmer_hmmsearch/sample_2/sample_2_mybacteriocin.hmmer_hmmsearch.txt.gz").exists() }, + + // AMPcombi + { assert snapshot ( + file("$outputDir/reports/ampcombi2/sample_2/sample_2_ampcombi.tsv").text.contains("NODE_515831_length_303_cov_1.532258_1"), + ).match("ampcombi") }, { assert new File("$outputDir/reports/ampcombi2/ampcombi_complete_summary_taxonomy.tsv.gz").exists() }, + + // RGI + { assert snapshot ( + path("$outputDir/arg/rgi/sample_1/sample_1.txt"), + path("$outputDir/arg/rgi/sample_2/sample_2.txt") + ).match("rgi") }, + + // ABRicate + { assert snapshot ( + file("$outputDir/arg/abricate/sample_1/sample_1.txt").text.contains("COVERAGE_MAP"), + file("$outputDir/arg/abricate/sample_2/sample_2.txt").text.contains("COVERAGE_MAP") + ).match("abricate") }, + + // fARGene + { assert snapshot ( + path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), + file("$outputDir/arg/fargene/sample_2/class_b_3/results_summary.txt").text.contains("class_B_3.hmm"), + file("$outputDir/arg/fargene/sample_2/tet_efflux/results_summary.txt").text.contains("tet_efflux.hmm") + ).match("fargene") }, + + // hAMRonization { assert new File("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv.gz").exists() }, + + // antiSMASH + { assert snapshot ( + file("$outputDir/bgc/antismash/sample_2/sample_2.gbk").text.contains("##antiSMASH-Data-START##"), + file("$outputDir/bgc/antismash/sample_2/sample_2.log").text.contains("antiSMASH status: SUCCESS") + ).match("antismash") }, + + // GECCO + { assert snapshot ( + path("$outputDir/bgc/gecco/sample_2/sample_2.genes.tsv").text.contains("sequence_id"), + path("$outputDir/bgc/gecco/sample_2/sample_2.features.tsv").text.contains("cluster_probability") + ).match("gecco") }, + + // hmmsearch (BGC) { assert new File("$outputDir/bgc/hmmer_hmmsearch/sample_2/sample_2_ToyB.txt.gz").exists() } ) } diff --git a/tests/test_taxonomy_pyrodigal.nf.test.snap b/tests/test_taxonomy_pyrodigal.nf.test.snap index 594354a2..035a5218 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test.snap +++ b/tests/test_taxonomy_pyrodigal.nf.test.snap @@ -1,12 +1,96 @@ { - "test_taxonomy_pyrodigal": { + "abricate": { "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", + "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "ampir": { + "content": [ true, true, true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "gecco": { + "content": [ + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "ampcombi": { + "content": [ + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "antismash": { + "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T09:31:30.025771" + }, + "amplify": { + "content": [ true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-09T13:10:06.451885596" + }, + "macrel": { + "content": [ "sample_1.macrel.smorfs.faa.gz:md5,1b5e2434860e635e95324d1804a3be7b", "sample_2.macrel.smorfs.faa.gz:md5,38108b5cdfdc2196afe67418b9b04682", "sample_1.macrel.all_orfs.faa.gz:md5,86f6b3b590d1b22d9c5aa164f8a14080", @@ -16,24 +100,12 @@ "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "README.md:md5,fa3706dfc95d0538a52c4d0d824be5fb", "sample_1.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e", - "sample_1.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f", - true, - true, - "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1", - true, - true, - true, - true, - "sample_2.genes.tsv:md5,1fc51bc0ec900638d5e9ea58d1770bd2", - "sample_2.features.tsv:md5,cf35df4b2d6e64208fc2b18a1f7b2c80", - true + "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-07-04T16:18:36.677230543" + "timestamp": "2024-07-05T09:31:30.025771" } } \ No newline at end of file From 5c1c2758ba697cd072525af8be11f47d9205bee2 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 12 Jul 2024 08:23:11 +0200 Subject: [PATCH 259/341] update test_full snap --- tests/test_full.nf.test.snap | 148 +++++++++++++++++------------------ 1 file changed, 74 insertions(+), 74 deletions(-) diff --git a/tests/test_full.nf.test.snap b/tests/test_full.nf.test.snap index 8e1f4680..d0f96abc 100644 --- a/tests/test_full.nf.test.snap +++ b/tests/test_full.nf.test.snap @@ -1,31 +1,13 @@ { - "antismash": { + "hamronization_summarize": { "content": [ - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true, - true + "hamronization_combined_report.tsv:md5,5a75323ff27acde627a2c3b6a8dc1539" ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.1" }, - "timestamp": "2024-07-02T20:18:53.947865807" + "timestamp": "2024-07-12T08:17:19.099809903" }, "abricate": { "content": [ @@ -83,33 +65,6 @@ }, "timestamp": "2024-07-02T20:18:41.345458618" }, - "gecco": { - "content": [ - "ERZ1664504.220-NODE-220-length-4587-cov-2.552957_cluster_1.gbk:md5,30e9550dbf9ebcf217b813ff98738b95", - "ERZ1664504.48-NODE-48-length-9582-cov-5.239425_cluster_1.gbk:md5,ab300a2641b618537053d0cb18ae8c66", - "ERZ1664506.42-NODE-42-length-11967-cov-6.006380_cluster_1.gbk:md5,9c24ba6227a3f27862fe8178517b1c96", - "ERZ1664508.3061-NODE-3061-length-1263-cov-3.647351_cluster_1.gbk:md5,ed226e403884fb40b67d5b0ab04e9068", - "ERZ1664510.123-NODE-123-length-8863-cov-8.649410_cluster_1.gbk:md5,419dbb90a99824424d860b7bbc49f8ea", - "ERZ1664510.210-NODE-210-length-5173-cov-7.860688_cluster_1.gbk:md5,79fde05f0b2480c1c7d4748294078786", - "ERZ1664511.16-NODE-16-length-49668-cov-9.810473_cluster_1.gbk:md5,9598919b66b52d29deed5b116b0d6fb0", - "ERZ1664515.9-NODE-9-length-49063-cov-10.926196_cluster_1.gbk:md5,04b265636bd830f1c758cdd9db8721e7", - "ERZ1664516.158-NODE-158-length-6232-cov-9.863850_cluster_1.gbk:md5,655c7073a68f9326e6347b671269e2e8", - "ERZ1664517.38-NODE-38-length-19981-cov-8.613771_cluster_1.gbk:md5,c9f6ae75f36da46e62d1a4321e4f9022", - "ERZ1664518.217-NODE-217-length-4457-cov-6.415947_cluster_1.gbk:md5,2d28fc5a7c7aa9856024bf8ad92dbd12", - "ERZ1664521.1871-NODE-1871-length-1473-cov-1.858251_cluster_1.gbk:md5,8a07ee457233788a91a8221ac9089cb9", - "ERZ1664521.895-NODE-895-length-1964-cov-2.221058_cluster_1.gbk:md5,59a50a36effffb3f8671236b213ebeda", - "ERZ1664523.16-NODE-16-length-15072-cov-6.654591_cluster_1.gbk:md5,ed9119fb14ffe2dafc2b52163d3e9419", - 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"nextflow": "24.04.2" + "nextflow": "24.04.1" }, - "timestamp": "2024-07-02T20:18:21.79155386" + "timestamp": "2024-07-12T08:17:17.980360618" }, "amrfinderplus": { "content": [ From e4e9c160398e752d2cbeb24226f171e954d82bdb Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 12 Jul 2024 13:54:31 +0200 Subject: [PATCH 260/341] fix ampcombi cluster upon no hits --- subworkflows/local/amp.nf | 24 +++++++++++++++++++----- 1 file changed, 19 insertions(+), 5 deletions(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index a13b3e5b..3fe0525d 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -27,6 +27,8 @@ workflow AMP { ch_ampresults_for_ampcombi = Channel.empty() ch_ampcombi_summaries = Channel.empty() ch_macrel_faa = Channel.empty() + ch_ampcombi_complete = Channel.empty() + ch_ampcombi_for_cluster = Channel.empty() // When adding new tool that requires FAA, make sure to update conditions // in funcscan.nf around annotation and AMP subworkflow execution @@ -97,7 +99,7 @@ workflow AMP { ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix( ch_AMP_GUNZIP_HMMER_HMMSEARCH ) } - //AMPCOMBI2 + // AMPCOMBI2 ch_input_for_ampcombi = ch_ampresults_for_ampcombi .groupTuple() .join( ch_faa_for_ampcombi ) @@ -123,12 +125,24 @@ workflow AMP { AMPCOMBI2_COMPLETE ( ch_ampcombi_summaries ) ch_versions = ch_versions.mix( AMPCOMBI2_COMPLETE.out.versions ) - AMPCOMBI2_CLUSTER ( AMPCOMBI2_COMPLETE.out.tsv ) - ch_versions = ch_versions.mix( AMPCOMBI2_CLUSTER.out.versions ) + ch_ampcombi_complete = AMPCOMBI2_COMPLETE.out.tsv + .filter { file -> file.countLines() > 1 } - // MERGE_TAXONOMY - if ( params.run_taxa_classification ) { + ch_ampcombi_complete + .ifEmpty { + log.warn("[nf-core/funcscan] No AMP hits were found in the samples.") + } + .set { ch_ampcombi_for_cluster } + if ( ch_ampcombi_for_cluster != null ) { + AMPCOMBI2_CLUSTER ( ch_ampcombi_for_cluster ) + ch_versions = ch_versions.mix( AMPCOMBI2_CLUSTER.out.versions ) + } + + // MERGE_TAXONOMY + if ( params.run_taxa_classification && ch_ampcombi_for_cluster == null ) { + log.warn("[nf-core/funcscan] No AMP hits were found in the samples, therefore no Taxonomy will be merged ") + } else if ( params.run_taxa_classification && ch_ampcombi_for_cluster != null ) { ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() MERGE_TAXONOMY_AMPCOMBI( AMPCOMBI2_CLUSTER.out.cluster_tsv, ch_mmseqs_taxonomy_list ) From d47052c41a38ce92a576c10745e2c87c0ea0c4f0 Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 12 Jul 2024 14:04:41 +0200 Subject: [PATCH 261/341] edit the log warning --- subworkflows/local/amp.nf | 16 ++++++---------- 1 file changed, 6 insertions(+), 10 deletions(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 3fe0525d..71692d0a 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -128,21 +128,17 @@ workflow AMP { ch_ampcombi_complete = AMPCOMBI2_COMPLETE.out.tsv .filter { file -> file.countLines() > 1 } - ch_ampcombi_complete - .ifEmpty { - log.warn("[nf-core/funcscan] No AMP hits were found in the samples.") - } - .set { ch_ampcombi_for_cluster } - - if ( ch_ampcombi_for_cluster != null ) { - AMPCOMBI2_CLUSTER ( ch_ampcombi_for_cluster ) + if ( ch_ampcombi_complete != null ) { + AMPCOMBI2_CLUSTER ( ch_ampcombi_complete ) ch_versions = ch_versions.mix( AMPCOMBI2_CLUSTER.out.versions ) + } else { + log.warn("[nf-core/funcscan] No AMP hits were found in the samples.") } // MERGE_TAXONOMY - if ( params.run_taxa_classification && ch_ampcombi_for_cluster == null ) { + if ( params.run_taxa_classification && ch_ampcombi_complete == null ) { log.warn("[nf-core/funcscan] No AMP hits were found in the samples, therefore no Taxonomy will be merged ") - } else if ( params.run_taxa_classification && ch_ampcombi_for_cluster != null ) { + } else if ( params.run_taxa_classification && ch_ampcombi_complete != null ) { ch_mmseqs_taxonomy_list = tsvs.map{ it[1] }.collect() MERGE_TAXONOMY_AMPCOMBI( AMPCOMBI2_CLUSTER.out.cluster_tsv, ch_mmseqs_taxonomy_list ) From 6f315ffda55ac32becbc420a184d719cb75a3eaf Mon Sep 17 00:00:00 2001 From: darcy220606 Date: Fri, 12 Jul 2024 14:05:56 +0200 Subject: [PATCH 262/341] change warning --- subworkflows/local/amp.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf index 71692d0a..88f75393 100644 --- a/subworkflows/local/amp.nf +++ b/subworkflows/local/amp.nf @@ -132,7 +132,7 @@ workflow AMP { AMPCOMBI2_CLUSTER ( ch_ampcombi_complete ) ch_versions = ch_versions.mix( AMPCOMBI2_CLUSTER.out.versions ) } else { - log.warn("[nf-core/funcscan] No AMP hits were found in the samples.") + log.warn("[nf-core/funcscan] No AMP hits were found in the samples and so no clustering will be applied.") } // MERGE_TAXONOMY From c381f0d747fc8bf6d87af937a941acd0a431aa49 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Mon, 15 Jul 2024 13:45:45 +0530 Subject: [PATCH 263/341] ADD argNorm module to ARG subworkflow --- CHANGELOG.md | 2 + README.md | 2 +- conf/base.config | 5 + conf/modules.config | 30 ++++ docs/output.md | 76 ++++++++- modules.json | 5 + modules/nf-core/argnorm/environment.yml | 7 + modules/nf-core/argnorm/main.nf | 68 ++++++++ modules/nf-core/argnorm/meta.yml | 60 +++++++ .../argnorm/tests/argnorm_hamronized.config | 5 + .../nf-core/argnorm/tests/argnorm_raw.config | 5 + modules/nf-core/argnorm/tests/main.nf.test | 155 ++++++++++++++++++ .../nf-core/argnorm/tests/main.nf.test.snap | 134 +++++++++++++++ modules/nf-core/argnorm/tests/tags.yml | 2 + subworkflows/local/arg.nf | 47 ++++-- tests/test.nf.test | 16 ++ tests/test_full.nf.test | 69 +++++++- 17 files changed, 666 insertions(+), 22 deletions(-) create mode 100644 modules/nf-core/argnorm/environment.yml create mode 100644 modules/nf-core/argnorm/main.nf create mode 100644 modules/nf-core/argnorm/meta.yml create mode 100644 modules/nf-core/argnorm/tests/argnorm_hamronized.config create mode 100644 modules/nf-core/argnorm/tests/argnorm_raw.config create mode 100644 modules/nf-core/argnorm/tests/main.nf.test create mode 100644 modules/nf-core/argnorm/tests/main.nf.test.snap create mode 100644 modules/nf-core/argnorm/tests/tags.yml diff --git a/CHANGELOG.md b/CHANGELOG.md index 38958df7..fb129a73 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,6 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @Darcy220606, @jasmezz) +- Added argNorm to ARG subworkflow ### `Fixed` @@ -42,6 +43,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | AMPlify | 1.1.0 | 2.0.0 | | AMRFinderPlus | 3.11.18 | 3.12.8 | | antiSMASH | 6.1.1 | 7.1.0 | +| argNorm | NA | 0.5.0 | | bioawk | 1.0 | NA | | DeepARG | 1.0.2 | 1.0.4 | | DeepBGC | 0.1.30 | 0.1.31 | diff --git a/README.md b/README.md index 89e0587c..a9c01190 100644 --- a/README.md +++ b/README.md @@ -34,7 +34,7 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s 2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) 3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) 4. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) -5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg) +5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) 6. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) 7. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs 8. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) diff --git a/conf/base.config b/conf/base.config index 71127c09..f8b33d5d 100644 --- a/conf/base.config +++ b/conf/base.config @@ -203,6 +203,11 @@ process { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 } + + withName: ARGNORM { + memory = { check_max( 4.GB * task.attempt, 'memory' ) } + cpus = 1 + } withName: AMPCOMBI2_PARSETABLES { memory = { check_max( 8.GB * task.attempt, 'memory' ) } diff --git a/conf/modules.config b/conf/modules.config index 84895f47..f0ea84d1 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -625,6 +625,36 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } + + withName: ARGNORM_ABRICATE { + publishDir = [ + path: {"${params.outdir}/arg/hamronization/abricate/argnorm/"}, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.prefix = { "${meta.id}.normalized.tsv" } + ext.args = "--hamronized" + } + + withName: ARGNORM_AMRFINDERPLUS { + publishDir = [ + path: {"${params.outdir}/arg/hamronization/amrfinderplus/argnorm/"}, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.prefix = { "${meta.id}.normalized.tsv" } + ext.args = "--hamronized" + } + + withName: ARGNORM_DEEPARG { + publishDir = [ + path: {"${params.outdir}/arg/hamronization/deeparg/argnorm/"}, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + ext.prefix = { "${meta.id}.normalized.tsv" } + ext.args = "--hamronized" + } withName: MERGE_TAXONOMY_COMBGC { publishDir = [ diff --git a/docs/output.md b/docs/output.md index a7384994..d2135ffb 100644 --- a/docs/output.md +++ b/docs/output.md @@ -4,7 +4,7 @@ The output of nf-core/funcscan provides reports for each of the functional groups: -- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization)) +- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization) and normalized to ARO by [argNorm](https://github.com/BigDataBiology/argNorm)) - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) @@ -35,8 +35,16 @@ results/ | ├── amrfinderplus/ | ├── deeparg/ | ├── fargene/ -| ├── hamronization/ -| └── rgi/ +| ├── rgi/ +| └── hamronization/ +| ├── abricate/ +| | └── argnorm/ +| ├── amrfinderplus/ +| | └── argnorm/ +| ├── deeparg/ +| | └── argnorm/ +| ├── fargene/ +| └── rgi/ ├── bgc/ | ├── antismash/ | ├── deepbgc/ @@ -80,6 +88,7 @@ Antimicrobial Resistance Genes (ARGs): - [DeepARG](#deeparg) – antimicrobial resistance gene detection, using a deep learning model. - [fARGene](#fargene) – antimicrobial resistance gene detection, using Hidden Markov Models. - [RGI](#rgi) – antimicrobial resistance gene detection, based on alignment to the CARD database. +- [argNorm](#argNorm) - Normalize ARG annotations to the ARO Antimicrobial Peptides (AMPs): @@ -274,7 +283,7 @@ Output Summaries: ### ARG detection tools -[ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg), [fARGene](#fargene), [RGI](#rgi) +[ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg), [fARGene](#fargene), [RGI](#rgi), [argNorm](#argnorm) #### ABRicate @@ -357,6 +366,65 @@ Output Summaries: [RGI](https://github.com/arpcard/rgi) (**R**esistance **G**ene **I**dentifier) predicts resistome(s) from protein or nucleotide data based on homology and SNP models. It uses reference data from the Comprehensive Antibiotic Resistance Database (CARD). +#### argNorm + +
    +Output files + +- `normalized/` + - `*.{tsv}`: search results in tabular format +
    +
    +ARG summary table headers + +| Table column | Description | +| ------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | +| `input_file_name` | Name of the file containing the sequence data to be analysed | +| `gene_symbol` | Short name of a gene; a single word that does not contain white space characters. It is typically derived from the gene name | +| `gene_name` | Name of a gene | +| `reference_database_name` | Identifier of a biological or bioinformatics database | +| `reference_database_version` | Version of the database containing the reference sequences used for analysis | +| `reference_accession` | Identifier that specifies an individual sequence record in a public sequence repository | +| `analysis_software_name` | Name of a computer package, application, method or function used for the analysis of data | +| `analysis_software_version` | Version of software used to analyze data | +| `genetic_variation_type` | Class of genetic variation detected | +| `antimicrobial_agent` (optional) | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans | +| `coverage_percentage` (optional) | Percentage of the reference sequence covered by the sequence of interest | +| `coverage_depth` (optional) | Average number of reads representing a given nucleotide in the reconstructed sequence | +| `coverage_ratio` (optional) | Ratio of the reference sequence covered by the sequence of interest. | +| `drug_class` (optional) | Set of antibiotic molecules, with similar chemical structures, molecular targets, and/or modes and mechanisms of action | +| `input_gene_length` (optional) | Length (number of positions) of a target gene sequence submitted by a user | +| `input_gene_start` (optional) | Position of the first nucleotide in a gene sequence being analysed (input gene sequence) | +| `input_gene_stop` (optional) | Position of the last nucleotide in a gene sequence being analysed (input gene sequence) | +| `input_protein_length` (optional) | Length (number of positions) of a protein target sequence submitted by a user | +| `input_protein_start` (optional) | Position of the first amino acid in a protein sequence being analysed (input protein sequence) | +| `input_protein_stop` (optional) | Position of the last amino acid in a protein sequence being analysed (input protein sequence) | +| `input_sequence_id` (optional) | Identifier of molecular sequence(s) or entries from a molecular sequence database | +| `nucleotide_mutation` (optional) | Nucleotide sequence change(s) detected in the sequence being analysed compared to a reference | +| `nucleotide_mutation_interpretation` (optional) | Description of identified nucleotide mutation(s) that facilitate clinical interpretation | +| `predicted_phenotype` (optional) | Characteristic of an organism that is predicted rather than directly measured or observed | +| `predicted_phenotype_confidence_level` (optional) | Confidence level in a predicted phenotype | +| `amino_acid_mutation` (optional) | Amino acid sequence change(s) detected in the sequence being analysed compared to a reference | +| `amino_acid_mutation_interpretation` (optional) | Description of identified amino acid mutation(s) that facilitate clinical interpretation. | +| `reference_gene_length` (optional) | Length (number of positions) of a gene reference sequence retrieved from a database | +| `reference_gene_start` (optional) | Position of the first nucleotide in a reference gene sequence | +| `reference_gene_stop` (optional) | Position of the last nucleotide in a reference sequence | +| `reference_protein_length` (optional) | Length (number of positions) of a protein reference sequence retrieved from a database | +| `reference_protein_start` (optional) | Position of the first amino acid in a reference protein sequence | +| `reference_protein_stop` (optional) | Position of the last amino acid in a reference protein sequence | +| `resistance_mechanism` (optional) | Antibiotic resistance mechanisms evolve naturally via natural selection through random mutation, but it could also be engineered by applying an evolutionary stress on a population | +| `strand_orientation` (optional) | Orientation of a genomic element on the double-stranded molecule | +| `sequence_identity` (optional) | Sequence identity is the number (%) of matches (identical characters) in positions from an alignment of two molecular sequences | +| `ARO` | ARO accessions of ARG | +| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | +| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong +
    + +[argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology (ARO) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing drug categorization of the drugs that antibiotic resistance genes confer resistance to. + +argNorm takes the output of the [hAMRonization](#hamronization) tool and normalizes ARGs in the hAMRonization output to the ARO. + + ### BGC detection tools [antiSMASH](#antismash), [deepBGC](#deepbgc), [GECCO](#gecco), [hmmsearch](#hmmsearch). diff --git a/modules.json b/modules.json index 7958ff7e..8cdebaa7 100644 --- a/modules.json +++ b/modules.json @@ -204,6 +204,11 @@ "branch": "master", "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["modules"] + }, + "argnorm": { + "branch": "master", + "git_sha": "e4fc46af5ec30070e6aef780aba14f89a28caa88", + "installed_by": ["modules"] } } }, diff --git a/modules/nf-core/argnorm/environment.yml b/modules/nf-core/argnorm/environment.yml new file mode 100644 index 00000000..771b87c9 --- /dev/null +++ b/modules/nf-core/argnorm/environment.yml @@ -0,0 +1,7 @@ +name: "argnorm" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::argnorm=0.5.0" diff --git a/modules/nf-core/argnorm/main.nf b/modules/nf-core/argnorm/main.nf new file mode 100644 index 00000000..5ff5e8a5 --- /dev/null +++ b/modules/nf-core/argnorm/main.nf @@ -0,0 +1,68 @@ +process ARGNORM { + tag "$meta.id" + label 'process_low' + // WARN: Version information not provided by tool on CLI. Please update version string below when bumping container versions. + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/argnorm:0.5.0--pyhdfd78af_0': + 'biocontainers/argnorm:0.5.0--pyhdfd78af_0' }" + + input: + tuple val(meta), path(input_tsv) + val tool + val db + + output: + tuple val(meta), path("*.tsv"), emit: tsv + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def VERSION = '0.5.0' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + def db_args = db ? "--db ${db}" : "" + if (!tool) { + error 'Tool not provided.' + } + if ((tool in ["abricate"]) && !db) { + error "$tool requires a database but not provided." + } + + """ + argnorm \\ + $tool \\ + -i $input_tsv \\ + -o $prefix \\ + $db_args \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + argnorm: $VERSION + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def VERSION = '0.5.0' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + if (!tool) { + error 'Tool not provided.' + } + if ((tool in ["abricate"]) && !db) { + error "$tool requires a database but not provided." + } + + """ + touch ${prefix} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + argnorm: $VERSION + END_VERSIONS + """ + +} diff --git a/modules/nf-core/argnorm/meta.yml b/modules/nf-core/argnorm/meta.yml new file mode 100644 index 00000000..a977e863 --- /dev/null +++ b/modules/nf-core/argnorm/meta.yml @@ -0,0 +1,60 @@ +name: "argnorm" +description: Normalize antibiotic resistance genes (ARGs) using the ARO ontology (developed by CARD). +keywords: + - amr + - antimicrobial resistance + - arg + - antimicrobial resistance genes + - genomics + - metagenomics + - normalization + - drug categorization +tools: + - "argnorm": + description: "Normalize antibiotic resistance genes (ARGs) using the ARO ontology (developed by CARD)." + homepage: "https://argnorm.readthedocs.io/en/latest/" + documentation: "https://argnorm.readthedocs.io/en/latest/" + tool_dev_url: "https://github.com/BigDataBiology/argNorm" + licence: ["MIT"] + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + + - input_tsv: + type: file + description: ARG annotation output + pattern: "*.tsv" + + - tool: + type: string + description: ARG annotation tool used + pattern: "argsoap|abricate|deeparg|resfinder|amrfinderplus" + + - db: + type: string + description: Database used for ARG annotation + pattern: "sarg|ncbi|resfinder|deeparg|megares|argannot|resfinderfg" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - tsv: + type: file + description: Normalized argNorm output + pattern: "*.tsv" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + +authors: + - "@Vedanth-Ramji" +maintainers: + - "@Vedanth-Ramji" diff --git a/modules/nf-core/argnorm/tests/argnorm_hamronized.config b/modules/nf-core/argnorm/tests/argnorm_hamronized.config new file mode 100644 index 00000000..68748018 --- /dev/null +++ b/modules/nf-core/argnorm/tests/argnorm_hamronized.config @@ -0,0 +1,5 @@ +process { + withName: ARGNORM { + ext.args = '--hamronized' + } +} diff --git a/modules/nf-core/argnorm/tests/argnorm_raw.config b/modules/nf-core/argnorm/tests/argnorm_raw.config new file mode 100644 index 00000000..dffa3c48 --- /dev/null +++ b/modules/nf-core/argnorm/tests/argnorm_raw.config @@ -0,0 +1,5 @@ +process { + withName: ARGNORM { + ext.args = '' + } +} diff --git a/modules/nf-core/argnorm/tests/main.nf.test b/modules/nf-core/argnorm/tests/main.nf.test new file mode 100644 index 00000000..e68c2151 --- /dev/null +++ b/modules/nf-core/argnorm/tests/main.nf.test @@ -0,0 +1,155 @@ +nextflow_process { + name "Test Process ARGNORM" + script "../main.nf" + process "ARGNORM" + + tag "modules" + tag "modules_nfcore" + tag "argnorm" + + test("argnorm - amrfinderplus_ncbi_raw - tsv") { + config './argnorm_raw.config' + + when { + process { + """ + input[0] = [ + [ id:'argnorm_raw.tsv' ], // meta map + file("https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/amrfinderplus/test_output.tsv", checkIfExists: true) + ] + input[1] = 'amrfinderplus' + input[2] = 'ncbi' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("argnorm - amrfinderplus_ncbi_hamronized - tsv") { + config './argnorm_hamronized.config' + + when { + process { + """ + input[0] = [ + [ id:'argnorm_hamronized.tsv' ], // meta map + file("https://raw.githubusercontent.com/BigDataBiology/argNorm/main/examples/hamronized/amrfinderplus.ncbi.orfs.tsv", checkIfExists: true) + ] + input[1] = 'amrfinderplus' + input[2] = 'ncbi' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("argnorm - missing tool") { + + when { + process { + """ + input[0] = [ + [ id:'argnorm_raw.tsv' ], // meta map + file("https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/amrfinderplus/test_output.tsv", checkIfExists: true) + ] + input[1] = [] + input[2] = [] + """ + } + } + + then { + assertAll( + { assert !process.success }, + { assert process.stdout.toString().contains("Tool not provided") } + ) + } + } + + test("argnorm - missing db") { + + when { + process { + """ + input[0] = [ + [ id:'argnorm_raw.tsv' ], // meta map + file("https://raw.githubusercontent.com/nf-core/test-datasets/modules/data/delete_me/amrfinderplus/test_output.tsv", checkIfExists: true) + ] + input[1] = "abricate" + input[2] = [] + """ + } + } + + then { + assertAll( + { assert !process.success }, + { assert process.stdout.toString().contains("abricate requires a database but not provided.") } + ) + } + } + + test("argnorm - amrfinderplus_ncbi_hamronized - tsv - stub") { + options "-stub" + config './argnorm_hamronized.config' + + when { + process { + """ + input[0] = [ + [ id:'argnorm_hamronized_stub.tsv' ], // meta map + file("https://raw.githubusercontent.com/BigDataBiology/argNorm/main/examples/hamronized/amrfinderplus.ncbi.orfs.tsv", checkIfExists: true) + ] + input[1] = 'amrfinderplus' + input[2] = 'ncbi' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("argnorm - amrfinderplus_ncbi - tsv - stub") { + + options "-stub" + config './argnorm_raw.config' + + when { + process { + """ + input[0] = [ + [ id:'argnorm_raw_stub.tsv' ], // meta map + file("https://raw.githubusercontent.com/BigDataBiology/argNorm/main/examples/raw/amrfinderplus.ncbi.orfs.tsv", checkIfExists: true) + ] + input[1] = 'amrfinderplus' + input[2] = 'ncbi' + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + +} diff --git a/modules/nf-core/argnorm/tests/main.nf.test.snap b/modules/nf-core/argnorm/tests/main.nf.test.snap new file mode 100644 index 00000000..4bed36ba --- /dev/null +++ b/modules/nf-core/argnorm/tests/main.nf.test.snap @@ -0,0 +1,134 @@ +{ + "argnorm - amrfinderplus_ncbi_raw - tsv": { + "content": [ + { + "0": [ + [ + { + "id": "argnorm_raw.tsv" + }, + "argnorm_raw.tsv:md5,f870c239182592a065d9f80732b39bba" + ] + ], + "1": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ], + "tsv": [ + [ + { + "id": "argnorm_raw.tsv" + }, + "argnorm_raw.tsv:md5,f870c239182592a065d9f80732b39bba" + ] + ], + "versions": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T17:46:00.195868976" + }, + "argnorm - amrfinderplus_ncbi_hamronized - tsv": { + "content": [ + { + "0": [ + [ + { + "id": "argnorm_hamronized.tsv" + }, + "argnorm_hamronized.tsv:md5,1f9a3820f09fd6a818af372dfe5cf322" + ] + ], + "1": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ], + "tsv": [ + [ + { + "id": "argnorm_hamronized.tsv" + }, + "argnorm_hamronized.tsv:md5,1f9a3820f09fd6a818af372dfe5cf322" + ] + ], + "versions": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T17:46:31.856263885" + }, + "argnorm - amrfinderplus_ncbi_hamronized - tsv - stub": { + "content": [ + { + "0": [ + [ + { + "id": "argnorm_hamronized_stub.tsv" + }, + "argnorm_hamronized_stub.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ], + "tsv": [ + [ + { + "id": "argnorm_hamronized_stub.tsv" + }, + "argnorm_hamronized_stub.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T17:47:03.088627445" + }, + "argnorm - amrfinderplus_ncbi - tsv - stub": { + "content": [ + { + "0": [ + [ + { + "id": "argnorm_raw_stub.tsv" + }, + "argnorm_raw_stub.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ], + "tsv": [ + [ + { + "id": "argnorm_raw_stub.tsv" + }, + "argnorm_raw_stub.tsv:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,e200075d98a6f59137f105efceea0426" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-05T17:47:34.346622776" + } +} diff --git a/modules/nf-core/argnorm/tests/tags.yml b/modules/nf-core/argnorm/tests/tags.yml new file mode 100644 index 00000000..a2b6e8d0 --- /dev/null +++ b/modules/nf-core/argnorm/tests/tags.yml @@ -0,0 +1,2 @@ +argnorm: + - "modules/nf-core/argnorm/**" diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 3bc3c7df..6f3ff94f 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -8,17 +8,23 @@ include { AMRFINDERPLUS_RUN } from '../../modules/nf-core/amrfi include { DEEPARG_DOWNLOADDATA } from '../../modules/nf-core/deeparg/downloaddata/main' include { DEEPARG_PREDICT } from '../../modules/nf-core/deeparg/predict/main' include { FARGENE } from '../../modules/nf-core/fargene/main' -include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' -include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' -include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' -include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' include { RGI_CARDANNOTATION } from '../../modules/nf-core/rgi/cardannotation/main' include { RGI_MAIN } from '../../modules/nf-core/rgi/main/main' include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' +include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' +include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' +include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' +include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' +include { HAMRONIZATION_ABRICATE as HAMRONIZATION_ABRICATE_TSV } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_ABRICATE as HAMRONIZATION_ABRICATE_JSON } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_DEEPARG as HAMRONIZATION_DEEPARG_TSV } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_DEEPARG as HAMRONIZATION_DEEPARG_JSON } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_AMRFINDERPLUS as HAMRONIZATION_AMRFINDERPLUS_TSV } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { HAMRONIZATION_AMRFINDERPLUS as HAMRONIZATION_AMRFINDERPLUS_JSON } from '../../modules/nf-core/hamronization/amrfinderplus/main' workflow ARG { take: @@ -49,9 +55,12 @@ workflow ARG { ch_versions = ch_versions.mix( AMRFINDERPLUS_RUN.out.versions ) // Reporting - HAMRONIZATION_AMRFINDERPLUS ( AMRFINDERPLUS_RUN.out.report, 'json', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.json ) + HAMRONIZATION_AMRFINDERPLUS_TSV ( AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) + HAMRONIZATION_AMRFINDERPLUS_JSON ( AMRFINDERPLUS_RUN.out.report, 'json', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) + ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.json ) + ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS_TSV.out.tsv, 'amrfinderplus', 'ncbi' ) + ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } // fARGene run @@ -142,9 +151,12 @@ workflow ARG { // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.json ) + HAMRONIZATION_DEEPARG_TSV ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'tsv', '1.0.2', params.arg_deeparg_db_version ) + HAMRONIZATION_DEEPARG_JSON ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) + ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG_JSON.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG_JSON.out.json ) + ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv, 'deeparg', 'deeparg' ) + ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } // ABRicate run @@ -152,10 +164,13 @@ workflow ARG { abricate_dbdir = params.arg_abricate_db ? file(params.arg_abricate_db, checkIfExists: true) : [] ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) - - HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) - ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.json ) + + HAMRONIZATION_ABRICATE_TSV ( ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27' ) + HAMRONIZATION_ABRICATE_JSON ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) + ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE_JSON.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE_JSON.out.json ) + ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE_TSV.out.tsv, 'abricate', params.arg_abricate_db_id ) + ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } ch_input_to_hamronization_summarize diff --git a/tests/test.nf.test b/tests/test.nf.test index df4125f7..cb6c1590 100644 --- a/tests/test.nf.test +++ b/tests/test.nf.test @@ -103,6 +103,22 @@ nextflow_pipeline { // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, + + // argNorm + { assert snapshot( + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.tsv"), + ).match("argnorm_amrfinderplus") } + + { assert snapshot( + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.tsv"), + ).match("argnorm_deeparg") } + + { assert snapshot( + path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.tsv"), + ).match("argnorm_abricate") } ) } } diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 93303734..a4e32a3a 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -250,7 +250,74 @@ nextflow_pipeline { // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, - + + // argNorm + { assert snapshot ( + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664501.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664503.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664504.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664505.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664506.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664507.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664508.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664509.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664510.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664511.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664515.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664516.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664517.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664518.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664520.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664521.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664523.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664524.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664528.normalized.tsv"), + ).match("argnorm_deeparg") }, + + { assert snapshot ( + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664501.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664503.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664504.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664505.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664506.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664507.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664508.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664509.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664510.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664511.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664515.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664516.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664517.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664518.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664520.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664521.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664523.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664524.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664528.normalized.tsv"), + ).match("argnorm_abricate") }, + + { assert snapshot ( + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664501.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664503.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664504.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664505.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664506.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664507.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664508.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664509.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664510.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664511.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664515.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664516.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664517.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664518.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664520.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664521.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664523.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664524.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664528.normalized.tsv"), + ).match("argnorm_amrfinderplus") }, + // BGC workflow // antiSMASH From 8fb926265ff586b952db461c5add1027c5439a0f Mon Sep 17 00:00:00 2001 From: Vedanth Date: Mon, 15 Jul 2024 22:23:34 +0530 Subject: [PATCH 264/341] Fix path to argNorm output in test.nf --- tests/test.nf.test | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/test.nf.test b/tests/test.nf.test index cb6c1590..75f7c960 100644 --- a/tests/test.nf.test +++ b/tests/test.nf.test @@ -106,18 +106,18 @@ nextflow_pipeline { // argNorm { assert snapshot( - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.normalized.tsv"), ).match("argnorm_amrfinderplus") } { assert snapshot( - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.normalized.tsv"), ).match("argnorm_deeparg") } { assert snapshot( - path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.normalized.tsv"), ).match("argnorm_abricate") } ) } From 6073b62e7a293458fd85021dce639f9f2a232d51 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 16 Jul 2024 13:13:54 +0530 Subject: [PATCH 265/341] Move argNorm test to test_preannotated --- tests/test.nf.test | 16 ---------------- tests/test_preannotated.nf.test | 19 +++++++++++++++++++ 2 files changed, 19 insertions(+), 16 deletions(-) diff --git a/tests/test.nf.test b/tests/test.nf.test index 75f7c960..df4125f7 100644 --- a/tests/test.nf.test +++ b/tests/test.nf.test @@ -103,22 +103,6 @@ nextflow_pipeline { // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, - - // argNorm - { assert snapshot( - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.normalized.tsv"), - ).match("argnorm_amrfinderplus") } - - { assert snapshot( - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.normalized.tsv"), - ).match("argnorm_deeparg") } - - { assert snapshot( - path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.normalized.tsv"), - ).match("argnorm_abricate") } ) } } diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index a415ef8b..c5a0e1a7 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -122,6 +122,25 @@ nextflow_pipeline { // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, + + // argNorm + { assert snapshot( + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.normalized.tsv"), + path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_3.normalized.tsv") + ).match("argnorm_amrfinderplus") } + + { assert snapshot( + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.normalized.tsv"), + path("$outputDir/arg/hamronization/deeparg/argnorm/sample_3.normalized.tsv") + ).match("argnorm_deeparg") } + + { assert snapshot( + path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.normalized.tsv"), + path("$outputDir/arg/hamronization/abricate/argnorm/sample_3.normalized.tsv") + ).match("argnorm_abricate") } ) } } From c6df5aa7002c54e6eba8390b8711db7ca88e44b0 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 16 Jul 2024 14:35:59 +0530 Subject: [PATCH 266/341] ENH make sure to not pass empty files into argNorm --- subworkflows/local/arg.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 6f3ff94f..2d3c076e 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -59,7 +59,7 @@ workflow ARG { HAMRONIZATION_AMRFINDERPLUS_JSON ( AMRFINDERPLUS_RUN.out.report, 'json', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.json ) - ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS_TSV.out.tsv, 'amrfinderplus', 'ncbi' ) + ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS_TSV.out.tsv.filter{meta, file -> file != null && file.size() > 0}, 'amrfinderplus', 'ncbi' ) ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } @@ -155,7 +155,7 @@ workflow ARG { HAMRONIZATION_DEEPARG_JSON ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG_JSON.out.json ) - ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv, 'deeparg', 'deeparg' ) + ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv.filter{meta, file -> file != null && file.size() > 0}, 'deeparg', 'deeparg' ) ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } @@ -169,7 +169,7 @@ workflow ARG { HAMRONIZATION_ABRICATE_JSON ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE_JSON.out.json ) - ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE_TSV.out.tsv, 'abricate', params.arg_abricate_db_id ) + ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE_TSV.out.tsv.filter{meta, file -> file != null && file.size() > 0}, 'abricate', params.arg_abricate_db_id ) ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } From 7097413be1df8a6b57d9b865997a6bfacaa56265 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 16 Jul 2024 15:07:02 +0530 Subject: [PATCH 267/341] RFCT simplify file check for argnorm --- subworkflows/local/arg.nf | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 2d3c076e..7eb2b30f 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -59,13 +59,12 @@ workflow ARG { HAMRONIZATION_AMRFINDERPLUS_JSON ( AMRFINDERPLUS_RUN.out.report, 'json', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.json ) - ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS_TSV.out.tsv.filter{meta, file -> file != null && file.size() > 0}, 'amrfinderplus', 'ncbi' ) + ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'amrfinderplus', 'ncbi' ) ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } // fARGene run if ( !params.arg_skip_fargene ) { - ch_fargene_classes = Channel.fromList( params.arg_fargene_hmmmodel.tokenize(',') ) ch_fargene_input = fastas @@ -155,7 +154,7 @@ workflow ARG { HAMRONIZATION_DEEPARG_JSON ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG_JSON.out.json ) - ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv.filter{meta, file -> file != null && file.size() > 0}, 'deeparg', 'deeparg' ) + ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } @@ -169,7 +168,7 @@ workflow ARG { HAMRONIZATION_ABRICATE_JSON ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE_JSON.out.json ) - ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE_TSV.out.tsv.filter{meta, file -> file != null && file.size() > 0}, 'abricate', params.arg_abricate_db_id ) + ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'abricate', params.arg_abricate_db_id ) ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } From 6f164402ff62fe4efedcccbcee244e8c9ca54862 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Wed, 17 Jul 2024 14:16:58 +0530 Subject: [PATCH 268/341] Fix argNorm tests --- tests/test_preannotated.nf.test | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index c5a0e1a7..d8657358 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -128,19 +128,19 @@ nextflow_pipeline { path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.normalized.tsv"), path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.normalized.tsv"), path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_3.normalized.tsv") - ).match("argnorm_amrfinderplus") } + ).match("argnorm_amrfinderplus") }, { assert snapshot( path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.normalized.tsv"), path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.normalized.tsv"), path("$outputDir/arg/hamronization/deeparg/argnorm/sample_3.normalized.tsv") - ).match("argnorm_deeparg") } + ).match("argnorm_deeparg") }, { assert snapshot( path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.normalized.tsv"), path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.normalized.tsv"), path("$outputDir/arg/hamronization/abricate/argnorm/sample_3.normalized.tsv") - ).match("argnorm_abricate") } + ).match("argnorm_abricate") }, ) } } From 1f0a7ac0abf88b0373d1cb5a4e0d760a90ff81ca Mon Sep 17 00:00:00 2001 From: Vedanth Date: Wed, 17 Jul 2024 15:06:25 +0530 Subject: [PATCH 269/341] ENH remove unnecessary trailing whitespaces --- conf/base.config | 2 +- conf/modules.config | 6 +++--- subworkflows/local/arg.nf | 4 ++-- tests/test_full.nf.test | 8 ++++---- tests/test_preannotated.nf.test | 6 +++--- 5 files changed, 13 insertions(+), 13 deletions(-) diff --git a/conf/base.config b/conf/base.config index f8b33d5d..e0fae3ca 100644 --- a/conf/base.config +++ b/conf/base.config @@ -203,7 +203,7 @@ process { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 } - + withName: ARGNORM { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 diff --git a/conf/modules.config b/conf/modules.config index f0ea84d1..8e605bd4 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -625,7 +625,7 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] } - + withName: ARGNORM_ABRICATE { publishDir = [ path: {"${params.outdir}/arg/hamronization/abricate/argnorm/"}, @@ -635,7 +635,7 @@ process { ext.prefix = { "${meta.id}.normalized.tsv" } ext.args = "--hamronized" } - + withName: ARGNORM_AMRFINDERPLUS { publishDir = [ path: {"${params.outdir}/arg/hamronization/amrfinderplus/argnorm/"}, @@ -645,7 +645,7 @@ process { ext.prefix = { "${meta.id}.normalized.tsv" } ext.args = "--hamronized" } - + withName: ARGNORM_DEEPARG { publishDir = [ path: {"${params.outdir}/arg/hamronization/deeparg/argnorm/"}, diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 7eb2b30f..5d3e4b33 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -155,7 +155,7 @@ workflow ARG { ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG_JSON.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG_JSON.out.json ) ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) - ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) + ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } // ABRicate run @@ -163,7 +163,7 @@ workflow ARG { abricate_dbdir = params.arg_abricate_db ? file(params.arg_abricate_db, checkIfExists: true) : [] ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) - + HAMRONIZATION_ABRICATE_TSV ( ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27' ) HAMRONIZATION_ABRICATE_JSON ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE_JSON.out.versions ) diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index a4e32a3a..01e34007 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -250,7 +250,7 @@ nextflow_pipeline { // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, - + // argNorm { assert snapshot ( path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664501.normalized.tsv"), @@ -273,7 +273,7 @@ nextflow_pipeline { path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664524.normalized.tsv"), path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664528.normalized.tsv"), ).match("argnorm_deeparg") }, - + { assert snapshot ( path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664501.normalized.tsv"), path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664503.normalized.tsv"), @@ -295,7 +295,7 @@ nextflow_pipeline { path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664524.normalized.tsv"), path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664528.normalized.tsv"), ).match("argnorm_abricate") }, - + { assert snapshot ( path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664501.normalized.tsv"), path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664503.normalized.tsv"), @@ -317,7 +317,7 @@ nextflow_pipeline { path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664524.normalized.tsv"), path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664528.normalized.tsv"), ).match("argnorm_amrfinderplus") }, - + // BGC workflow // antiSMASH diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index d8657358..c9e57745 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -122,20 +122,20 @@ nextflow_pipeline { // hAMRonization { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, - + // argNorm { assert snapshot( path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.normalized.tsv"), path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.normalized.tsv"), path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_3.normalized.tsv") ).match("argnorm_amrfinderplus") }, - + { assert snapshot( path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.normalized.tsv"), path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.normalized.tsv"), path("$outputDir/arg/hamronization/deeparg/argnorm/sample_3.normalized.tsv") ).match("argnorm_deeparg") }, - + { assert snapshot( path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.normalized.tsv"), path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.normalized.tsv"), From 53ab5d5edd52a9d20daf0f598c7e29bea33ce715 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 17 Jul 2024 16:02:34 +0200 Subject: [PATCH 270/341] Auto-updated modules/nf-test files --- CHANGELOG.md | 2 +- modules.json | 14 +- .../antismashlite/tests/main.nf.test.snap | 4 +- .../tests/main.nf.test | 111 ++++++++----- .../tests/main.nf.test.snap | 8 +- modules/nf-core/gunzip/environment.yml | 4 +- modules/nf-core/gunzip/main.nf | 4 +- .../mmseqs/createtsv/tests/main.nf.test | 3 +- .../mmseqs/createtsv/tests/main.nf.test.snap | 79 ++++----- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 10 +- modules/nf-core/multiqc/meta.yml | 13 ++ modules/nf-core/multiqc/tests/main.nf.test | 6 + .../nf-core/multiqc/tests/main.nf.test.snap | 12 +- modules/nf-core/rgi/main/tests/main.nf.test | 16 +- modules/nf-core/untar/environment.yml | 4 +- modules/nf-core/untar/main.nf | 29 +++- modules/nf-core/untar/tests/main.nf.test | 44 ++++- modules/nf-core/untar/tests/main.nf.test.snap | 152 +++++++++++++++--- 19 files changed, 379 insertions(+), 138 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 38958df7..39d67880 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -49,7 +49,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | | MMSeqs | NA | 2:15.6f452 | -| MultiQC | 1.15 | 1.22.3 | +| MultiQC | 1.15 | 1.23 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | seqkit | NA | 2.8.1 | diff --git a/modules.json b/modules.json index 7958ff7e..6878b20b 100644 --- a/modules.json +++ b/modules.json @@ -47,12 +47,12 @@ }, "antismash/antismashlite": { "branch": "master", - "git_sha": "39c00d0873ff072b2901d8ae1f36abe1522c90f2", + "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { "branch": "master", - "git_sha": "6c7bac5e7c4c00c43803df47e7db5d0c344b7ac4", + "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] }, "bakta/bakta": { @@ -97,7 +97,7 @@ }, "gunzip": { "branch": "master", - "git_sha": "a7231cbccb86535529e33859e05d19ac93f3ea04", + "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] }, "hamronization/abricate": { @@ -147,7 +147,7 @@ }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "5d849d54f06174c3313eb50c776d4916912db16b", + "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] }, "mmseqs/databases": { @@ -162,7 +162,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "314d742bdb357a1df5f9b88427b3b6ac78aa33f7", + "git_sha": "b80f5fd12ff7c43938f424dd76392a2704fa2396", "installed_by": ["modules"] }, "prodigal": { @@ -187,7 +187,7 @@ }, "rgi/main": { "branch": "master", - "git_sha": "0ae1adbee6a09b4c5097e990b2db1f5ebe96265c", + "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] }, "seqkit/seq": { @@ -202,7 +202,7 @@ }, "untar": { "branch": "master", - "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", + "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] } } diff --git a/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap b/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap index 675829cd..618b06f9 100644 --- a/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap +++ b/modules/nf-core/antismash/antismashlite/tests/main.nf.test.snap @@ -294,8 +294,8 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-02-09T17:06:15.671842533" + "timestamp": "2024-07-11T16:35:51.079804" } } \ No newline at end of file diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test index bc7b5a80..55f5f2f5 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test @@ -10,46 +10,47 @@ nextflow_process { tag "antismash/antismashlitedownloaddatabases" tag "untar" - setup { + test("antiSMASH-lite downloaddatabases") { - run("UNTAR", alias: "UNTAR_CSS") { - script "modules/nf-core/untar/main.nf" - process { - """ - input[0] = [ - [ ], - file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/css.tar.gz', checkIfExists: true) - ] - """ + setup { + + run("UNTAR", alias: "UNTAR_CSS") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/css.tar.gz', checkIfExists: true) + ] + """ + } } - } - run("UNTAR", alias: "UNTAR_DETECTION") { - script "modules/nf-core/untar/main.nf" - process { - """ - input[0] = [ - [ ], - file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/detection.tar.gz', checkIfExists: true) - ] - """ + run("UNTAR", alias: "UNTAR_DETECTION") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/detection.tar.gz', checkIfExists: true) + ] + """ + } } - } - run("UNTAR", alias: "UNTAR_MODULES") { - script "modules/nf-core/untar/main.nf" - process { - """ - input[0] = [ - [ ], - file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/modules.tar.gz', checkIfExists: true) - ] - """ + run("UNTAR", alias: "UNTAR_MODULES") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/modules.tar.gz', checkIfExists: true) + ] + """ + } } } - } -test("antiSMASH-lite downloaddatabases") { when { process { """ @@ -64,18 +65,56 @@ test("antiSMASH-lite downloaddatabases") { assertAll( { assert process.success }, { assert snapshot ( - file(process.out.database.get(0)).list().sort(), - process.out.versions, + file(process.out.database.get(0)).list().sort(), + process.out.versions, ).match() } ) } - } test("antiSMASH-lite downloaddatabases - stub") { options "-stub" + setup { + + run("UNTAR", alias: "UNTAR_CSS") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/css.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("UNTAR", alias: "UNTAR_DETECTION") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/detection.tar.gz', checkIfExists: true) + ] + """ + } + } + + run("UNTAR", alias: "UNTAR_MODULES") { + script "modules/nf-core/untar/main.nf" + process { + """ + input[0] = [ + [ ], + file('https://github.com/nf-core/test-datasets/raw/59ddeb5929f89ddddaff292d67f9025812762b87/data/delete_me/antismash/modules.tar.gz', checkIfExists: true) + ] + """ + } + } + } + when { process { """ @@ -92,7 +131,5 @@ test("antiSMASH-lite downloaddatabases") { { assert snapshot(process.out).match() } ) } - } - } diff --git a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap index 93d07187..21ee9d41 100644 --- a/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap +++ b/modules/nf-core/antismash/antismashlitedownloaddatabases/tests/main.nf.test.snap @@ -32,9 +32,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-02-07T23:13:12.85814463" + "timestamp": "2024-07-12T13:41:29.456143" }, "antiSMASH-lite downloaddatabases": { "content": [ @@ -55,8 +55,8 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-02-07T23:12:29.947339678" + "timestamp": "2024-07-12T13:41:08.116244" } } \ No newline at end of file diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml index 25910b34..dfc02a7b 100644 --- a/modules/nf-core/gunzip/environment.yml +++ b/modules/nf-core/gunzip/environment.yml @@ -4,4 +4,6 @@ channels: - bioconda - defaults dependencies: - - conda-forge::sed=4.7 + - conda-forge::grep=3.11 + - conda-forge::sed=4.8 + - conda-forge::tar=1.34 diff --git a/modules/nf-core/gunzip/main.nf b/modules/nf-core/gunzip/main.nf index 4ae609fb..5e67e3b9 100644 --- a/modules/nf-core/gunzip/main.nf +++ b/modules/nf-core/gunzip/main.nf @@ -4,8 +4,8 @@ process GUNZIP { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : - 'nf-core/ubuntu:20.04' }" + 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : + 'nf-core/ubuntu:22.04' }" input: tuple val(meta), path(archive) diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test index 99e79e0c..e9d4f994 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test @@ -123,8 +123,7 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.tsv).match("tsv") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out).match() } ) } } diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap index 5b8f9569..1087de88 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test.snap @@ -1,34 +1,4 @@ { - "versions": { - "content": [ - [ - "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-03-12T11:53:02.392516336" - }, - "tsv": { - "content": [ - [ - [ - { - "id": "test_result", - "single_end": true - }, - "test_result.tsv:md5,4e7ba50ce2879660dc6595286bf0d097" - ] - ] - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" - }, - "timestamp": "2024-03-12T11:53:02.311022721" - }, "mmseqs/createtsv - bacteroides_fragilis - taxonomy - stub": { "content": [ { @@ -60,9 +30,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-03-12T11:53:11.715695614" + "timestamp": "2024-07-12T13:55:17.642787" }, "mmseqs/createtsv - sarscov2 - cluster - stub": { "content": [ @@ -95,9 +65,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-03-12T11:53:21.386186911" + "timestamp": "2024-07-12T13:55:33.645454" }, "mmseqs/createtsv - bacteroides_fragilis - taxonomy": { "content": [ @@ -130,8 +100,43 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-12T13:54:45.718678" + }, + "mmseqs/createtsv - sarscov2 - cluster": { + "content": [ + { + "0": [ + [ + { + "id": "test_result", + "single_end": true + }, + "test_result.tsv:md5,4e7ba50ce2879660dc6595286bf0d097" + ] + ], + "1": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ], + "tsv": [ + [ + { + "id": "test_result", + "single_end": true + }, + "test_result.tsv:md5,4e7ba50ce2879660dc6595286bf0d097" + ] + ], + "versions": [ + "versions.yml:md5,20a853f50c920d431e5ab7593ca79e6f" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.3" }, - "timestamp": "2024-03-12T11:52:51.792345007" + "timestamp": "2024-07-12T13:55:02.731974" } -} +} \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index ecb7dd7b..2121492d 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.22.3 + - bioconda::multiqc=1.23 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 2581a496..459dfea5 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,14 +3,16 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.22.3--pyhdfd78af_0' : - 'biocontainers/multiqc:1.22.3--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.23--pyhdfd78af_0' : + 'biocontainers/multiqc:1.23--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" path(multiqc_config) path(extra_multiqc_config) path(multiqc_logo) + path(replace_names) + path(sample_names) output: path "*multiqc_report.html", emit: report @@ -26,6 +28,8 @@ process MULTIQC { def config = multiqc_config ? "--config $multiqc_config" : '' def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' def logo = multiqc_logo ? /--cl-config 'custom_logo: "${multiqc_logo}"'/ : '' + def replace = replace_names ? "--replace-names ${replace_names}" : '' + def samples = sample_names ? "--sample-names ${sample_names}" : '' """ multiqc \\ --force \\ @@ -33,6 +37,8 @@ process MULTIQC { $config \\ $extra_config \\ $logo \\ + $replace \\ + $samples \\ . cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index 45a9bc35..382c08cb 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -29,6 +29,19 @@ input: type: file description: Optional logo file for MultiQC pattern: "*.{png}" + - replace_names: + type: file + description: | + Optional two-column sample renaming file. First column a set of + patterns, second column a set of corresponding replacements. Passed via + MultiQC's `--replace-names` option. + pattern: "*.{tsv}" + - sample_names: + type: file + description: | + Optional TSV file with headers, passed to the MultiQC --sample_names + argument. + pattern: "*.{tsv}" output: - report: type: file diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index f1c4242e..6aa27f4c 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -17,6 +17,8 @@ nextflow_process { input[1] = [] input[2] = [] input[3] = [] + input[4] = [] + input[5] = [] """ } } @@ -41,6 +43,8 @@ nextflow_process { input[1] = Channel.of(file("https://github.com/nf-core/tools/raw/dev/nf_core/pipeline-template/assets/multiqc_config.yml", checkIfExists: true)) input[2] = [] input[3] = [] + input[4] = [] + input[5] = [] """ } } @@ -66,6 +70,8 @@ nextflow_process { input[1] = [] input[2] = [] input[3] = [] + input[4] = [] + input[5] = [] """ } } diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index 0a4760e4..45e95e5d 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" + "versions.yml:md5,87904cd321df21fac35d18f0fc01bb19" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T12:31:21.878452033" + "timestamp": "2024-07-10T12:41:34.562023" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" + "versions.yml:md5,87904cd321df21fac35d18f0fc01bb19" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T12:32:02.322196503" + "timestamp": "2024-07-10T11:27:11.933869532" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,bf3b209659477254bb8fa5a9405f9984" + "versions.yml:md5,87904cd321df21fac35d18f0fc01bb19" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "24.04.2" }, - "timestamp": "2024-06-25T12:31:50.064227638" + "timestamp": "2024-07-10T11:26:56.709849369" } } \ No newline at end of file diff --git a/modules/nf-core/rgi/main/tests/main.nf.test b/modules/nf-core/rgi/main/tests/main.nf.test index fce16564..1fca563a 100644 --- a/modules/nf-core/rgi/main/tests/main.nf.test +++ b/modules/nf-core/rgi/main/tests/main.nf.test @@ -16,11 +16,11 @@ nextflow_process { script "modules/nf-core/untar/main.nf" process { """ - file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('data.tar.gz') + file('https://card.mcmaster.ca/latest/data', checkIfExists: true).copyTo('card-data.tar.bz2') input[0] = [ [ ], - file("data.tar.gz") + file("card-data.tar.bz2") ] """ } @@ -42,9 +42,9 @@ nextflow_process { when { process { """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) ] input[1] = RGI_CARDANNOTATION.out.db input[2] = [] @@ -74,9 +74,9 @@ nextflow_process { when { process { """ - input[0] = [ - [ id:'test', single_end:false ], // meta map - file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.test_data['haemophilus_influenzae']['genome']['genome_fna_gz'], checkIfExists: true) ] input[1] = RGI_CARDANNOTATION.out.db input[2] = [] diff --git a/modules/nf-core/untar/environment.yml b/modules/nf-core/untar/environment.yml index 0c9cbb10..4f498244 100644 --- a/modules/nf-core/untar/environment.yml +++ b/modules/nf-core/untar/environment.yml @@ -1,11 +1,9 @@ name: untar - channels: - conda-forge - bioconda - defaults - dependencies: - conda-forge::grep=3.11 - - conda-forge::sed=4.7 + - conda-forge::sed=4.8 - conda-forge::tar=1.34 diff --git a/modules/nf-core/untar/main.nf b/modules/nf-core/untar/main.nf index 8a75bb95..9bd8f554 100644 --- a/modules/nf-core/untar/main.nf +++ b/modules/nf-core/untar/main.nf @@ -4,8 +4,8 @@ process UNTAR { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : - 'nf-core/ubuntu:20.04' }" + 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : + 'nf-core/ubuntu:22.04' }" input: tuple val(meta), path(archive) @@ -52,8 +52,29 @@ process UNTAR { stub: prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.toString().replaceFirst(/\.[^\.]+(.gz)?$/, "")) """ - mkdir $prefix - touch ${prefix}/file.txt + mkdir ${prefix} + ## Dry-run untaring the archive to get the files and place all in prefix + if [[ \$(tar -taf ${archive} | grep -o -P "^.*?\\/" | uniq | wc -l) -eq 1 ]]; then + for i in `tar -tf ${archive}`; + do + if [[ \$(echo "\${i}" | grep -E "/\$") == "" ]]; + then + touch \${i} + else + mkdir -p \${i} + fi + done + else + for i in `tar -tf ${archive}`; + do + if [[ \$(echo "\${i}" | grep -E "/\$") == "" ]]; + then + touch ${prefix}/\${i} + else + mkdir -p ${prefix}/\${i} + fi + done + fi cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/nf-core/untar/tests/main.nf.test b/modules/nf-core/untar/tests/main.nf.test index 2a7c97bf..c957517a 100644 --- a/modules/nf-core/untar/tests/main.nf.test +++ b/modules/nf-core/untar/tests/main.nf.test @@ -6,6 +6,7 @@ nextflow_process { tag "modules" tag "modules_nfcore" tag "untar" + test("test_untar") { when { @@ -19,10 +20,9 @@ nextflow_process { then { assertAll ( { assert process.success }, - { assert snapshot(process.out.untar).match("test_untar") }, + { assert snapshot(process.out).match() }, ) } - } test("test_untar_onlyfiles") { @@ -38,10 +38,48 @@ nextflow_process { then { assertAll ( { assert process.success }, - { assert snapshot(process.out.untar).match("test_untar_onlyfiles") }, + { assert snapshot(process.out).match() }, ) } + } + + test("test_untar - stub") { + + options "-stub" + when { + process { + """ + input[0] = [ [], file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/kraken2.tar.gz', checkIfExists: true) ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + ) + } } + test("test_untar_onlyfiles - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ [], file(params.modules_testdata_base_path + 'generic/tar/hello.tar.gz', checkIfExists: true) ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out).match() }, + ) + } + } } diff --git a/modules/nf-core/untar/tests/main.nf.test.snap b/modules/nf-core/untar/tests/main.nf.test.snap index 64550292..ceb91b79 100644 --- a/modules/nf-core/untar/tests/main.nf.test.snap +++ b/modules/nf-core/untar/tests/main.nf.test.snap @@ -1,42 +1,158 @@ { "test_untar_onlyfiles": { "content": [ - [ - [ + { + "0": [ [ - - ], + [ + + ], + [ + "hello.txt:md5,e59ff97941044f85df5297e1c302d260" + ] + ] + ], + "1": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" + ], + "untar": [ + [ + [ + + ], + [ + "hello.txt:md5,e59ff97941044f85df5297e1c302d260" + ] + ] + ], + "versions": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-10T12:04:28.231047" + }, + "test_untar_onlyfiles - stub": { + "content": [ + { + "0": [ + [ + [ + + ], + [ + "hello.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "1": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" + ], + "untar": [ [ - "hello.txt:md5,e59ff97941044f85df5297e1c302d260" + [ + + ], + [ + "hello.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] ] + ], + "versions": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" ] - ] + } ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-02-28T11:49:41.320643" + "timestamp": "2024-07-10T12:04:45.773103" + }, + "test_untar - stub": { + "content": [ + { + "0": [ + [ + [ + + ], + [ + "hash.k2d:md5,d41d8cd98f00b204e9800998ecf8427e", + "opts.k2d:md5,d41d8cd98f00b204e9800998ecf8427e", + "taxo.k2d:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "1": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" + ], + "untar": [ + [ + [ + + ], + [ + "hash.k2d:md5,d41d8cd98f00b204e9800998ecf8427e", + "opts.k2d:md5,d41d8cd98f00b204e9800998ecf8427e", + "taxo.k2d:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "versions": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-10T12:04:36.777441" }, "test_untar": { "content": [ - [ - [ + { + "0": [ [ - - ], + [ + + ], + [ + "hash.k2d:md5,8b8598468f54a7087c203ad0190555d9", + "opts.k2d:md5,a033d00cf6759407010b21700938f543", + "taxo.k2d:md5,094d5891cdccf2f1468088855c214b2c" + ] + ] + ], + "1": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" + ], + "untar": [ [ - "hash.k2d:md5,8b8598468f54a7087c203ad0190555d9", - "opts.k2d:md5,a033d00cf6759407010b21700938f543", - "taxo.k2d:md5,094d5891cdccf2f1468088855c214b2c" + [ + + ], + [ + "hash.k2d:md5,8b8598468f54a7087c203ad0190555d9", + "opts.k2d:md5,a033d00cf6759407010b21700938f543", + "taxo.k2d:md5,094d5891cdccf2f1468088855c214b2c" + ] ] + ], + "versions": [ + "versions.yml:md5,6063247258c56fd271d076bb04dd7536" ] - ] + } ], "meta": { "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-02-28T11:49:33.795172" + "timestamp": "2024-07-10T12:04:19.377674" } } \ No newline at end of file From 3bc1facb776de996c64ff88012a60b6621026fb2 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 18 Jul 2024 06:14:03 +0000 Subject: [PATCH 271/341] [automated] Fix linting with Prettier --- docs/output.md | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/docs/output.md b/docs/output.md index d2135ffb..bb818b65 100644 --- a/docs/output.md +++ b/docs/output.md @@ -88,7 +88,7 @@ Antimicrobial Resistance Genes (ARGs): - [DeepARG](#deeparg) – antimicrobial resistance gene detection, using a deep learning model. - [fARGene](#fargene) – antimicrobial resistance gene detection, using Hidden Markov Models. - [RGI](#rgi) – antimicrobial resistance gene detection, based on alignment to the CARD database. -- [argNorm](#argNorm) - Normalize ARG annotations to the ARO +- [argNorm](#argNorm) - Normalize ARG annotations to the ARO Antimicrobial Peptides (AMPs): @@ -373,9 +373,9 @@ Output Summaries: - `normalized/` - `*.{tsv}`: search results in tabular format - -
    -ARG summary table headers +
    +
    + ARG summary table headers | Table column | Description | | ------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | @@ -415,16 +415,16 @@ Output Summaries: | `resistance_mechanism` (optional) | Antibiotic resistance mechanisms evolve naturally via natural selection through random mutation, but it could also be engineered by applying an evolutionary stress on a population | | `strand_orientation` (optional) | Orientation of a genomic element on the double-stranded molecule | | `sequence_identity` (optional) | Sequence identity is the number (%) of matches (identical characters) in positions from an alignment of two molecular sequences | -| `ARO` | ARO accessions of ARG | -| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | -| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong +| `ARO` | ARO accessions of ARG | +| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | +| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong | +
    [argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology (ARO) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing drug categorization of the drugs that antibiotic resistance genes confer resistance to. argNorm takes the output of the [hAMRonization](#hamronization) tool and normalizes ARGs in the hAMRonization output to the ARO. - ### BGC detection tools [antiSMASH](#antismash), [deepBGC](#deepbgc), [GECCO](#gecco), [hmmsearch](#hmmsearch). From 431a7cc2464e26811dbd95e32ebfe69e6a8f4656 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Thu, 18 Jul 2024 13:44:24 +0530 Subject: [PATCH 272/341] ENH only use tsv version of hamronization output, simplify argnorm out dir structure, add check for db input for argnorm_abricate --- CHANGELOG.md | 2 +- README.md | 2 +- conf/modules.config | 6 +- docs/output.md | 47 +--------- subworkflows/local/arg.nf | 59 ++++++------ tests/test_preannotated.nf.test | 18 ++-- tests/test_preannotated.nf.test.snap | 128 +++++++++++++++++---------- 7 files changed, 128 insertions(+), 134 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index fb129a73..55654b18 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @Darcy220606, @jasmezz) -- Added argNorm to ARG subworkflow +- [#401](https://github.com/nf-core/funcscan/pull/401) Added argNorm to ARG subworkflow. (by @Vedanth-Ramji) ### `Fixed` diff --git a/README.md b/README.md index a9c01190..99c88028 100644 --- a/README.md +++ b/README.md @@ -34,7 +34,7 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s 2. Taxonomic classification of contigs of **prokaryotic origin** with [`MMseqs2`](https://github.com/soedinglab/MMseqs2) 3. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta) 4. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify) -5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) +5. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg). [`argNorm`](https://github.com/BigDataBiology/argNorm) is used to map the outputs of `DeepARG`, `AMRFinderPlus`, and `ABRicate` to the [`Antibiotic Resistance Ontology`](https://www.ebi.ac.uk/ols4/ontologies/aro) for consistent ARG classification terms. 6. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/) 7. Creating aggregated reports for all samples across the workflows with [`AMPcombi`](https://github.com/Darcy220606/AMPcombi) for AMPs, [`hAMRonization`](https://github.com/pha4ge/hAMRonization) for ARGs, and [`comBGC`](https://raw.githubusercontent.com/nf-core/funcscan/master/bin/comBGC.py) for BGCs 8. Software version and methods text reporting with [`MultiQC`](http://multiqc.info/) diff --git a/conf/modules.config b/conf/modules.config index 8e605bd4..a628b4b6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -628,7 +628,7 @@ process { withName: ARGNORM_ABRICATE { publishDir = [ - path: {"${params.outdir}/arg/hamronization/abricate/argnorm/"}, + path: {"${params.outdir}/arg/argnorm/abricate/"}, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] @@ -638,7 +638,7 @@ process { withName: ARGNORM_AMRFINDERPLUS { publishDir = [ - path: {"${params.outdir}/arg/hamronization/amrfinderplus/argnorm/"}, + path: {"${params.outdir}/arg/argnorm/amrfinderplus/"}, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] @@ -648,7 +648,7 @@ process { withName: ARGNORM_DEEPARG { publishDir = [ - path: {"${params.outdir}/arg/hamronization/deeparg/argnorm/"}, + path: {"${params.outdir}/arg/argnorm/deeparg/"}, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] diff --git a/docs/output.md b/docs/output.md index bb818b65..cb0cf2fb 100644 --- a/docs/output.md +++ b/docs/output.md @@ -36,15 +36,8 @@ results/ | ├── deeparg/ | ├── fargene/ | ├── rgi/ -| └── hamronization/ -| ├── abricate/ -| | └── argnorm/ -| ├── amrfinderplus/ -| | └── argnorm/ -| ├── deeparg/ -| | └── argnorm/ -| ├── fargene/ -| └── rgi/ +| ├── hamronization/ +| └── argnorm/ ├── bgc/ | ├── antismash/ | ├── deepbgc/ @@ -379,42 +372,6 @@ Output Summaries: | Table column | Description | | ------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | -| `input_file_name` | Name of the file containing the sequence data to be analysed | -| `gene_symbol` | Short name of a gene; a single word that does not contain white space characters. It is typically derived from the gene name | -| `gene_name` | Name of a gene | -| `reference_database_name` | Identifier of a biological or bioinformatics database | -| `reference_database_version` | Version of the database containing the reference sequences used for analysis | -| `reference_accession` | Identifier that specifies an individual sequence record in a public sequence repository | -| `analysis_software_name` | Name of a computer package, application, method or function used for the analysis of data | -| `analysis_software_version` | Version of software used to analyze data | -| `genetic_variation_type` | Class of genetic variation detected | -| `antimicrobial_agent` (optional) | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans | -| `coverage_percentage` (optional) | Percentage of the reference sequence covered by the sequence of interest | -| `coverage_depth` (optional) | Average number of reads representing a given nucleotide in the reconstructed sequence | -| `coverage_ratio` (optional) | Ratio of the reference sequence covered by the sequence of interest. | -| `drug_class` (optional) | Set of antibiotic molecules, with similar chemical structures, molecular targets, and/or modes and mechanisms of action | -| `input_gene_length` (optional) | Length (number of positions) of a target gene sequence submitted by a user | -| `input_gene_start` (optional) | Position of the first nucleotide in a gene sequence being analysed (input gene sequence) | -| `input_gene_stop` (optional) | Position of the last nucleotide in a gene sequence being analysed (input gene sequence) | -| `input_protein_length` (optional) | Length (number of positions) of a protein target sequence submitted by a user | -| `input_protein_start` (optional) | Position of the first amino acid in a protein sequence being analysed (input protein sequence) | -| `input_protein_stop` (optional) | Position of the last amino acid in a protein sequence being analysed (input protein sequence) | -| `input_sequence_id` (optional) | Identifier of molecular sequence(s) or entries from a molecular sequence database | -| `nucleotide_mutation` (optional) | Nucleotide sequence change(s) detected in the sequence being analysed compared to a reference | -| `nucleotide_mutation_interpretation` (optional) | Description of identified nucleotide mutation(s) that facilitate clinical interpretation | -| `predicted_phenotype` (optional) | Characteristic of an organism that is predicted rather than directly measured or observed | -| `predicted_phenotype_confidence_level` (optional) | Confidence level in a predicted phenotype | -| `amino_acid_mutation` (optional) | Amino acid sequence change(s) detected in the sequence being analysed compared to a reference | -| `amino_acid_mutation_interpretation` (optional) | Description of identified amino acid mutation(s) that facilitate clinical interpretation. | -| `reference_gene_length` (optional) | Length (number of positions) of a gene reference sequence retrieved from a database | -| `reference_gene_start` (optional) | Position of the first nucleotide in a reference gene sequence | -| `reference_gene_stop` (optional) | Position of the last nucleotide in a reference sequence | -| `reference_protein_length` (optional) | Length (number of positions) of a protein reference sequence retrieved from a database | -| `reference_protein_start` (optional) | Position of the first amino acid in a reference protein sequence | -| `reference_protein_stop` (optional) | Position of the last amino acid in a reference protein sequence | -| `resistance_mechanism` (optional) | Antibiotic resistance mechanisms evolve naturally via natural selection through random mutation, but it could also be engineered by applying an evolutionary stress on a population | -| `strand_orientation` (optional) | Orientation of a genomic element on the double-stranded molecule | -| `sequence_identity` (optional) | Sequence identity is the number (%) of matches (identical characters) in positions from an alignment of two molecular sequences | | `ARO` | ARO accessions of ARG | | `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | | `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong | diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 5d3e4b33..99137776 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -13,18 +13,15 @@ include { RGI_MAIN } from '../../modules/nf-core/rgi/m include { UNTAR as UNTAR_CARD } from '../../modules/nf-core/untar/main' include { TABIX_BGZIP as ARG_TABIX_BGZIP } from '../../modules/nf-core/tabix/bgzip/main' include { MERGE_TAXONOMY_HAMRONIZATION } from '../../modules/local/merge_taxonomy_hamronization' -include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' -include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' -include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' include { HAMRONIZATION_RGI } from '../../modules/nf-core/hamronization/rgi/main' include { HAMRONIZATION_FARGENE } from '../../modules/nf-core/hamronization/fargene/main' include { HAMRONIZATION_SUMMARIZE } from '../../modules/nf-core/hamronization/summarize/main' -include { HAMRONIZATION_ABRICATE as HAMRONIZATION_ABRICATE_TSV } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_ABRICATE as HAMRONIZATION_ABRICATE_JSON } from '../../modules/nf-core/hamronization/abricate/main' -include { HAMRONIZATION_DEEPARG as HAMRONIZATION_DEEPARG_TSV } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_DEEPARG as HAMRONIZATION_DEEPARG_JSON } from '../../modules/nf-core/hamronization/deeparg/main' -include { HAMRONIZATION_AMRFINDERPLUS as HAMRONIZATION_AMRFINDERPLUS_TSV } from '../../modules/nf-core/hamronization/amrfinderplus/main' -include { HAMRONIZATION_AMRFINDERPLUS as HAMRONIZATION_AMRFINDERPLUS_JSON } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { HAMRONIZATION_ABRICATE } from '../../modules/nf-core/hamronization/abricate/main' +include { HAMRONIZATION_DEEPARG } from '../../modules/nf-core/hamronization/deeparg/main' +include { HAMRONIZATION_AMRFINDERPLUS } from '../../modules/nf-core/hamronization/amrfinderplus/main' +include { ARGNORM as ARGNORM_DEEPARG } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_ABRICATE } from '../../modules/nf-core/argnorm/main' +include { ARGNORM as ARGNORM_AMRFINDERPLUS } from '../../modules/nf-core/argnorm/main' workflow ARG { take: @@ -55,11 +52,10 @@ workflow ARG { ch_versions = ch_versions.mix( AMRFINDERPLUS_RUN.out.versions ) // Reporting - HAMRONIZATION_AMRFINDERPLUS_TSV ( AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) - HAMRONIZATION_AMRFINDERPLUS_JSON ( AMRFINDERPLUS_RUN.out.report, 'json', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS_JSON.out.json ) - ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'amrfinderplus', 'ncbi' ) + HAMRONIZATION_AMRFINDERPLUS ( AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) + ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.tsv ) + ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{meta, file -> !file.isEmpty()}, 'amrfinderplus', 'ncbi' ) ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } @@ -85,9 +81,9 @@ workflow ARG { // Reporting // Note: currently hardcoding versions, has to be updated with every fARGene-update - HAMRONIZATION_FARGENE( FARGENE.out.hmm.transpose(), 'json', '0.1', '0.1' ) + HAMRONIZATION_FARGENE( FARGENE.out.hmm.transpose(), 'tsv', '0.1', '0.1' ) ch_versions = ch_versions.mix( HAMRONIZATION_FARGENE.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_FARGENE.out.json ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_FARGENE.out.tsv ) } // RGI run @@ -114,9 +110,9 @@ workflow ARG { ch_versions = ch_versions.mix( RGI_MAIN.out.versions ) // Reporting - HAMRONIZATION_RGI ( RGI_MAIN.out.tsv, 'json', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version ) + HAMRONIZATION_RGI ( RGI_MAIN.out.tsv, 'tsv', RGI_MAIN.out.tool_version, RGI_MAIN.out.db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_RGI.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_RGI.out.json ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_RGI.out.tsv ) } // DeepARG prepare download @@ -150,11 +146,10 @@ workflow ARG { // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - HAMRONIZATION_DEEPARG_TSV ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'tsv', '1.0.2', params.arg_deeparg_db_version ) - HAMRONIZATION_DEEPARG_JSON ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'json', '1.0.2', params.arg_deeparg_db_version ) - ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG_JSON.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG_JSON.out.json ) - ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) + HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'tsv', '1.0.2', params.arg_deeparg_db_version ) + ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) + ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } @@ -164,12 +159,18 @@ workflow ARG { ABRICATE_RUN ( fastas, abricate_dbdir ) ch_versions = ch_versions.mix( ABRICATE_RUN.out.versions ) - HAMRONIZATION_ABRICATE_TSV ( ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27' ) - HAMRONIZATION_ABRICATE_JSON ( ABRICATE_RUN.out.report, 'json', '1.0.1', '2021-Mar-27' ) - ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE_JSON.out.versions ) - ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE_JSON.out.json ) - ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE_TSV.out.tsv.filter{meta, file -> !file.isEmpty()}, 'abricate', params.arg_abricate_db_id ) - ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) + HAMRONIZATION_ABRICATE ( ABRICATE_RUN.out.report, 'tsv', '1.0.1', '2021-Mar-27' ) + ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) + ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.tsv ) + + if (params.arg_abricate_db_id == 'ncbi' || + params.arg_abricate_db_id == 'resfinder' || + params.arg_abricate_db_id == 'argannot' || + params.arg_abricate_db_id == 'megares' + ) { + ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE.out.tsv.filter{meta, file -> !file.isEmpty()}, 'abricate', params.arg_abricate_db_id ) + ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) + } } ch_input_to_hamronization_summarize diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index c9e57745..f74d74ee 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -125,21 +125,21 @@ nextflow_pipeline { // argNorm { assert snapshot( - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_1.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_2.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/sample_3.normalized.tsv") + path("$outputDir/arg/argnorm/amrfinderplus/sample_1.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv") ).match("argnorm_amrfinderplus") }, { assert snapshot( - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_1.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_2.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/sample_3.normalized.tsv") + path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv") ).match("argnorm_deeparg") }, { assert snapshot( - path("$outputDir/arg/hamronization/abricate/argnorm/sample_1.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/sample_2.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/sample_3.normalized.tsv") + path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/sample_3.normalized.tsv") ).match("argnorm_abricate") }, ) } diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 3b32173d..284a38e7 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -9,45 +9,6 @@ }, "timestamp": "2024-07-04T22:23:20.891751" }, - "abricate": { - "content": [ - "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", - "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", - "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T22:23:20.743136" - }, - "fargene": { - "content": [ - "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", - "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", - "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T22:23:20.849995" - }, - "rgi": { - "content": [ - "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", - "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", - "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T22:23:20.809033" - }, "deeparg": { "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", @@ -78,18 +39,29 @@ }, "timestamp": "2024-07-04T22:23:20.560802" }, - "ampcombi": { + "argnorm_amrfinderplus": { "content": [ - "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", - "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - true, - true + "sample_1.normalized.tsv:md5,d39cb04c2bad3b6e984a44020241f48b", + "sample_2.normalized.tsv:md5,ff109a44444eaeac6f9026ac31fb49a1", + "sample_3.normalized.tsv:md5,067021794971336422fedc749be41dca" ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.663035" + "timestamp": "2024-07-18T12:32:12.938861179" + }, + "argnorm_abricate": { + "content": [ + "sample_1.normalized.tsv:md5,ddd8d454672c57b798f477ca32504a42", + "sample_2.normalized.tsv:md5,0323fc890a8f698ac4b0ac25f5e65964", + "sample_3.normalized.tsv:md5,f71490c27790071bd5974ecc5502cf73" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-18T12:32:12.988655823" }, "amplify": { "content": [ @@ -103,6 +75,18 @@ }, "timestamp": "2024-07-04T22:23:20.593242" }, + "argnorm_deeparg": { + "content": [ + "sample_1.normalized.tsv:md5,4a1807992bab9ed4ee9384d237d77e59", + "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", + "sample_3.normalized.tsv:md5,1bb503373085539ae81c31edfdb2ef34" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-18T12:32:12.966214504" + }, "macrel": { "content": [ "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", @@ -127,6 +111,58 @@ }, "timestamp": "2024-07-04T22:23:20.606679" }, + "abricate": { + "content": [ + "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", + "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", + "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-04T22:23:20.743136" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-04T22:23:20.849995" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", + "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", + "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-04T22:23:20.809033" + }, + "ampcombi": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + true, + true + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-04T22:23:20.663035" + }, "amrfinderplus": { "content": [ "sample_1.tsv:md5,29cfb6f34f420d802eda95c6d9daa361", From c79cafd58917c4ebe219af1d2d7c32299adc9e7c Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 18 Jul 2024 08:17:04 +0000 Subject: [PATCH 273/341] [automated] Fix linting with Prettier --- docs/output.md | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/docs/output.md b/docs/output.md index cb0cf2fb..0b6c65e4 100644 --- a/docs/output.md +++ b/docs/output.md @@ -370,11 +370,11 @@ Output Summaries:
    ARG summary table headers -| Table column | Description | -| ------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | -| `ARO` | ARO accessions of ARG | -| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | -| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong | +| Table column | Description | +| ---------------------------- | -------------------------------------------------------------------------------- | +| `ARO` | ARO accessions of ARG | +| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | +| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong |
    From bde890764e595d7512bd9d476fc8ffa369d2e236 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Thu, 18 Jul 2024 14:55:28 +0530 Subject: [PATCH 274/341] ENH allow argNorm to be skipped --- conf/test_preannotated.config | 1 + nextflow.config | 2 ++ nextflow_schema.json | 17 +++++++++++++++++ subworkflows/local/arg.nf | 19 ++++++++++++------- 4 files changed, 32 insertions(+), 7 deletions(-) diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index 38a5e1d1..bb34494e 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -26,6 +26,7 @@ params { run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' + arg_skip_argnorm = true run_amp_screening = true amp_run_hmmsearch = true diff --git a/nextflow.config b/nextflow.config index ae69b505..1a4eecf6 100644 --- a/nextflow.config +++ b/nextflow.config @@ -187,6 +187,8 @@ params { arg_abricate_mincov = 80 arg_hamronization_summarizeformat = 'tsv' + + arg_skip_argnorm = false // BGC options run_bgc_screening = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 632e13bb..ea3c434a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1086,6 +1086,20 @@ }, "fa_icon": "fas fa-bacteria", "help_text": "" + }, + "arg_argnorm": { + "title": "ARG: argNorm", + "type": "object", + "description": "Influences parameters required for argNorm", + "default": "", + "properties": { + "arg_skip_argnorm": { + "type": "boolean", + "fa_icon": "fas fa-bacteria", + "description": "Normalizes ARG annotation tool outputs to ARO by CARD" + } + }, + "fa_icon": "fas fa-bacteria" }, "bgc_general_options": { "title": "BGC: general options", @@ -1628,6 +1642,9 @@ { "$ref": "#/definitions/arg_hamronization" }, + { + "$ref": "#/definitions/arg_argnorm" + }, { "$ref": "#/definitions/bgc_general_options" }, diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 99137776..ad87f793 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -55,8 +55,11 @@ workflow ARG { HAMRONIZATION_AMRFINDERPLUS ( AMRFINDERPLUS_RUN.out.report, 'tsv', AMRFINDERPLUS_RUN.out.tool_version, AMRFINDERPLUS_RUN.out.db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_AMRFINDERPLUS.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.tsv ) - ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{meta, file -> !file.isEmpty()}, 'amrfinderplus', 'ncbi' ) - ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) + + if ( !params.arg_skip_argnorm ) { + ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{meta, file -> !file.isEmpty()}, 'amrfinderplus', 'ncbi' ) + ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) + } } // fARGene run @@ -149,8 +152,11 @@ workflow ARG { HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'tsv', '1.0.2', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) - ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) - ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) + + if ( !params.arg_skip_argnorm ) { + ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) + ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) + } } // ABRicate run @@ -163,11 +169,10 @@ workflow ARG { ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.tsv ) - if (params.arg_abricate_db_id == 'ncbi' || + if ((params.arg_abricate_db_id == 'ncbi' || params.arg_abricate_db_id == 'resfinder' || params.arg_abricate_db_id == 'argannot' || - params.arg_abricate_db_id == 'megares' - ) { + params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm) { ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE.out.tsv.filter{meta, file -> !file.isEmpty()}, 'abricate', params.arg_abricate_db_id ) ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } From 002ade764a1a295e33579d1300d9e9e1fed03331 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Thu, 18 Jul 2024 15:25:22 +0530 Subject: [PATCH 275/341] BUG remove arg_skip_argnorm in test --- conf/test_preannotated.config | 1 - 1 file changed, 1 deletion(-) diff --git a/conf/test_preannotated.config b/conf/test_preannotated.config index bb34494e..38a5e1d1 100644 --- a/conf/test_preannotated.config +++ b/conf/test_preannotated.config @@ -26,7 +26,6 @@ params { run_arg_screening = true arg_fargene_hmmmodel = 'class_a,class_b_1_2' - arg_skip_argnorm = true run_amp_screening = true amp_run_hmmsearch = true From a0e9aa19b4d46762679bc0609c2a668b0415637e Mon Sep 17 00:00:00 2001 From: Vedanth Date: Thu, 18 Jul 2024 16:11:16 +0530 Subject: [PATCH 276/341] RFCT make sure every named process is mixed --- subworkflows/local/arg.nf | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index ad87f793..2842d644 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -57,7 +57,8 @@ workflow ARG { ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.tsv ) if ( !params.arg_skip_argnorm ) { - ARGNORM_AMRFINDERPLUS ( HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{meta, file -> !file.isEmpty()}, 'amrfinderplus', 'ncbi' ) + ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{meta, file -> !file.isEmpty()} + ARGNORM_AMRFINDERPLUS ( ch_input_to_argnorm_amrfinderplus, 'amrfinderplus', 'ncbi' ) ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) } } @@ -149,12 +150,14 @@ workflow ARG { // Reporting // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. - HAMRONIZATION_DEEPARG ( DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ), 'tsv', '1.0.2', params.arg_deeparg_db_version ) + ch_input_to_hamronization_deeparg = DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ) + HAMRONIZATION_DEEPARG ( ch_input_to_hamronization_deeparg, 'tsv', '1.0.2', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) if ( !params.arg_skip_argnorm ) { - ARGNORM_DEEPARG ( HAMRONIZATION_DEEPARG.out.tsv.filter{meta, file -> !file.isEmpty()}, 'deeparg', 'deeparg' ) + ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter{meta, file -> !file.isEmpty()} + ARGNORM_DEEPARG ( ch_input_to_argnorm_deeparg, 'deeparg', 'deeparg' ) ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) } } @@ -173,7 +176,8 @@ workflow ARG { params.arg_abricate_db_id == 'resfinder' || params.arg_abricate_db_id == 'argannot' || params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm) { - ARGNORM_ABRICATE ( HAMRONIZATION_ABRICATE.out.tsv.filter{meta, file -> !file.isEmpty()}, 'abricate', params.arg_abricate_db_id ) + ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter{meta, file -> !file.isEmpty()} + ARGNORM_ABRICATE ( ch_input_to_argnorm_abricate, 'abricate', params.arg_abricate_db_id ) ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) } } From fb3af3ffb6548d096f3b4bdf06bbcfbcd2ac7b6d Mon Sep 17 00:00:00 2001 From: Vedanth Ramji <86137377+Vedanth-Ramji@users.noreply.github.com> Date: Thu, 18 Jul 2024 16:13:08 +0530 Subject: [PATCH 277/341] Improve argnorm description in nextflow_schema.json Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> --- nextflow_schema.json | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index ea3c434a..6bf391ac 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1090,13 +1090,13 @@ "arg_argnorm": { "title": "ARG: argNorm", "type": "object", - "description": "Influences parameters required for argNorm", + "description": "Influences parameters required for the normalization of ARG annotations by argNorm. More info: https://github.com/BigDataBiology/argNorm", "default": "", "properties": { "arg_skip_argnorm": { "type": "boolean", - "fa_icon": "fas fa-bacteria", - "description": "Normalizes ARG annotation tool outputs to ARO by CARD" + "fa_icon": "fas fa-ban", + "description": "Skip argNorm during ARG screening." } }, "fa_icon": "fas fa-bacteria" From 282388ff2bd2140c24c63ba58b9fb45df9a88e31 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 18 Jul 2024 15:02:41 +0200 Subject: [PATCH 278/341] Update docs, fix comBGC, make MultiQC update work --- bin/comBGC.py | 4 ++-- docs/output.md | 2 +- nextflow_schema.json | 34 +++++++++++++++++----------------- workflows/funcscan.nf | 4 +++- 4 files changed, 23 insertions(+), 21 deletions(-) diff --git a/bin/comBGC.py b/bin/comBGC.py index 3afd6aec..94fc674b 100755 --- a/bin/comBGC.py +++ b/bin/comBGC.py @@ -35,7 +35,7 @@ SOFTWARE. """ -tool_version = "0.6.1" +tool_version = "0.6.2" welcome = """\ ........................ * comBGC v.{version} * @@ -307,7 +307,7 @@ def antismash_workflow(antismash_paths): feature.location.start + 1 ) # +1 because zero-based start position BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start + 1 + BGC_length = feature.location.end - feature.location.start # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs if kcb_files: diff --git a/docs/output.md b/docs/output.md index a7384994..db4677e7 100644 --- a/docs/output.md +++ b/docs/output.md @@ -46,7 +46,7 @@ results/ | └── seqkit/ ├── reports/ | ├── ampcombi/ -| ├── comBGC/ +| ├── combgc/ | └── hamronization_summarize/ ├── databases/ ├── multiqc/ diff --git a/nextflow_schema.json b/nextflow_schema.json index 632e13bb..e6b5be6e 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -112,7 +112,7 @@ "type": "boolean", "help_text": "This flag saves the temporary files from downloading the database and formatting it in the MMseqs2 format into the output folder. More details can be found in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\n> Modifies tool parameter(s):\n> - mmseqs databases: `--remove-tmp-files`", "description": "Specify whether the temporary files should be saved.", - "fa_icon": "fas fa-file-download" + "fa_icon": "fas fa-save" } }, "fa_icon": "fas fa-tag" @@ -266,7 +266,7 @@ "type": "boolean", "description": "Changes the original contig headers.", "help_text": "This flag specifies that the contig headers should be rewritten. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--keep-contig-headers`", - "fa_icon": "far fa-remove-format" + "fa_icon": "fas fa-remove-format" }, "annotation_bakta_compliant": { "type": "boolean", @@ -370,7 +370,7 @@ "annotation_prokka_kingdom": { "type": "string", "default": "Bacteria", - "fa_icon": "fab fa-crown", + "fa_icon": "fas fa-crown", "description": "Specify the kingdom that the input represents.", "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] @@ -382,7 +382,7 @@ "maximum": 25, "description": "Specify the translation table used to annotate the sequences.", "help_text": "Specify the translation table used to annotate the sequences. All possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). This flag is required if the flag `--kingdom` is assigned.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--gcode`", - "fa_icon": "fas fa-border-none" + "fa_icon": "fas fa-border-all" }, "annotation_prokka_mincontiglen": { "type": "integer", @@ -582,26 +582,26 @@ "amp_hmmsearch_models": { "type": "string", "description": "Specify path to the AMP hmm model file(s) to search against. Must have quotes if wildcard used.", - "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--amp_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", + "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter\n\ne.g. \n\n```\n--amp_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash! When using quotes, the absolute path to the HMM file(s) has to be given.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-layer-group" }, "amp_hmmsearch_savealignments": { "type": "boolean", "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `-A`", "description": "Saves a multiple alignment of all significant hits to a file.", - "fa_icon": "far fa-save" + "fa_icon": "fas fa-save" }, "amp_hmmsearch_savetargets": { "type": "boolean", "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch: `--tblout`", "description": "Save a simple tabular file summarising the per-target output.", - "fa_icon": "far fa-save" + "fa_icon": "fas fa-save" }, "amp_hmmsearch_savedomains": { "type": "boolean", "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `--domtblout`", "description": "Save a simple tabular file summarising the per-domain output.", - "fa_icon": "far fa-save" + "fa_icon": "fas fa-save" } }, "fa_icon": "fa fa-plus-square", @@ -645,7 +645,7 @@ "default": 100, "description": "Filter out all amino acid fragments shorter than this number.", "help_text": "Any AMP hit that does not satisfy this length cut-off will be removed from the final AMPcombi2 summary table.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--aminoacid_length`", - "fa_icon": "fas fa-ruler" + "fa_icon": "fas fa-ruler-horizontal" }, "amp_ampcombi_parsetables_dbevalue": { "type": "number", @@ -931,7 +931,7 @@ "default": 90, "help_text": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences. By default the pipeline assigns this to 90% of the assigned hmm_model sequence length. \n\nFor more information check the fARGene [documentation](https://github.com/fannyhb/fargene).\n\n> Modifies tool parameter(s):\n> - fARGene: `--min-orf-length`", "description": "The minimum length of a predicted ORF retrieved from annotating the nucleotide sequences.", - "fa_icon": "fas fa-caret-down", + "fa_icon": "fas fa-ruler-horizontal", "minimum": 1, "maximum": 100 }, @@ -1012,7 +1012,7 @@ "description": "Specify a more specific data-type of input (e.g. plasmid, chromosome).", "help_text": "This flag is used to specify the data type used as input to RGI. By default this is set as 'NA', which makes no assumptions on input data.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--data`", "enum": ["NA", "wgs", "plasmid", "chromosome"], - "fa_icon": "fas fa-database" + "fa_icon": "fas fa-dna" }, "arg_rgi_split_prodigal_jobs": { "type": "boolean", @@ -1209,7 +1209,7 @@ "default": 0.5, "description": "Average protein-wise DeepBGC score threshold for extracting BGC regions from Pfam sequences.", "fa_icon": "fas fa-list-ol", - "help_text": "The DeepBGC score threshold for extracting BGC regions from Pfam sequences based on average protein-wise value. This is a prediction score that the domain is a part of a BGC.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--score`" + "help_text": "The DeepBGC score threshold for extracting BGC regions from Pfam sequences based on average protein-wise value.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--score`" }, "bgc_deepbgc_prodigalsinglemode": { "type": "boolean", @@ -1229,7 +1229,7 @@ "default": 0, "description": "Merge detected BGCs within given number of nucleotides.", "fa_icon": "fas fa-angle-double-up", - "help_text": "Merge detected BGCs within given number of proteins.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--merge-max-nucl-gap`" + "help_text": "Merge detected BGCs within given number of nucleotides.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: `--merge-max-nucl-gap`" }, "bgc_deepbgc_minnucl": { "type": "integer", @@ -1332,26 +1332,26 @@ "bgc_hmmsearch_models": { "type": "string", "description": "Specify path to the BGC hmm model file(s) to search against. Must have quotes if wildcard used.", - "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter, e.g.:\n\n```\n--bgc_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash!\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", + "help_text": "hmmsearch performs biosequence analysis using profile hidden Markov Models.\nThe models are specified in`.hmm` files that are specified with this parameter, e.g.:\n\n```\n--bgc_hmmsearch_models '////*.hmm'\n```\n\nYou must wrap the path in quotes if you use a wildcard, to ensure Nextflow expansion _not_ bash! When using quotes, the absolute path to the HMM file(s) has to be given.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).", "fa_icon": "fas fa-layer-group" }, "bgc_hmmsearch_savealignments": { "type": "boolean", "help_text": "Save a multiple alignment of all significant hits (those satisfying inclusion thresholds) to a file.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s):\n> - hmmsearch: `-A`", "description": "Saves a multiple alignment of all significant hits to a file.", - "fa_icon": "far fa-save" + "fa_icon": "fas fa-save" }, "bgc_hmmsearch_savetargets": { "type": "boolean", "help_text": "Save a simple tabular (space-delimited) file summarizing the per-target output, with one data line per homologous target sequence found.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch: `--tblout`", "description": "Save a simple tabular file summarising the per-target output.", - "fa_icon": "far fa-save" + "fa_icon": "fas fa-save" }, "bgc_hmmsearch_savedomains": { "type": "boolean", "help_text": "Save a simple tabular (space-delimited) file summarizing the per-domain output, with one data line per homologous domain detected in a query sequence for each homologous model.\n\nFor more information check the HMMER [documentation](http://hmmer.org/).\n\n> Modifies tool parameter(s)\n> - hmmsearch:`--domtblout`", "description": "Save a simple tabular file summarising the per-domain output.", - "fa_icon": "far fa-save" + "fa_icon": "fas fa-save" } }, "fa_icon": "fa fa-sliders" diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index a5a3ac65..636f232b 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -371,7 +371,9 @@ workflow FUNCSCAN { ch_multiqc_files.collect(), ch_multiqc_config.toList(), ch_multiqc_custom_config.toList(), - ch_multiqc_logo.toList() + ch_multiqc_logo.toList(), + [], + [] ) emit: From 01e03faf5c275925f659aceb0687f3908a5b6ab4 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 18 Jul 2024 15:05:29 +0200 Subject: [PATCH 279/341] Update changelog --- CHANGELOG.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 39d67880..cdf579fc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -33,6 +33,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) +- [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) ### `Dependencies` @@ -43,6 +44,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | AMRFinderPlus | 3.11.18 | 3.12.8 | | antiSMASH | 6.1.1 | 7.1.0 | | bioawk | 1.0 | NA | +| comBGC | 1.6.1 | 1.6.2 | | DeepARG | 1.0.2 | 1.0.4 | | DeepBGC | 0.1.30 | 0.1.31 | | GECCO | 0.9.8 | 0.9.10 | From c492a5239e53e7305c4994c2a98bc9ca174c92ca Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 18 Jul 2024 15:38:03 +0200 Subject: [PATCH 280/341] Added antismash params: pfam2go, rre, tfbs --- nextflow.config | 3 +++ nextflow_schema.json | 21 +++++++++++++++++++++ 2 files changed, 24 insertions(+) diff --git a/nextflow.config b/nextflow.config index ae69b505..8b3ea7bd 100644 --- a/nextflow.config +++ b/nextflow.config @@ -204,7 +204,10 @@ params { bgc_antismash_ccmibig = false bgc_antismash_contigminlength = 3000 bgc_antismash_hmmdetectionstrictness = 'relaxed' + bgc_antismash_pfam2go = false + bgc_antismash_rre = false bgc_antismash_taxon = 'bacteria' + bgc_antismash_tfbs = false bgc_skip_deepbgc = false bgc_deepbgc_db = null diff --git a/nextflow_schema.json b/nextflow_schema.json index 632e13bb..38ceaafc 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1176,6 +1176,20 @@ "fa_icon": "fas fa-search", "enum": ["relaxed", "strict", "loose"] }, + "bgc_antismash_pfam2go": { + "type": "boolean", + "default": "false", + "description": "Run Pfam to Gene Ontology mapping module.", + "help_text": "For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--pfam2go`", + "fa_icon": "fas fa-search" + }, + "bgc_antismash_rre": { + "type": "boolean", + "default": "false", + "description": "Run RREFinder precision mode on all RiPP gene clusters.", + "help_text": "For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--rre`", + "fa_icon": "fas fa-search" + }, "bgc_antismash_taxon": { "type": "string", "default": "bacteria", @@ -1183,6 +1197,13 @@ "help_text": "This specifies which set of secondary metabolites to screen for, based on the taxon type the secondary metabolites are from.\n\nThis will run different pipelines depending on whether the input sequences are from bacteria or fungi.\n\nFor more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--taxon`", "fa_icon": "fas fa-bacteria", "enum": ["bacteria", "fungi"] + }, + "bgc_antismash_tfbs": { + "type": "boolean", + "default": "false", + "description": "Run TFBS finder on all gene clusters.", + "help_text": "For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--tfbs`", + "fa_icon": "fas fa-search" } }, "fa_icon": "fa fa-sliders" From 2829fbd34c54ede0d3bfdec84daee537d6217d86 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 19 Jul 2024 10:03:03 +0200 Subject: [PATCH 281/341] Apply suggestions from code review --- CHANGELOG.md | 1 + conf/modules.config | 3 +++ nextflow_schema.json | 6 +++--- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 38958df7..3a4997ad 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,6 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @Darcy220606, @jasmezz) +- [#403](https://github.com/nf-core/funcscan/pull/403) Added antiSMASH parameters `--pfam2go`, `--rre`, and `--tfbs`. (reported by @Darcy220606, added by @jasmezz) ### `Fixed` diff --git a/conf/modules.config b/conf/modules.config index 84895f47..5c744384 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -412,6 +412,9 @@ process { params.bgc_antismash_smcogtrees ? '--smcog-trees' : '', params.bgc_antismash_ccmibig ? '--cc-mibig' : '', params.bgc_antismash_cbsubclusters ? '--cb-subclusters' : '', + params.bgc_antismash_pfam2go ? '--pfam2go' : '', + params.bgc_antismash_rre ? '--rre' : '', + params.bgc_antismash_tfbs ? '--tfbs' : '', "--allow-long-headers", "--minlength ${params.bgc_antismash_contigminlength}", "--hmmdetection-strictness ${params.bgc_antismash_hmmdetectionstrictness}", diff --git a/nextflow_schema.json b/nextflow_schema.json index 38ceaafc..541ace3d 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1180,14 +1180,14 @@ "type": "boolean", "default": "false", "description": "Run Pfam to Gene Ontology mapping module.", - "help_text": "For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--pfam2go`", + "help_text": "This maps the proteins to Pfam database to annotate BGC modules with functional information based on the protein families they contain. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--pfam2go`", "fa_icon": "fas fa-search" }, "bgc_antismash_rre": { "type": "boolean", "default": "false", "description": "Run RREFinder precision mode on all RiPP gene clusters.", - "help_text": "For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--rre`", + "help_text": "This enables the prediction of regulatory elements on the BGC that help in the control of protein expression. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--rre`", "fa_icon": "fas fa-search" }, "bgc_antismash_taxon": { @@ -1202,7 +1202,7 @@ "type": "boolean", "default": "false", "description": "Run TFBS finder on all gene clusters.", - "help_text": "For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--tfbs`", + "help_text": "This enables the prediction of transcription factor binding sites which control the gene expression. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--tfbs`", "fa_icon": "fas fa-search" } }, From aea6bf1446be58d88b288e57acad6d273848e770 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 19 Jul 2024 12:55:39 +0200 Subject: [PATCH 282/341] Patch untar module (update was not working on tar.bz2 files) --- modules.json | 3 ++- modules/nf-core/untar/main.nf | 4 ++-- modules/nf-core/untar/untar.diff | 16 ++++++++++++++++ 3 files changed, 20 insertions(+), 3 deletions(-) create mode 100644 modules/nf-core/untar/untar.diff diff --git a/modules.json b/modules.json index 6878b20b..ba764939 100644 --- a/modules.json +++ b/modules.json @@ -203,7 +203,8 @@ "untar": { "branch": "master", "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", - "installed_by": ["modules"] + "installed_by": ["modules"], + "patch": "modules/nf-core/untar/untar.diff" } } }, diff --git a/modules/nf-core/untar/main.nf b/modules/nf-core/untar/main.nf index 9bd8f554..c651bdad 100644 --- a/modules/nf-core/untar/main.nf +++ b/modules/nf-core/untar/main.nf @@ -4,8 +4,8 @@ process UNTAR { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : - 'nf-core/ubuntu:22.04' }" + 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : + 'nf-core/ubuntu:20.04' }" input: tuple val(meta), path(archive) diff --git a/modules/nf-core/untar/untar.diff b/modules/nf-core/untar/untar.diff new file mode 100644 index 00000000..457dd66d --- /dev/null +++ b/modules/nf-core/untar/untar.diff @@ -0,0 +1,16 @@ +Changes in module 'nf-core/untar' +--- modules/nf-core/untar/main.nf ++++ modules/nf-core/untar/main.nf +@@ -4,8 +4,8 @@ + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? +- 'https://depot.galaxyproject.org/singularity/ubuntu:22.04' : +- 'nf-core/ubuntu:22.04' }" ++ 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : ++ 'nf-core/ubuntu:20.04' }" + + input: + tuple val(meta), path(archive) + +************************************************************ From d3bf4c0eede344a405fdeb8b11a93290fcddccf7 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 19 Jul 2024 13:15:17 +0200 Subject: [PATCH 283/341] Commit something to trigger CI tests --- CHANGELOG.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index cdf579fc..c1ed2916 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -60,7 +60,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Deprecated` - [#384](https://github.com/nf-core/funcscan/pull/384) Deprecated AMPcombi and exchanged it with full suite of AMPcombi2 submodules. (by @darcy220606) -- [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. Bioawk is replaced with seqkit (by @jfy133, @darcy220606) +- [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. Bioawk is replaced with seqkit. (by @jfy133, @darcy220606) ## v1.1.6 - [2024-07-08] @@ -96,7 +96,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` - [#306](https://github.com/nf-core/funcscan/pull/306) Added new parameter `annotation_prokka_retaincontigheaders` to allow prokka to retain the original contig headers/locus tag. (by @darcy220606) -- [#307](https://github.com/nf-core/funcscan/pull/307) Fixed stability of deepARG tests by using Zenodo copy of database (❤️ to Gustavo Arango and Liqing Zhang for uploading, fix by @jfy133) +- [#307](https://github.com/nf-core/funcscan/pull/307) Fixed stability of deepARG tests by using Zenodo copy of database. (❤️ to Gustavo Arango and Liqing Zhang for uploading, fix by @jfy133) - [#310](https://github.com/nf-core/funcscan/pull/310) Fixed error when supplying uncompressed input; added "fas" file extension for FASTA files. (by @tavareshugo) - [#311](https://github.com/nf-core/funcscan/pull/311) Merged pipeline template of nf-core/tools version 2.10. (by @jasmezz) From aac5515f5edddcc0f1aadc1b0f1523b1a0663e25 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 19 Jul 2024 15:47:55 +0200 Subject: [PATCH 284/341] Release version bump --- CHANGELOG.md | 2 +- assets/multiqc_config.yml | 4 ++-- nextflow.config | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 688580e2..0bc0d03b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.0.0dev - [date] +## v2.0.0 - [2024-07] ### `Added` diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 45ddd48c..5471c44d 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/funcscan + This report has been generated by the nf-core/funcscan analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-funcscan-methods-description": order: -1000 diff --git a/nextflow.config b/nextflow.config index 8b3ea7bd..7cf6dab8 100644 --- a/nextflow.config +++ b/nextflow.config @@ -443,7 +443,7 @@ manifest { description = """Pipeline for screening for functional components of assembled contigs""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '1.2.0dev' + version = '2.0.0' doi = '10.5281/zenodo.7643099' } From 32b93a68f35fbec00f7fedd2ae818b484f8293e4 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Sat, 20 Jul 2024 22:27:49 +0530 Subject: [PATCH 285/341] DOC add argnorm citation --- CHANGELOG.md | 2 +- CITATIONS.md | 4 ++++ subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 2 ++ 3 files changed, 7 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 55654b18..137868d1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,7 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#381](https://github.com/nf-core/funcscan/pull/381) Added support for supplying pre-annotated sequences to the pipeline. (by @jfy133, @jasmezz) - [#382](https://github.com/nf-core/funcscan/pull/382) Optimised BGC screening run time and prevent crashes due to too-short contigs by adding contig length filtering for BGC workflow only. (by @jfy133, @darcy220606) - [#366](https://github.com/nf-core/funcscan/pull/366) Added nf-test on pipeline level. (by @jfy133, @Darcy220606, @jasmezz) -- [#401](https://github.com/nf-core/funcscan/pull/401) Added argNorm to ARG subworkflow. (by @Vedanth-Ramji) +- [#405](https://github.com/nf-core/funcscan/pull/405) Added argNorm to ARG subworkflow. (by @Vedanth-Ramji) ### `Fixed` diff --git a/CITATIONS.md b/CITATIONS.md index f0e97006..af3df292 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -29,6 +29,10 @@ - [AntiSMASH](https://doi.org/10.1093/nar/gkab335) > Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. [DOI: 10.1093/nar/gkab335](https://doi.org/10.1093/nar/gkab335) + +- [argNorm](https://github.com/BigDataBiology/argNorm) + + > Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho (2024). [DOI:10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) - [Bakta](https://doi.org/10.1099/mgen.0.000685) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index aafe7e86..4348ee32 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -229,6 +229,7 @@ def toolCitationText() { !params.arg_skip_amrfinderplus ? "AMRfinderplus (Feldgarden et al. 2021)," : "", !params.arg_skip_deeparg ? "deepARG (Arango-Argoty 2018)," : "", !params.arg_skip_abricate ? "ABRicate (Seemann 2020)," : "", + !params.arg_skip_argnorm ? ". The outputs from ARG screening tools were normalized to the antibiotic resistance ontology using argNorm (S. U. Perovic et al. 2024)," : "", ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023)." ].join(' ').trim().replaceAll(", +\\.", ".") @@ -280,6 +281,7 @@ def toolBibliographyText() { !params.arg_skip_amrfinderplus ? "
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • " : "", !params.arg_skip_deeparg ? "
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z" : "", !params.arg_skip_abricate ? "
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • " : "", + !params.arg_skip_argnorm ? "
  • Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho. (2024). argNorm. Github .
    • " : "", "
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • " ].join(' ').trim().replaceAll(", +\\.", ".") From 24cb4481e225d059764160472631cd3739ff8df5 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Sat, 20 Jul 2024 17:08:55 +0000 Subject: [PATCH 286/341] [automated] Fix linting with Prettier --- CITATIONS.md | 2 +- nextflow_schema.json | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index af3df292..d475550a 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -29,7 +29,7 @@ - [AntiSMASH](https://doi.org/10.1093/nar/gkab335) > Blin, K., Shaw, S., Kloosterman, A. M., Charlop-Powers, Z., van Wezel, G. P., Medema, M. H., & Weber, T. (2021). antiSMASH 6.0: improving cluster detection and comparison capabilities. Nucleic acids research, 49(W1), W29–W35. [DOI: 10.1093/nar/gkab335](https://doi.org/10.1093/nar/gkab335) - + - [argNorm](https://github.com/BigDataBiology/argNorm) > Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho (2024). [DOI:10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) diff --git a/nextflow_schema.json b/nextflow_schema.json index f42f37cd..720feba3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1086,7 +1086,7 @@ }, "fa_icon": "fas fa-bacteria", "help_text": "" - }, + }, "arg_argnorm": { "title": "ARG: argNorm", "type": "object", From 4bc6692fa769e8f878f4b0f40f0f66dbc7287318 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Sat, 20 Jul 2024 22:43:48 +0530 Subject: [PATCH 287/341] remove unnecessary whitespaces --- nextflow.config | 2 +- subworkflows/local/arg.nf | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/nextflow.config b/nextflow.config index 315ae78a..e55fc3ee 100644 --- a/nextflow.config +++ b/nextflow.config @@ -187,7 +187,7 @@ params { arg_abricate_mincov = 80 arg_hamronization_summarizeformat = 'tsv' - + arg_skip_argnorm = false // BGC options diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 2842d644..e4d9b5e5 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -172,8 +172,8 @@ workflow ARG { ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.tsv ) - if ((params.arg_abricate_db_id == 'ncbi' || - params.arg_abricate_db_id == 'resfinder' || + if ((params.arg_abricate_db_id == 'ncbi' || + params.arg_abricate_db_id == 'resfinder' || params.arg_abricate_db_id == 'argannot' || params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm) { ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter{meta, file -> !file.isEmpty()} From 8504e01fab3870feb85a100e14228556e6992c36 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Sun, 21 Jul 2024 12:03:47 +0530 Subject: [PATCH 288/341] Update snapshot for test_preannotated --- tests/test_preannotated.nf.test.snap | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 284a38e7..34d7ea7d 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -1,13 +1,13 @@ { "hamronization_summarize": { "content": [ - "hamronization_combined_report.tsv:md5,d86ae2e8d42ed6090234b8f5aa7c6a18" + "hamronization_combined_report.tsv:md5,73319083b96e31632253fe9a5c4c1436" ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.891751" + "timestamp": "2024-07-21T00:10:18.532355081" }, "deeparg": { "content": [ @@ -92,9 +92,9 @@ "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", "sample_2.macrel.smorfs.faa.gz:md5,e055dd2a9e44f3dcaa8af7198600349c", "sample_3.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", - "sample_1.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", - "sample_2.macrel.all_orfs.faa.gz:md5,e75e434a30922d80169d0666fd07e446", - "sample_3.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", + "sample_1.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", + "sample_2.macrel.all_orfs.faa.gz:md5,1545ad5aca0fef9c85d8002131cbabef", + "sample_3.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", "sample_1.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", "sample_2.macrel.prediction.gz:md5,06f7ce99cfe6f364d38743aae094402a", "sample_3.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", @@ -107,9 +107,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.606679" + "timestamp": "2024-07-21T00:10:18.372591929" }, "abricate": { "content": [ From 2d73a412f4afddce68f47d9d57d6cbd4e88bcf74 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 23 Jul 2024 13:24:16 +0530 Subject: [PATCH 289/341] Update base.config to mention requirements correctly for argNorm and update docs to mention argNorm is only available to certain tools --- conf/base.config | 12 +++++++++++- docs/output.md | 10 +++++++--- tests/test_preannotated.nf.test.snap | 6 +++--- 3 files changed, 21 insertions(+), 7 deletions(-) diff --git a/conf/base.config b/conf/base.config index e0fae3ca..147f0b75 100644 --- a/conf/base.config +++ b/conf/base.config @@ -204,7 +204,17 @@ process { cpus = 1 } - withName: ARGNORM { + withName: ARGNORM_DEEPARG { + memory = { check_max( 4.GB * task.attempt, 'memory' ) } + cpus = 1 + } + + withName: ARGNORM_ABRICATE { + memory = { check_max( 4.GB * task.attempt, 'memory' ) } + cpus = 1 + } + + withName: ARGNORM_AMRFINDERPLUS { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 } diff --git a/docs/output.md b/docs/output.md index 284ccf85..5925bc83 100644 --- a/docs/output.md +++ b/docs/output.md @@ -4,7 +4,7 @@ The output of nf-core/funcscan provides reports for each of the functional groups: -- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization) and normalized to ARO by [argNorm](https://github.com/BigDataBiology/argNorm)) +- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization) and ABRicate/AMRFinderPlus/DeepARG are normalized to ARO by [argNorm](https://github.com/BigDataBiology/argNorm)) - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) @@ -81,7 +81,7 @@ Antimicrobial Resistance Genes (ARGs): - [DeepARG](#deeparg) – antimicrobial resistance gene detection, using a deep learning model. - [fARGene](#fargene) – antimicrobial resistance gene detection, using Hidden Markov Models. - [RGI](#rgi) – antimicrobial resistance gene detection, based on alignment to the CARD database. -- [argNorm](#argNorm) - Normalize ARG annotations to the ARO +- [argNorm](#argNorm) - Normalize ARG annotations from [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg) to the ARO Antimicrobial Peptides (AMPs): @@ -276,7 +276,9 @@ Output Summaries: ### ARG detection tools -[ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg), [fARGene](#fargene), [RGI](#rgi), [argNorm](#argnorm) +[ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg), [fARGene](#fargene), [RGI](#rgi). + +Post processing, normalization and drug categorization with [argNorm](#argnorm) for [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg). #### ABRicate @@ -380,6 +382,8 @@ Output Summaries: [argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology (ARO) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing drug categorization of the drugs that antibiotic resistance genes confer resistance to. +argNorm in funcscan is available for [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg) + argNorm takes the output of the [hAMRonization](#hamronization) tool and normalizes ARGs in the hAMRonization output to the ARO. ### BGC detection tools diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 34d7ea7d..f467e754 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -92,9 +92,9 @@ "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", "sample_2.macrel.smorfs.faa.gz:md5,e055dd2a9e44f3dcaa8af7198600349c", "sample_3.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", - "sample_1.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", - "sample_2.macrel.all_orfs.faa.gz:md5,1545ad5aca0fef9c85d8002131cbabef", - "sample_3.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", + "sample_1.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", + "sample_2.macrel.all_orfs.faa.gz:md5,e75e434a30922d80169d0666fd07e446", + "sample_3.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", "sample_1.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", "sample_2.macrel.prediction.gz:md5,06f7ce99cfe6f364d38743aae094402a", "sample_3.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", From f2e4f58d502f34248d799e445950e0cb44f3caa5 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 23 Jul 2024 13:25:55 +0530 Subject: [PATCH 290/341] remove unnecessary whitespaces --- conf/base.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/conf/base.config b/conf/base.config index 147f0b75..a928e380 100644 --- a/conf/base.config +++ b/conf/base.config @@ -208,12 +208,12 @@ process { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 } - + withName: ARGNORM_ABRICATE { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 } - + withName: ARGNORM_AMRFINDERPLUS { memory = { check_max( 4.GB * task.attempt, 'memory' ) } cpus = 1 From 7bc0d8763131fdebe12a1c0a83c4c5cc8aa8917f Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 23 Jul 2024 13:45:25 +0200 Subject: [PATCH 291/341] Fix input channel in funcscan.nf --- CHANGELOG.md | 1 + workflows/funcscan.nf | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 688580e2..d95d7df5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -35,6 +35,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) +- [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) ### `Dependencies` diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 636f232b..51fe138d 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -122,7 +122,7 @@ workflow FUNCSCAN { */ // Some tools require annotated FASTAs - if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( params.amp_run_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening ) ) { + if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening ) || ( params.run_bgc_screening ) ) { ANNOTATION( ch_input_for_annotation ) ch_versions = ch_versions.mix( ANNOTATION.out.versions ) @@ -131,7 +131,7 @@ workflow FUNCSCAN { .join( ANNOTATION.out.gbk ) } else { - ch_new_annotation = Channel.empty() + ch_new_annotation = ch_intermediate_input.fastas } // Mix back the preannotated samples with the newly annotated ones From 41d51cd5f2876da85ad386d99e1a7a9a2be976de Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 23 Jul 2024 17:41:02 +0530 Subject: [PATCH 292/341] fix spacing and argnorm documentation --- docs/output.md | 56 ++++++++++++++++++--------------------- subworkflows/local/arg.nf | 16 +++++------ 2 files changed, 34 insertions(+), 38 deletions(-) diff --git a/docs/output.md b/docs/output.md index 5925bc83..80a9a0cd 100644 --- a/docs/output.md +++ b/docs/output.md @@ -4,7 +4,7 @@ The output of nf-core/funcscan provides reports for each of the functional groups: -- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization) and ABRicate/AMRFinderPlus/DeepARG are normalized to ARO by [argNorm](https://github.com/BigDataBiology/argNorm)) +- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization) and ABRicate/AMRFinderPlus/DeepARG are normalised to ARO by [argNorm](https://github.com/BigDataBiology/argNorm)) - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) @@ -81,7 +81,6 @@ Antimicrobial Resistance Genes (ARGs): - [DeepARG](#deeparg) – antimicrobial resistance gene detection, using a deep learning model. - [fARGene](#fargene) – antimicrobial resistance gene detection, using Hidden Markov Models. - [RGI](#rgi) – antimicrobial resistance gene detection, based on alignment to the CARD database. -- [argNorm](#argNorm) - Normalize ARG annotations from [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg) to the ARO Antimicrobial Peptides (AMPs): @@ -101,6 +100,7 @@ Output Summaries: - [AMPcombi](#ampcombi) – summary report of antimicrobial peptide gene output from various detection tools. - [hAMRonization](#hamronization) – summary of antimicrobial resistance gene output from various detection tools. +- [argNorm](#argNorm) - Normalize ARG annotations from [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), and [DeepARG](#deeparg) to the ARO - [comBGC](#combgc) – summary of biosynthetic gene cluster output from various detection tools. - [MultiQC](#multiqc) – report of all software and versions used in the pipeline. - [Pipeline information](#pipeline-information) – report metrics generated during the workflow execution. @@ -278,8 +278,6 @@ Output Summaries: [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg), [fARGene](#fargene), [RGI](#rgi). -Post processing, normalization and drug categorization with [argNorm](#argnorm) for [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg). - #### ABRicate
    @@ -361,31 +359,6 @@ Post processing, normalization and drug categorization with [argNorm](#argnorm) [RGI](https://github.com/arpcard/rgi) (**R**esistance **G**ene **I**dentifier) predicts resistome(s) from protein or nucleotide data based on homology and SNP models. It uses reference data from the Comprehensive Antibiotic Resistance Database (CARD). -#### argNorm - -
    -Output files - -- `normalized/` - - `*.{tsv}`: search results in tabular format -
    -
    - ARG summary table headers - -| Table column | Description | -| ---------------------------- | -------------------------------------------------------------------------------- | -| `ARO` | ARO accessions of ARG | -| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | -| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong | - -
    - -[argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology (ARO) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing drug categorization of the drugs that antibiotic resistance genes confer resistance to. - -argNorm in funcscan is available for [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), [DeepARG](#deeparg) - -argNorm takes the output of the [hAMRonization](#hamronization) tool and normalizes ARGs in the hAMRonization output to the ARO. - ### BGC detection tools [antiSMASH](#antismash), [deepBGC](#deepbgc), [GECCO](#gecco), [hmmsearch](#hmmsearch). @@ -470,7 +443,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation ### Summary tools -[AMPcombi](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information) +[AMPcombi](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm) #### AMPcombi @@ -595,6 +568,29 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation [hAMRonization](https://github.com/pha4ge/hAMRonization) summarizes the outputs of the **antimicrobial resistance gene** detection tools (ABRicate, AMRFinderPlus, DeepARG, fARGene, RGI) into a single unified tabular format. It supports a variety of summary options including an interactive summary. +#### argNorm + +
    +Output files + +- `normalized/` + - `*.{tsv}`: search results in tabular format +
    +
    + ARG summary table headers + +| Table column | Description | +| ---------------------------- | -------------------------------------------------------------------------------- | +| `ARO` | ARO accessions of ARG | +| `confers_resistance_to` | ARO accessions of drugs to which ARGs confer resistance to | +| `resistance_to_drug_classes` | ARO accessions of drugs classes to which drugs in `confers_resistance_to` belong | + +
    + +[argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology (ARO) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing categorization of the drugs that antibiotic resistance genes confer resistance to. + +argNorm takes the outputs of the [hAMRonization](#hamronization) tool of [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), and [DeepARG](#deeparg) and normalizes ARGs in the hAMRonization output to the ARO. + #### comBGC
    diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index e4d9b5e5..85f09fdf 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -57,9 +57,9 @@ workflow ARG { ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_AMRFINDERPLUS.out.tsv ) if ( !params.arg_skip_argnorm ) { - ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{meta, file -> !file.isEmpty()} + ch_input_to_argnorm_amrfinderplus = HAMRONIZATION_AMRFINDERPLUS.out.tsv.filter{ meta, file -> !file.isEmpty() } ARGNORM_AMRFINDERPLUS ( ch_input_to_argnorm_amrfinderplus, 'amrfinderplus', 'ncbi' ) - ch_versions = ch_versions.mix(ARGNORM_AMRFINDERPLUS.out.versions) + ch_versions = ch_versions.mix( ARGNORM_AMRFINDERPLUS.out.versions ) } } @@ -156,9 +156,9 @@ workflow ARG { ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) if ( !params.arg_skip_argnorm ) { - ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter{meta, file -> !file.isEmpty()} + ch_input_to_argnorm_deeparg = HAMRONIZATION_DEEPARG.out.tsv.filter{ meta, file -> !file.isEmpty() } ARGNORM_DEEPARG ( ch_input_to_argnorm_deeparg, 'deeparg', 'deeparg' ) - ch_versions = ch_versions.mix(ARGNORM_DEEPARG.out.versions) + ch_versions = ch_versions.mix( ARGNORM_DEEPARG.out.versions ) } } @@ -172,13 +172,13 @@ workflow ARG { ch_versions = ch_versions.mix( HAMRONIZATION_ABRICATE.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_ABRICATE.out.tsv ) - if ((params.arg_abricate_db_id == 'ncbi' || + if ( ( params.arg_abricate_db_id == 'ncbi' || params.arg_abricate_db_id == 'resfinder' || params.arg_abricate_db_id == 'argannot' || - params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm) { - ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter{meta, file -> !file.isEmpty()} + params.arg_abricate_db_id == 'megares') && !params.arg_skip_argnorm ) { + ch_input_to_argnorm_abricate = HAMRONIZATION_ABRICATE.out.tsv.filter{ meta, file -> !file.isEmpty() } ARGNORM_ABRICATE ( ch_input_to_argnorm_abricate, 'abricate', params.arg_abricate_db_id ) - ch_versions = ch_versions.mix(ARGNORM_ABRICATE.out.versions) + ch_versions = ch_versions.mix( ARGNORM_ABRICATE.out.versions ) } } From e671c3f43b3ca7c6a8f690b9a45e236ee09c7af2 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Tue, 23 Jul 2024 18:58:09 +0530 Subject: [PATCH 293/341] Fix argNorm citation --- CITATIONS.md | 2 +- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index d475550a..d122ab36 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -32,7 +32,7 @@ - [argNorm](https://github.com/BigDataBiology/argNorm) - > Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho (2024). [DOI:10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) + > Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho (2024). BigDataBiology/argNorm: Version 0.5.0 (v0.5.0). GitHub. https://github.com/BigDataBiology/argNorm. Zenodo. [DOI:10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) - [Bakta](https://doi.org/10.1099/mgen.0.000685) diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 4348ee32..0f47b5eb 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -229,7 +229,7 @@ def toolCitationText() { !params.arg_skip_amrfinderplus ? "AMRfinderplus (Feldgarden et al. 2021)," : "", !params.arg_skip_deeparg ? "deepARG (Arango-Argoty 2018)," : "", !params.arg_skip_abricate ? "ABRicate (Seemann 2020)," : "", - !params.arg_skip_argnorm ? ". The outputs from ARG screening tools were normalized to the antibiotic resistance ontology using argNorm (S. U. Perovic et al. 2024)," : "", + !params.arg_skip_argnorm ? ". The outputs from ARG screening tools were normalized to the antibiotic resistance ontology using argNorm (Perovic et al. 2024)," : "", ". The output from the antimicrobial resistance gene screening tools were standardised and summarised with hAMRonization (Maguire et al. 2023)." ].join(' ').trim().replaceAll(", +\\.", ".") @@ -281,7 +281,7 @@ def toolBibliographyText() { !params.arg_skip_amrfinderplus ? "
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • " : "", !params.arg_skip_deeparg ? "
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z" : "", !params.arg_skip_abricate ? "
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • " : "", - !params.arg_skip_argnorm ? "
  • Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho. (2024). argNorm. Github .
    • " : "", + !params.arg_skip_argnorm ? "
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. Github . DOI:.
    • " : "", "
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • " ].join(' ').trim().replaceAll(", +\\.", ".") From 583875d5e852820b6439d54adeb2f9c0e7fef593 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 23 Jul 2024 16:49:55 +0200 Subject: [PATCH 294/341] Update test snapshot (others incoming later) --- tests/test.nf.test | 4 +-- tests/test.nf.test.snap | 60 ++++++++++++++++++++--------------------- 2 files changed, 32 insertions(+), 32 deletions(-) diff --git a/tests/test.nf.test b/tests/test.nf.test index df4125f7..c3db6a93 100644 --- a/tests/test.nf.test +++ b/tests/test.nf.test @@ -96,13 +96,13 @@ nextflow_pipeline { path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") - ).match("fargene") + ).match("fargene") }, { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, // hAMRonization - { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") } ) } } diff --git a/tests/test.nf.test.snap b/tests/test.nf.test.snap index 9762baf5..b8784d4e 100644 --- a/tests/test.nf.test.snap +++ b/tests/test.nf.test.snap @@ -4,10 +4,10 @@ "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.641163055" + "timestamp": "2024-07-23T15:33:45.641163055" }, "abricate": { "content": [ @@ -15,10 +15,10 @@ "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.590739146" + "timestamp": "2024-07-23T15:33:45.590739146" }, "fargene": { "content": [ @@ -28,10 +28,10 @@ "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.625398198" + "timestamp": "2024-07-23T15:33:45.625398198" }, "rgi": { "content": [ @@ -39,10 +39,10 @@ "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.614473482" + "timestamp": "2024-07-23T15:33:45.614473482" }, "deeparg_tsv_ARG": { "content": [ @@ -52,10 +52,10 @@ "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.575881231" + "timestamp": "2024-07-23T15:33:45.575881231" }, "ampir": { "content": [ @@ -65,10 +65,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.512274661" + "timestamp": "2024-07-23T15:33:45.512274661" }, "ampcombi_logfiles": { "content": [ @@ -77,10 +77,10 @@ "Ampcombi_parse_tables.log:md5,cb5dc95f6b64edc2f0eb56bb541660d5" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.560675596" + "timestamp": "2024-07-23T15:33:45.560675596" }, "amplify": { "content": [ @@ -88,10 +88,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.522977776" + "timestamp": "2024-07-23T15:33:45.522977776" }, "macrel": { "content": [ @@ -107,10 +107,10 @@ "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.525854315" + "timestamp": "2024-07-23T15:33:45.525854315" }, "amrfinderplus": { "content": [ @@ -118,9 +118,9 @@ "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:01:38.603392278" + "timestamp": "2024-07-23T15:33:45.603392278" } } \ No newline at end of file From f6545ac794083ec3e8dc1935e8aa86bfea64a4e8 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 23 Jul 2024 23:25:01 +0200 Subject: [PATCH 295/341] Fix full_test assertions [skip ci] --- tests/test_full.nf.test | 114 ++++++++++++++++++++-------------------- 1 file changed, 57 insertions(+), 57 deletions(-) diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 01e34007..6cb1439e 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -253,69 +253,69 @@ nextflow_pipeline { // argNorm { assert snapshot ( - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664501.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664503.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664504.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664505.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664506.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664507.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664508.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664509.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664510.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664511.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664515.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664516.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664517.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664518.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664520.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664521.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664523.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664524.normalized.tsv"), - path("$outputDir/arg/hamronization/deeparg/argnorm/ERZ1664528.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664501.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664503.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664504.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664505.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664506.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664507.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664508.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664509.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664510.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664511.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664515.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664516.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664517.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664518.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664520.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664521.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664523.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664524.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664528.normalized.tsv"), ).match("argnorm_deeparg") }, { assert snapshot ( - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664501.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664503.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664504.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664505.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664506.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664507.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664508.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664509.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664510.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664511.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664515.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664516.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664517.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664518.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664520.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664521.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664523.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664524.normalized.tsv"), - path("$outputDir/arg/hamronization/abricate/argnorm/ERZ1664528.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664501.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664503.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664504.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664505.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664506.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664507.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664508.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664509.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664510.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664511.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664515.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664516.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664517.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664518.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664520.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664521.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664523.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664524.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/ERZ1664528.normalized.tsv"), ).match("argnorm_abricate") }, { assert snapshot ( - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664501.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664503.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664504.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664505.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664506.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664507.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664508.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664509.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664510.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664511.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664515.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664516.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664517.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664518.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664520.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664521.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664523.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664524.normalized.tsv"), - path("$outputDir/arg/hamronization/amrfinderplus/argnorm/ERZ1664528.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664501.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664503.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664504.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664505.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664506.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664507.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664508.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664509.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664510.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664511.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664515.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664516.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664517.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664518.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664520.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664521.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664523.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664524.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/ERZ1664528.normalized.tsv"), ).match("argnorm_amrfinderplus") }, // BGC workflow From 7b6ee271b0f99e5eabdc75fea5069dc55277bb15 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jul 2024 09:17:34 +0200 Subject: [PATCH 296/341] Full_test snapshot [skip ci] --- tests/test_full.nf.test.snap | 402 +++++++++++++++++++++-------------- 1 file changed, 243 insertions(+), 159 deletions(-) diff --git a/tests/test_full.nf.test.snap b/tests/test_full.nf.test.snap index d0f96abc..5e2899cb 100644 --- a/tests/test_full.nf.test.snap +++ b/tests/test_full.nf.test.snap @@ -1,147 +1,63 @@ { "hamronization_summarize": { "content": [ - "hamronization_combined_report.tsv:md5,5a75323ff27acde627a2c3b6a8dc1539" + "hamronization_combined_report.tsv:md5,82a55c4e9699bb7fb97d672742389813" ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.1" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-12T08:17:19.099809903" - }, - "abricate": { - "content": [ - "ERZ1664501.txt:md5,1ace32d2d44194d635db31daa89a6fae", - "ERZ1664503.txt:md5,da890e2cef1b1a34ec035f6198f0a60b", - "ERZ1664504.txt:md5,3db1864a6efe5321379e89dcee34d505", - "ERZ1664505.txt:md5,317354f6091bad44ab5852399d48eb4a", - "ERZ1664506.txt:md5,8fcc568d6a15d1c3ac889169ce884093", - "ERZ1664507.txt:md5,0be8f76b35aca900f8f7fa6d2e7fc1f9", - "ERZ1664508.txt:md5,357da5e192d9a17b501446e181f41942", - "ERZ1664509.txt:md5,c14f4aef2c96e8c4f6688af35fe07a2c", - "ERZ1664510.txt:md5,0d88060e28b267a308271a2a2af38b12", - "ERZ1664511.txt:md5,46adf11d5d3952e3709ba05ec76b5e8a", - "ERZ1664515.txt:md5,4b7a0db47ac6e9baf723e6b2ef31bfc4", - "ERZ1664516.txt:md5,1ccfd94077fe329f7b30351aa846b327", - "ERZ1664517.txt:md5,8137ab84373a5300c9626a9459a2c935", - "ERZ1664518.txt:md5,db514f4bef8de0d4799f478e1807adc6", - "ERZ1664520.txt:md5,a3afa2368c941cdb0c4abd8efa855f0e", - "ERZ1664521.txt:md5,2849a78188c4793d4608ba1775da1d58", - "ERZ1664523.txt:md5,507e1710e7220965010ad8375b4c434a", - "ERZ1664524.txt:md5,b7d380fe3fbcb0fe2ac23823cb6b35e8", - "ERZ1664528.txt:md5,64aff1aaaab8b3d009edd40527446c08" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-02T20:18:29.527514564" - }, - "fargene": { - "content": [ - "results_summary.txt:md5,3061d75086b3d25605eda0ea05e1c927", - "results_summary.txt:md5,ea00de6524c521e06583ee13ffbcf338", - "results_summary.txt:md5,c5a6205a249cb6112b6235bbab51c60d", - "results_summary.txt:md5,c5a6205a249cb6112b6235bbab51c60d", - "results_summary.txt:md5,cc647b7810c7335edb6aa939f9f0fbde", - "results_summary.txt:md5,fa58a7f510100be20ce22fe3f6b036e3", - "results_summary.txt:md5,33b51ce0c8ba7c65bdb8bfe1480d85cb", - "results_summary.txt:md5,fa58a7f510100be20ce22fe3f6b036e3", - "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", - "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", - "results_summary.txt:md5,657d012f697a1a9e3ce7f8a0f675aed0", - "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", - "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", - "results_summary.txt:md5,c5a6205a249cb6112b6235bbab51c60d", - "results_summary.txt:md5,33b51ce0c8ba7c65bdb8bfe1480d85cb", - "results_summary.txt:md5,54ba6a1a657fea6b78abac50820c2c24", - "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", - "results_summary.txt:md5,f3f36761cda3fbb23e0250f9b0b6657a", - "results_summary.txt:md5,cc647b7810c7335edb6aa939f9f0fbde" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-02T20:18:41.345458618" - }, - "rgi": { - "content": [ - "ERZ1664501.txt:md5,631580295a01dfa9942a84ec6daddb7e", - "ERZ1664503.txt:md5,19b414d2f84d99e7da99558f13ddc3e5", - "ERZ1664504.txt:md5,35cfd6af482966669d98a65b56331a3d", - "ERZ1664505.txt:md5,d9f983090909140617bc784635220c4b", - "ERZ1664506.txt:md5,7a52f37f5672b06b05741ee058391f8f", - "ERZ1664507.txt:md5,721b11a0d9a16cbcbfd9004478b00600", - "ERZ1664508.txt:md5,b216d24eb67e17b00176fd0e9fddee2d", - "ERZ1664509.txt:md5,a83a12f5eee2817adde168ceea2918c5", - "ERZ1664510.txt:md5,648ff158c4eb26a5ea32d784f035919e", - "ERZ1664511.txt:md5,9bae24f90a3ec78bf949a98fdf22a497", - "ERZ1664515.txt:md5,2d0d0b2f048fa6c28840b1b6a2c9454d", - "ERZ1664516.txt:md5,eb69d148d8dad471c8d9a36dd915f4a4", - "ERZ1664517.txt:md5,79b0f80950eb5f0f51542b394a77a173", - "ERZ1664518.txt:md5,887de51b7632b0c635b0fe6deda75266", - "ERZ1664520.txt:md5,3caf2e1b0afcbfb73522bfa1cee1d06e", - "ERZ1664521.txt:md5,19334a653a98bbced73f1f2ec92e4eb8", - "ERZ1664523.txt:md5,0e47ce5c41d4d0d39d270a18ce62773a", - "ERZ1664524.txt:md5,8ca49d7dee9c7de25910de130de93859", - "ERZ1664528.txt:md5,6a10752196f2f33bcee972d15d669803" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-02T20:18:37.337052941" + "timestamp": "2024-07-24T00:54:38.23213575" }, "deeparg": { "content": [ - "ERZ1664501.mapping.ARG:md5,a4641ca28291c73f4ce664af575a4811", - "ERZ1664503.mapping.ARG:md5,c217c176a55170cf7f342dd6b082bec6", + "ERZ1664501.mapping.ARG:md5,d120b17e12f348a3e06c6b3131a98c1c", + "ERZ1664503.mapping.ARG:md5,53dd07b47ce011bd22df3a76c837ffbd", "ERZ1664504.mapping.ARG:md5,2f2a6297dc8752766f65f2b3e966158d", - "ERZ1664505.mapping.ARG:md5,be741b562796026b46f649c8fbe6e73d", - "ERZ1664506.mapping.ARG:md5,17122078c5b1821ea9d841eb1775e987", + "ERZ1664505.mapping.ARG:md5,aa42314a4749dea3d36bbabce8bd7e5a", + "ERZ1664506.mapping.ARG:md5,1871484c933ae1d5235fa36d59b2d328", "ERZ1664507.mapping.ARG:md5,6dbd85abafa0f892c4b557eb8f93b788", - "ERZ1664508.mapping.ARG:md5,9a824269207740c926eb7d1ade69cd89", - "ERZ1664509.mapping.ARG:md5,fa8ffd39d8405bd167bb1676b5a29db7", + "ERZ1664508.mapping.ARG:md5,54342268135802d8a68614141ea4d4f7", + "ERZ1664509.mapping.ARG:md5,ec6ebc4e4f84dc7373f51df63536a7a5", "ERZ1664510.mapping.ARG:md5,16f2e41c2378645dbbdf9867f9000acf", - "ERZ1664511.mapping.ARG:md5,7f2bd09ed161162a82c3c10c06bf1ee8", + "ERZ1664511.mapping.ARG:md5,b489dbfc72ca7ee37aecbb079d8c9241", "ERZ1664515.mapping.ARG:md5,a4bb295a414b9a26c4e2d032bb25624f", "ERZ1664516.mapping.ARG:md5,e3ec14da3e206782e1151593d801015d", "ERZ1664517.mapping.ARG:md5,9f22fec9df39231f0a52865ca9245451", "ERZ1664518.mapping.ARG:md5,821fd592c54795e2666277e3a2c84169", - 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"timestamp": "2024-07-12T08:17:17.980360618" + "timestamp": "2024-07-24T00:54:31.62460906" }, "amrfinderplus": { "content": [ @@ -275,8 +359,8 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-02T20:18:33.421040838" + "timestamp": "2024-07-24T00:54:28.386682111" } } \ No newline at end of file From b26255176aebf9b7306bb28412ae18343527efa0 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 24 Jul 2024 12:29:06 +0200 Subject: [PATCH 297/341] Apply suggestions from code review Final typo fixes --- docs/output.md | 2 +- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/output.md b/docs/output.md index 80a9a0cd..6162698b 100644 --- a/docs/output.md +++ b/docs/output.md @@ -443,7 +443,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation ### Summary tools -[AMPcombi](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm) +[AMPcombi](#ampcombi), [hAMRonization](#hamronization), [comBGC](#combgc), [MultiQC](#multiqc), [pipeline information](#pipeline-information), [argNorm](#argnorm). #### AMPcombi diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index 0f47b5eb..b056b626 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -281,7 +281,7 @@ def toolBibliographyText() { !params.arg_skip_amrfinderplus ? "
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • " : "", !params.arg_skip_deeparg ? "
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z" : "", !params.arg_skip_abricate ? "
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • " : "", - !params.arg_skip_argnorm ? "
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. Github . DOI:.
    • " : "", + !params.arg_skip_argnorm ? "
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. Github . DOI:.
    • " : "", "
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • " ].join(' ').trim().replaceAll(", +\\.", ".") From 91381ceb22c982830c528effa516fc5c1771f0a7 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jul 2024 13:02:12 +0200 Subject: [PATCH 298/341] Updating nf-test files + snapshots (non-taxonomy) --- tests/test_bakta.nf.test | 2 +- tests/test_bakta.nf.test.snap | 40 +++++----- tests/test_bgc_bakta.nf.test.snap | 18 ++--- tests/test_bgc_prokka.nf.test.snap | 20 ++--- tests/test_bgc_pyrodigal.nf.test.snap | 18 ++--- tests/test_preannotated.nf.test | 28 +++---- tests/test_preannotated.nf.test.snap | 94 ++++++------------------ tests/test_preannotated_bgc.nf.test.snap | 18 ++--- tests/test_prokka.nf.test.snap | 60 +++++++-------- 9 files changed, 123 insertions(+), 175 deletions(-) diff --git a/tests/test_bakta.nf.test b/tests/test_bakta.nf.test index 36ca12be..b1913b04 100644 --- a/tests/test_bakta.nf.test +++ b/tests/test_bakta.nf.test @@ -96,7 +96,7 @@ nextflow_pipeline { path("$outputDir/arg/fargene/sample_2/class_a/results_summary.txt"), path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt") - ).match("fargene") + ).match("fargene") }, { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, diff --git a/tests/test_bakta.nf.test.snap b/tests/test_bakta.nf.test.snap index 0c167dde..ff73f307 100644 --- a/tests/test_bakta.nf.test.snap +++ b/tests/test_bakta.nf.test.snap @@ -5,9 +5,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.320498194" + "timestamp": "2024-07-23T16:51:37.320498194" }, "abricate": { "content": [ @@ -16,9 +16,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.261118633" + "timestamp": "2024-07-23T16:51:37.261118633" }, "fargene": { "content": [ @@ -29,9 +29,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.30812705" + "timestamp": "2024-07-23T16:51:37.30812705" }, "rgi": { "content": [ @@ -40,9 +40,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.292595392" + "timestamp": "2024-07-23T16:51:37.292595392" }, "deeparg_tsv_ARG": { "content": [ @@ -53,9 +53,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.245901486" + "timestamp": "2024-07-23T16:51:37.245901486" }, "ampir": { "content": [ @@ -66,9 +66,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.19218768" + "timestamp": "2024-07-23T16:51:37.19218768" }, "ampcombi_logfiles": { "content": [ @@ -78,9 +78,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.230099612" + "timestamp": "2024-07-23T16:51:37.230099612" }, "amplify": { "content": [ @@ -89,9 +89,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.204985783" + "timestamp": "2024-07-23T16:51:37.204985783" }, "macrel": { "content": [ @@ -108,9 +108,9 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.208256804" + "timestamp": "2024-07-23T16:51:37.208256804" }, "amrfinderplus": { "content": [ @@ -119,8 +119,8 @@ ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:10:03.276435739" + "timestamp": "2024-07-23T16:51:37.276435739" } } \ No newline at end of file diff --git a/tests/test_bgc_bakta.nf.test.snap b/tests/test_bgc_bakta.nf.test.snap index e1856206..9bae9f24 100644 --- a/tests/test_bgc_bakta.nf.test.snap +++ b/tests/test_bgc_bakta.nf.test.snap @@ -6,20 +6,20 @@ ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-12T16:30:18.349501125" + "timestamp": "2024-07-24T10:32:18.349501125" }, "deepbgc_bgc_gbk": { "content": [ "sample_2.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-12T16:30:18.378687548" + "timestamp": "2024-07-24T10:32:18.378687548" }, "gecco": { "content": [ @@ -27,9 +27,9 @@ "sample_2.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-12T16:30:18.404694725" + "timestamp": "2024-07-24T10:32:18.404694725" } } \ No newline at end of file diff --git a/tests/test_bgc_prokka.nf.test.snap b/tests/test_bgc_prokka.nf.test.snap index 8f7ceed5..4894afa1 100644 --- a/tests/test_bgc_prokka.nf.test.snap +++ b/tests/test_bgc_prokka.nf.test.snap @@ -6,20 +6,20 @@ ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-12T16:06:37.879464917" + "timestamp": "2024-07-24T10:39:33.879464917" }, "deepbgc_bgc_gbk": { "content": [ "sample_2.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-12T16:06:37.920624113" + "timestamp": "2024-07-24T10:39:33.920624113" }, "gecco": { "content": [ @@ -27,9 +27,9 @@ "sample_2.features.tsv:md5,79354868ee3de6fdc419195b8fa8edb6" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-12T16:06:37.944935473" + "timestamp": "2024-07-24T10:39:33.944935473" } -} +} \ No newline at end of file diff --git a/tests/test_bgc_pyrodigal.nf.test.snap b/tests/test_bgc_pyrodigal.nf.test.snap index 0017244d..67089772 100644 --- a/tests/test_bgc_pyrodigal.nf.test.snap +++ b/tests/test_bgc_pyrodigal.nf.test.snap @@ -6,20 +6,20 @@ ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-19T12:49:25.720352923" + "timestamp": "2024-07-24T10:45:25.720352923" }, "deepbgc_bgc_gbk": { "content": [ "sample_2.bgc.gbk:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-19T13:05:44.435766452" + "timestamp": "2024-07-24T10:45:44.435766452" }, "gecco": { "content": [ @@ -27,9 +27,9 @@ "sample_2.features.tsv:md5,2ef146213836ca80d3079776f17c7cb2" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-06-19T12:49:25.732866237" + "timestamp": "2024-07-24T10:45:25.732866237" } } \ No newline at end of file diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index f74d74ee..50ab313e 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -114,33 +114,27 @@ nextflow_pipeline { path("$outputDir/arg/fargene/sample_1/class_b_1_2/results_summary.txt"), path("$outputDir/arg/fargene/sample_2/class_b_1_2/results_summary.txt"), path("$outputDir/arg/fargene/sample_3/class_b_1_2/results_summary.txt") - ).match("fargene") + ).match("fargene") }, { assert path("$outputDir/arg/fargene/sample_1/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_2/fargene_analysis.log").text.contains("fARGene is done.") }, { assert path("$outputDir/arg/fargene/sample_3/fargene_analysis.log").text.contains("fARGene is done.") }, // hAMRonization - { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization_summarize") }, + { assert path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").text.contains("NODE_5471_length_1861_cov_6.744186") }, // argNorm - { assert snapshot( - path("$outputDir/arg/argnorm/amrfinderplus/sample_1.normalized.tsv"), - path("$outputDir/arg/argnorm/amrfinderplus/sample_2.normalized.tsv"), - path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv") - ).match("argnorm_amrfinderplus") }, + { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_1.normalized.tsv").text.contains("ARO:0000016") }, + { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_2.normalized.tsv").text.contains("ARO:0000016") }, + { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv").text.contains("ARO:0000016") }, - { assert snapshot( - path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv") - ).match("argnorm_deeparg") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv").text.contains("ARO:3004054") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO:3000838") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv").text.contains("ARO:3000157") }, - { assert snapshot( - path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv"), - path("$outputDir/arg/argnorm/abricate/sample_2.normalized.tsv"), - path("$outputDir/arg/argnorm/abricate/sample_3.normalized.tsv") - ).match("argnorm_abricate") }, + { assert path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv").text.contains("ARO:3000282") }, + { assert path("$outputDir/arg/argnorm/abricate/sample_2.normalized.tsv").text.contains("ARO:3000282") }, + { assert path("$outputDir/arg/argnorm/abricate/sample_3.normalized.tsv").text.contains("ARO:3000282") } ) } } diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index f467e754..c03c7e2e 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -1,14 +1,4 @@ { - "hamronization_summarize": { - "content": [ - "hamronization_combined_report.tsv:md5,73319083b96e31632253fe9a5c4c1436" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-21T00:10:18.532355081" - }, "deeparg": { "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", @@ -19,10 +9,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.699516" + "timestamp": "2024-07-24T12:16:20.699516" }, "ampir": { "content": [ @@ -34,34 +24,10 @@ "sample_3.ampir.faa:md5,0a36691485930a1b77c4b68a738fd98d" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T22:23:20.560802" - }, - "argnorm_amrfinderplus": { - "content": [ - "sample_1.normalized.tsv:md5,d39cb04c2bad3b6e984a44020241f48b", - "sample_2.normalized.tsv:md5,ff109a44444eaeac6f9026ac31fb49a1", - "sample_3.normalized.tsv:md5,067021794971336422fedc749be41dca" - ], - "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-18T12:32:12.938861179" - }, - "argnorm_abricate": { - "content": [ - "sample_1.normalized.tsv:md5,ddd8d454672c57b798f477ca32504a42", - "sample_2.normalized.tsv:md5,0323fc890a8f698ac4b0ac25f5e65964", - "sample_3.normalized.tsv:md5,f71490c27790071bd5974ecc5502cf73" - ], - "meta": { - "nf-test": "0.8.4", + "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-18T12:32:12.988655823" + "timestamp": "2024-07-24T12:16:20.560802" }, "amplify": { "content": [ @@ -70,22 +36,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" - }, - "timestamp": "2024-07-04T22:23:20.593242" - }, - "argnorm_deeparg": { - "content": [ - "sample_1.normalized.tsv:md5,4a1807992bab9ed4ee9384d237d77e59", - "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", - "sample_3.normalized.tsv:md5,1bb503373085539ae81c31edfdb2ef34" - ], - "meta": { - "nf-test": "0.8.4", + "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-18T12:32:12.966214504" + "timestamp": "2024-07-24T12:16:20.593242" }, "macrel": { "content": [ @@ -106,10 +60,10 @@ "sample_3.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", + "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-21T00:10:18.372591929" + "timestamp": "2024-07-24T12:16:18.372591929" }, "abricate": { "content": [ @@ -118,10 +72,10 @@ "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.743136" + "timestamp": "2024-07-24T12:16:20.743136" }, "fargene": { "content": [ @@ -133,10 +87,10 @@ "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.849995" + "timestamp": "2024-07-24T12:16:20.849995" }, "rgi": { "content": [ @@ -145,10 +99,10 @@ "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.809033" + "timestamp": "2024-07-24T12:16:20.809033" }, "ampcombi": { "content": [ @@ -158,10 +112,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.663035" + "timestamp": "2024-07-24T12:16:20.663035" }, "amrfinderplus": { "content": [ @@ -170,9 +124,9 @@ "sample_3.tsv:md5,29cfb6f34f420d802eda95c6d9daa361" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-04T22:23:20.777384" + "timestamp": "2024-07-24T12:16:20.777384" } } \ No newline at end of file diff --git a/tests/test_preannotated_bgc.nf.test.snap b/tests/test_preannotated_bgc.nf.test.snap index b2bb672d..b05b7921 100644 --- a/tests/test_preannotated_bgc.nf.test.snap +++ b/tests/test_preannotated_bgc.nf.test.snap @@ -12,10 +12,10 @@ ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T17:16:00.343547789" + "timestamp": "2024-07-24T10:49:00.343547789" }, "deepbgc_bgc_gbk": { "content": [ @@ -24,10 +24,10 @@ "sample_3.bgc.gbk:md5,c9028aca1282b314d296091e1f0b8e52" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T17:16:00.388012579" + "timestamp": "2024-07-24T11:06:00.388012579" }, "gecco": { "content": [ @@ -39,9 +39,9 @@ "sample_3.features.tsv:md5,490f98655089b3c73f88b93347cca465" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T17:16:00.44526019" + "timestamp": "2024-07-24T10:49:00.44526019" } } \ No newline at end of file diff --git a/tests/test_prokka.nf.test.snap b/tests/test_prokka.nf.test.snap index bdb6fb22..07cfeefd 100644 --- a/tests/test_prokka.nf.test.snap +++ b/tests/test_prokka.nf.test.snap @@ -4,10 +4,10 @@ "hamronization_combined_report.tsv:md5,864466b0fb1acfc0e6b3425271f78ecb" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.990722943" + "timestamp": "2024-07-24T12:53:09.990722943" }, "abricate": { "content": [ @@ -15,10 +15,10 @@ "sample_2.txt:md5,69af3321b0bc808b7ef85f102395736f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.941179691" + "timestamp": "2024-07-24T12:53:09.941179691" }, "fargene": { "content": [ @@ -28,10 +28,10 @@ "results_summary.txt:md5,f69af9b0e18a0cfc934eb18b7e4bffe1" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.978326519" + "timestamp": "2024-07-24T12:53:09.978326519" }, "rgi": { "content": [ @@ -39,10 +39,10 @@ "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.964420301" + "timestamp": "2024-07-24T12:53:09.964420301" }, "deeparg_tsv_ARG": { "content": [ @@ -52,10 +52,10 @@ "sample_2.mapping.ARG:md5,0e049e99eab4c55666062df21707d5b9" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.928505029" + "timestamp": "2024-07-24T12:53:09.928505029" }, "ampir": { "content": [ @@ -65,10 +65,10 @@ false ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.879791305" + "timestamp": "2024-07-24T12:53:09.879791305" }, "ampcombi_logfiles": { "content": [ @@ -77,10 +77,10 @@ "Ampcombi_parse_tables.log:md5,1e2b5abad7d17e03428066f345b91117" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.914363724" + "timestamp": "2024-07-24T12:53:09.914363724" }, "amplify": { "content": [ @@ -88,10 +88,10 @@ false ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.889521968" + "timestamp": "2024-07-24T12:53:09.889521968" }, "macrel": { "content": [ @@ -107,10 +107,10 @@ "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.892460736" + "timestamp": "2024-07-24T12:53:09.892460736" }, "amrfinderplus": { "content": [ @@ -118,9 +118,9 @@ "sample_2.tsv:md5,b4d261ace9be7d013c19d1f5c0005bfe" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-03T11:06:45.952983609" + "timestamp": "2024-07-24T12:53:09.952983609" } } \ No newline at end of file From 3130528b94991f39018644d64de05cd3a9d63a35 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jul 2024 16:37:51 +0200 Subject: [PATCH 299/341] Update taxonomy test snapshots --- tests/test_taxonomy_bakta.nf.test.snap | 54 +++++++++++----------- tests/test_taxonomy_prokka.nf.test.snap | 54 +++++++++++----------- tests/test_taxonomy_pyrodigal.nf.test.snap | 54 +++++++++++----------- 3 files changed, 81 insertions(+), 81 deletions(-) diff --git a/tests/test_taxonomy_bakta.nf.test.snap b/tests/test_taxonomy_bakta.nf.test.snap index 035a5218..5606db1e 100644 --- a/tests/test_taxonomy_bakta.nf.test.snap +++ b/tests/test_taxonomy_bakta.nf.test.snap @@ -5,10 +5,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "fargene": { "content": [ @@ -17,10 +17,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "rgi": { "content": [ @@ -28,10 +28,10 @@ "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "ampir": { "content": [ @@ -41,10 +41,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "gecco": { "content": [ @@ -52,20 +52,20 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "ampcombi": { "content": [ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "antismash": { "content": [ @@ -73,10 +73,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" }, "amplify": { "content": [ @@ -84,10 +84,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-09T13:10:06.451885596" + "timestamp": "2024-07-24T13:19:06.451885596" }, "macrel": { "content": [ @@ -103,9 +103,9 @@ "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:19:30.025771" } } \ No newline at end of file diff --git a/tests/test_taxonomy_prokka.nf.test.snap b/tests/test_taxonomy_prokka.nf.test.snap index 035a5218..8e2e581a 100644 --- a/tests/test_taxonomy_prokka.nf.test.snap +++ b/tests/test_taxonomy_prokka.nf.test.snap @@ -5,10 +5,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "fargene": { "content": [ @@ -17,10 +17,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "rgi": { "content": [ @@ -28,10 +28,10 @@ "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "ampir": { "content": [ @@ -41,10 +41,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "gecco": { "content": [ @@ -52,20 +52,20 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "ampcombi": { "content": [ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "antismash": { "content": [ @@ -73,10 +73,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" }, "amplify": { "content": [ @@ -84,10 +84,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-09T13:10:06.451885596" + "timestamp": "2024-07-24T13:05:06.451885596" }, "macrel": { "content": [ @@ -103,9 +103,9 @@ "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T13:05:30.025771" } } \ No newline at end of file diff --git a/tests/test_taxonomy_pyrodigal.nf.test.snap b/tests/test_taxonomy_pyrodigal.nf.test.snap index 035a5218..668aab92 100644 --- a/tests/test_taxonomy_pyrodigal.nf.test.snap +++ b/tests/test_taxonomy_pyrodigal.nf.test.snap @@ -5,10 +5,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "fargene": { "content": [ @@ -17,10 +17,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "rgi": { "content": [ @@ -28,10 +28,10 @@ "sample_2.txt:md5,fce130af51f93cccfc09ddaf9caf623f" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "ampir": { "content": [ @@ -41,10 +41,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "gecco": { "content": [ @@ -52,20 +52,20 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "ampcombi": { "content": [ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "antismash": { "content": [ @@ -73,10 +73,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" }, "amplify": { "content": [ @@ -84,10 +84,10 @@ true ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-09T13:10:06.451885596" + "timestamp": "2024-07-24T16:24:06.451885596" }, "macrel": { "content": [ @@ -103,9 +103,9 @@ "sample_2.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", - "nextflow": "24.04.2" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-07-05T09:31:30.025771" + "timestamp": "2024-07-24T16:24:30.025771" } } \ No newline at end of file From c0f40b7e862713b1a13a244af2998a1da8fdcc7e Mon Sep 17 00:00:00 2001 From: Vedanth Date: Wed, 24 Jul 2024 20:41:57 +0530 Subject: [PATCH 300/341] Correct ARO test for deeparg in argnorm --- tests/test_preannotated.nf.test | 2 +- tests/test_preannotated.nf.test.snap | 114 +++++++++++++-------------- 2 files changed, 58 insertions(+), 58 deletions(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index 50ab313e..e1f84940 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -129,7 +129,7 @@ nextflow_pipeline { { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv").text.contains("ARO:0000016") }, { assert path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv").text.contains("ARO:3004054") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO:3000838") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO:3003479") }, { assert path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv").text.contains("ARO:3000157") }, { assert path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv").text.contains("ARO:3000282") }, diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index c03c7e2e..a0e89313 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -1,4 +1,43 @@ { + "abricate": { + "content": [ + "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", + "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", + "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-24T12:16:20.743136" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-24T12:16:20.849995" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", + "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", + "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-24T12:16:20.809033" + }, "deeparg": { "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", @@ -29,6 +68,19 @@ }, "timestamp": "2024-07-24T12:16:20.560802" }, + "ampcombi": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + true, + true + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-24T12:16:20.663035" + }, "amplify": { "content": [ true, @@ -46,9 +98,9 @@ "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", "sample_2.macrel.smorfs.faa.gz:md5,e055dd2a9e44f3dcaa8af7198600349c", "sample_3.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", - "sample_1.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", - "sample_2.macrel.all_orfs.faa.gz:md5,e75e434a30922d80169d0666fd07e446", - "sample_3.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", + "sample_1.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", + "sample_2.macrel.all_orfs.faa.gz:md5,1545ad5aca0fef9c85d8002131cbabef", + "sample_3.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", "sample_1.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", "sample_2.macrel.prediction.gz:md5,06f7ce99cfe6f364d38743aae094402a", "sample_3.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", @@ -60,62 +112,10 @@ "sample_3.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.9.0", + "nf-test": "0.8.4", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T12:16:18.372591929" - }, - "abricate": { - "content": [ - "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", - "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", - "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.743136" - }, - "fargene": { - "content": [ - "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", - "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", - "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.849995" - }, - "rgi": { - "content": [ - "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", - "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", - "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.809033" - }, - "ampcombi": { - "content": [ - "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", - "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - true, - true - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.663035" + "timestamp": "2024-07-24T20:37:52.576447033" }, "amrfinderplus": { "content": [ From be4730981743653c6c725a678fec87b6266c0ccf Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jul 2024 17:49:43 +0200 Subject: [PATCH 301/341] Fix comBGC: parsing multiple antismash results --- bin/comBGC.py | 300 +++++++++++++++++++++++++------------------------- 1 file changed, 150 insertions(+), 150 deletions(-) diff --git a/bin/comBGC.py b/bin/comBGC.py index 94fc674b..dccece69 100755 --- a/bin/comBGC.py +++ b/bin/comBGC.py @@ -35,7 +35,7 @@ SOFTWARE. """ -tool_version = "0.6.2" +tool_version = "0.6.3" welcome = """\ ........................ * comBGC v.{version} * @@ -118,7 +118,7 @@ # Assign input files to respective tools if input: for path in input: - if path.endswith(".gbk"): + if path.endswith(".gbk") and not re.search("region\d\d\d\.gbk$", path): # Make sure to only fetch relevant GBK files, i.e. those containing all collective antiSMASH BGCs with open(path) as infile: for line in infile: if re.search("##GECCO-Data-START##", line): @@ -225,155 +225,155 @@ def antismash_workflow(antismash_paths): else: gbk_path = path - kcb_files = [] - if kcb_path: - kcb_files = [ - file - for file in os.listdir(kcb_path) - if file.startswith("c") and file.endswith(".txt") - ] - - # Aggregate information - Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ - -2 - ] # Assuming file name equals sample name - if verbose: - print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") - - with open(gbk_path) as gbk: - for record in SeqIO.parse( - gbk, "genbank" - ): # GBK records are contigs in this case - # Initiate variables per contig - cluster_num = 1 - antismash_out_line = {} - Contig_ID = record.id - Product_class = "" - BGC_complete = "" - BGC_start = "" - BGC_end = "" - BGC_length = "" - PFAM_domains = [] - MIBiG_ID = "NA" - - for feature in record.features: - # Extract relevant infos from the first protocluster feature from the contig record - if feature.type == "protocluster": - if ( - antismash_out_line - ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { # Create dictionary of BGC info - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - antismash_out_line = {} - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 - PFAM_domains = [] - - # Extract all the BGC info - Product_class = feature.qualifiers["product"] - for i in range(len(Product_class)): - Product_class[i] = ( - Product_class[i][0].upper() + Product_class[i][1:] - ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide - - if feature.qualifiers["contig_edge"] == ["True"]: - BGC_complete = "No" - elif feature.qualifiers["contig_edge"] == ["False"]: - BGC_complete = "Yes" - - BGC_start = ( - feature.location.start + 1 - ) # +1 because zero-based start position - BGC_end = feature.location.end - BGC_length = feature.location.end - feature.location.start - - # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs - if kcb_files: - print(kcb_files) - kcb_file = "{}_c{}.txt".format( - record.id, str(cluster_num) - ) # Check if this filename is among the knownclusterblast files - if kcb_file in kcb_files: - MIBiG_IDs = ";".join( - parse_knownclusterblast( - os.path.join(kcb_path, kcb_file) - ) - ) - if MIBiG_IDs != "": - MIBiG_ID = MIBiG_IDs - cluster_num += 1 - - # Count functional CDSs (no pseudogenes) and get the PFAM annotation - elif ( - feature.type == "CDS" - and "translation" in feature.qualifiers.keys() - and BGC_start != "" - ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC - if ( - feature.location.end <= BGC_end - ): # Make sure CDS is within the current BGC region - if "locus_tag" in feature.qualifiers: - CDS_ID.append(feature.qualifiers["locus_tag"][0]) - CDS_count += 1 - if "sec_met_domain" in feature.qualifiers.keys(): - for PFAM_domain in feature.qualifiers["sec_met_domain"]: - PFAM_domain_name = re.search( - "(.+) \(E-value", PFAM_domain - ).group(1) - PFAM_domains.append(PFAM_domain_name) - - # Create dictionary of BGC info - if not CDS_ID: - CDS_ID = ["NA"] - antismash_out_line = { - "Sample_ID": Sample_ID, - "Prediction_tool": "antiSMASH", - "Contig_ID": Contig_ID, - "Product_class": ";".join(Product_class), - "BGC_probability": "NA", - "BGC_complete": BGC_complete, - "BGC_start": BGC_start, - "BGC_end": BGC_end, - "BGC_length": BGC_length, - "CDS_ID": ";".join(CDS_ID), - "CDS_count": CDS_count, - "PFAM_domains": ";".join(PFAM_domains), - "MIBiG_ID": MIBiG_ID, - "InterPro_ID": "NA", - } - - if BGC_start != "": # Only keep records with BGCs - antismash_out_line = pd.DataFrame([antismash_out_line]) - antismash_out = pd.concat( - [antismash_out, antismash_out_line], ignore_index=True - ) - - # Reset variables per BGC - CDS_ID = [] - CDS_count = 0 + kcb_files = [] + if kcb_path: + kcb_files = [ + file + for file in os.listdir(kcb_path) + if file.startswith("c") and file.endswith(".txt") + ] + + # Aggregate information + Sample_ID = gbk_path.split("/")[-1].split(".gbk")[ + -2 + ] # Assuming file name equals sample name + if verbose: + print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="") + + with open(gbk_path) as gbk: + for record in SeqIO.parse( + gbk, "genbank" + ): # GBK records are contigs in this case + # Initiate variables per contig + cluster_num = 1 + antismash_out_line = {} + Contig_ID = record.id + Product_class = "" + BGC_complete = "" + BGC_start = "" + BGC_end = "" + BGC_length = "" PFAM_domains = [] + MIBiG_ID = "NA" + + for feature in record.features: + # Extract relevant infos from the first protocluster feature from the contig record + if feature.type == "protocluster": + if ( + antismash_out_line + ): # If there is more than 1 BGC per contig, reset the output line for new BGC. Assuming that BGCs do not overlap. + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { # Create dictionary of BGC info + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + antismash_out_line = {} + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] + + # Extract all the BGC info + Product_class = feature.qualifiers["product"] + for i in range(len(Product_class)): + Product_class[i] = ( + Product_class[i][0].upper() + Product_class[i][1:] + ) # Make first letters uppercase, e.g. lassopeptide -> Lassopeptide + + if feature.qualifiers["contig_edge"] == ["True"]: + BGC_complete = "No" + elif feature.qualifiers["contig_edge"] == ["False"]: + BGC_complete = "Yes" + + BGC_start = ( + feature.location.start + 1 + ) # +1 because zero-based start position + BGC_end = feature.location.end + BGC_length = feature.location.end - feature.location.start + + # If there are knownclusterblast files for the BGC, get MIBiG IDs of their homologs + if kcb_files: + print(kcb_files) + kcb_file = "{}_c{}.txt".format( + record.id, str(cluster_num) + ) # Check if this filename is among the knownclusterblast files + if kcb_file in kcb_files: + MIBiG_IDs = ";".join( + parse_knownclusterblast( + os.path.join(kcb_path, kcb_file) + ) + ) + if MIBiG_IDs != "": + MIBiG_ID = MIBiG_IDs + cluster_num += 1 + + # Count functional CDSs (no pseudogenes) and get the PFAM annotation + elif ( + feature.type == "CDS" + and "translation" in feature.qualifiers.keys() + and BGC_start != "" + ): # Make sure not to count pseudogenes (which would have no "translation tag") and count no CDSs before first BGC + if ( + feature.location.end <= BGC_end + ): # Make sure CDS is within the current BGC region + if "locus_tag" in feature.qualifiers: + CDS_ID.append(feature.qualifiers["locus_tag"][0]) + CDS_count += 1 + if "sec_met_domain" in feature.qualifiers.keys(): + for PFAM_domain in feature.qualifiers["sec_met_domain"]: + PFAM_domain_name = re.search( + "(.+) \(E-value", PFAM_domain + ).group(1) + PFAM_domains.append(PFAM_domain_name) + + # Create dictionary of BGC info + if not CDS_ID: + CDS_ID = ["NA"] + antismash_out_line = { + "Sample_ID": Sample_ID, + "Prediction_tool": "antiSMASH", + "Contig_ID": Contig_ID, + "Product_class": ";".join(Product_class), + "BGC_probability": "NA", + "BGC_complete": BGC_complete, + "BGC_start": BGC_start, + "BGC_end": BGC_end, + "BGC_length": BGC_length, + "CDS_ID": ";".join(CDS_ID), + "CDS_count": CDS_count, + "PFAM_domains": ";".join(PFAM_domains), + "MIBiG_ID": MIBiG_ID, + "InterPro_ID": "NA", + } + + if BGC_start != "": # Only keep records with BGCs + antismash_out_line = pd.DataFrame([antismash_out_line]) + antismash_out = pd.concat( + [antismash_out, antismash_out_line], ignore_index=True + ) + + # Reset variables per BGC + CDS_ID = [] + CDS_count = 0 + PFAM_domains = [] if verbose: print("Done.") From 4f0ca0afbeefc46e17a2023a19804bfc7eb547b8 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jul 2024 18:21:57 +0200 Subject: [PATCH 302/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index d95d7df5..53b7484d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -36,6 +36,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) +- [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) ### `Dependencies` From bf0b735d767aa44710cfaaf0e624ec2d67995346 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Wed, 24 Jul 2024 22:14:45 +0530 Subject: [PATCH 303/341] Update ARO test for deeparg in argnorm --- tests/test_preannotated.nf.test | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index e1f84940..8558b3c3 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -129,7 +129,7 @@ nextflow_pipeline { { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv").text.contains("ARO:0000016") }, { assert path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv").text.contains("ARO:3004054") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO:3003479") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO:0000016") }, { assert path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv").text.contains("ARO:3000157") }, { assert path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv").text.contains("ARO:3000282") }, From f5e51958aa16efae84a37fcaee20c3b5f19ed1a7 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Wed, 24 Jul 2024 22:38:11 +0530 Subject: [PATCH 304/341] Update test_preannotated snapshot --- tests/test_preannotated.nf.test.snap | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index a0e89313..3391b86d 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -98,9 +98,9 @@ "sample_1.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", "sample_2.macrel.smorfs.faa.gz:md5,e055dd2a9e44f3dcaa8af7198600349c", "sample_3.macrel.smorfs.faa.gz:md5,9cddad1e4b6dbcb76888f1a87db388ec", - "sample_1.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", - "sample_2.macrel.all_orfs.faa.gz:md5,1545ad5aca0fef9c85d8002131cbabef", - "sample_3.macrel.all_orfs.faa.gz:md5,382803053f9532d3c970c5db940eb616", + "sample_1.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", + "sample_2.macrel.all_orfs.faa.gz:md5,e75e434a30922d80169d0666fd07e446", + "sample_3.macrel.all_orfs.faa.gz:md5,c276fb1ec494ff53ded1e6fc118e25b9", "sample_1.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", "sample_2.macrel.prediction.gz:md5,06f7ce99cfe6f364d38743aae094402a", "sample_3.macrel.prediction.gz:md5,0277725512f7d2954a99692bb65f1475", From 6b93a9630a206bf2f73c75ea783a043c605fed00 Mon Sep 17 00:00:00 2001 From: Vedanth Date: Wed, 24 Jul 2024 23:32:21 +0530 Subject: [PATCH 305/341] Update argnorm deeparg test --- tests/test_preannotated.nf.test | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index 8558b3c3..da4db2a9 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -129,7 +129,9 @@ nextflow_pipeline { { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv").text.contains("ARO:0000016") }, { assert path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv").text.contains("ARO:3004054") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO:0000016") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("confers_resistance_to") }, + { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("resistance_to_drug_classes") }, { assert path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv").text.contains("ARO:3000157") }, { assert path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv").text.contains("ARO:3000282") }, From 451cd527a100c9955809e51d8c1d816df22e5e06 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 24 Jul 2024 22:35:40 +0200 Subject: [PATCH 306/341] Update citation style, docs --- CITATIONS.md | 4 ++-- docs/output.md | 8 ++++---- subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index d122ab36..80493194 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -32,7 +32,7 @@ - [argNorm](https://github.com/BigDataBiology/argNorm) - > Svetlana Ugarcina Perovic, Vedanth Ramji, Hui Chong, Yiqian Duan, Finlay Maguire, Luis Pedro Coelho (2024). BigDataBiology/argNorm: Version 0.5.0 (v0.5.0). GitHub. https://github.com/BigDataBiology/argNorm. Zenodo. [DOI:10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) + > Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). BigDataBiology/argNorm. [DOI: 10.5281/zenodo.10963591](https://zenodo.org/doi/10.5281/zenodo.10963591) - [Bakta](https://doi.org/10.1099/mgen.0.000685) @@ -40,7 +40,7 @@ - [comBGC](https://github.com/nf-core/funcscan) - > Frangenberg, J., Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. https://doi.org/10.5281/zenodo.7643100 + > Frangenberg, J., Fellows Yates, J. A., Ibrahim, A., Perelo, L., & Beber, M. E. (2023). nf-core/funcscan: 1.0.0 - German Rollmops - 2023-02-15. [DOI: 10.5281/zenodo.7643100](https://doi.org/10.5281/zenodo.7643099) - [DeepARG](https://doi.org/10.1186/s40168-018-0401-z) diff --git a/docs/output.md b/docs/output.md index 6162698b..0c7407a7 100644 --- a/docs/output.md +++ b/docs/output.md @@ -4,9 +4,9 @@ The output of nf-core/funcscan provides reports for each of the functional groups: -- antibiotic resistance genes (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization) and ABRicate/AMRFinderPlus/DeepARG are normalised to ARO by [argNorm](https://github.com/BigDataBiology/argNorm)) -- antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) -- biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) +- **antibiotic resistance genes** (tools: [ABRicate](https://github.com/tseemann/abricate), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master), [fARGene](https://github.com/fannyhb/fargene), [RGI](https://card.mcmaster.ca/analyze/rgi) – summarised by [hAMRonization](https://github.com/pha4ge/hAMRonization). Results from ABRicate, AMRFinderPlus, and DeepARG are normalised to [ARO](https://obofoundry.org/ontology/aro.html) by [argNorm](https://github.com/BigDataBiology/argNorm).) +- **antimicrobial peptides** (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi)) +- **biosynthetic gene clusters** (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc)) As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set. Additionally, taxonomic classifications from [MMseqs2](https://github.com/soedinglab/MMseqs2) are saved if the `--taxa_classification_mmseqs_db_savetmp` and `--taxa_classification_mmseqs_taxonomy_savetmp` flags are set. @@ -587,7 +587,7 @@ Note that filtered FASTA is only used for BGC workflow for run-time optimisation
    -[argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology (ARO) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing categorization of the drugs that antibiotic resistance genes confer resistance to. +[argnorm](https://github.com/BigDataBiology/argNorm) is a tool to normalize antibiotic resistance genes (ARGs) by mapping them to the antibiotic resistance ontology ([ARO](https://obofoundry.org/ontology/aro.html)) created by the CARD database. argNorm also enhances antibiotic resistance gene annotations by providing categorization of the drugs that antibiotic resistance genes confer resistance to. argNorm takes the outputs of the [hAMRonization](#hamronization) tool of [ABRicate](#abricate), [AMRFinderPlus](#amrfinderplus), and [DeepARG](#deeparg) and normalizes ARGs in the hAMRonization output to the ARO. diff --git a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf index b056b626..0d4b7afb 100644 --- a/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_funcscan_pipeline/main.nf @@ -281,7 +281,7 @@ def toolBibliographyText() { !params.arg_skip_amrfinderplus ? "
  • Feldgarden, M., Brover, V., Gonzalez-Escalona, N., Frye, J. G., Haendiges, J., Haft, D. H., Hoffmann, M., Pettengill, J. B., Prasad, A. B., Tillman, G. E., Tyson, G. H., & Klimke, W. (2021). AMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence. Scientific reports, 11(1), 12728. DOI: 10.1038/s41598-021-91456-0
    • " : "", !params.arg_skip_deeparg ? "
  • Arango-Argoty, G., Garner, E., Pruden, A., Heath, L. S., Vikesland, P., & Zhang, L. (2018). DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data. Microbiome, 6(1), 23. DOI: 10.1186/s40168-018-0401-z" : "", !params.arg_skip_abricate ? "
  • Seemann, T. (2020). ABRicate. Github https://github.com/tseemann/abricate.
    • " : "", - !params.arg_skip_argnorm ? "
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. Github . DOI:.
    • " : "", + !params.arg_skip_argnorm ? "
  • Perovic, S. U., Ramji, V., Chong, H., Duan, Y., Maguire, F., Coelho, L. P. (2024). argNorm. DOI: .
    • " : "", "
  • Public Health Alliance for Genomic Epidemiology (pha4ge). (2022). Parse multiple Antimicrobial Resistance Analysis Reports into a common data structure. Github. Retrieved October 5, 2022, from https://github.com/pha4ge/hAMRonization
    • " ].join(' ').trim().replaceAll(", +\\.", ".") 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zd)39HpZH#qG+Nt}d7HqNeHeVO*svOZ!MDRQf`*9}zVD7tC4b-5 z_TrzMiiB-$uVoOX!cH@)n``I2ZW?b5=6-(|9`WZqJ#nxc%e9NBQvOavW;pF$ILz&U=hg#^G!(p`jrmEV7o+YyB(~ zLIp*<)@QL+jLhLYI0}u5p*yCiKFkxmIFcbL?0e#|y;&1%AxpAe8?sQp`nY6#PUF&O zpiPwjYNxy5l0+@>M3d!Dv=?^d^nBza8NQGGL5%1B*hcZV`7b0aukwwq0Er}f<#pt=s&-;&I!&RFpNhjn=13e}f^lf1lE%(44X zb1U%a%egOgr+NQsTe5Cd!kcfqC)X)0x9fUW|Ky_Er=lN^XUfL!o>g79(p~@AV&=?R~j!`T6hP`EI3K;1p0={86)cK~BzX=kN3X zf8?K(wPoXyS8o@W$5vFox|;I$(pzi0s`OQXOUiElVXy!Acx4*r?Z$TYbN>GWtNM@K zJIlPYRkyg-+HUWTOwXxzj%?fcDqiMhz>ljx949-=-i-Kh_1KBUKX&esw4a``^RJ>* zXwhtT%ei{n#FzEH|C;yZ>+$!u_x#*+`=L8{b9SH^9&27u3G_Gxqxe`L2UJtdxghk z&-wzDFvLvW{chK5u3{n6GSKKy!P&C6w^IFpbD0bcp^A{{2lcLh_DXj@ybtYvc^;(2 M)78&qol`;+0Fu7JivR!s literal 0 HcmV?d00001 From 1bad834d337e19aaa35c7591d8f293f1be0db983 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 26 Jul 2024 09:41:28 +0200 Subject: [PATCH 315/341] Git revert changing FastQC files --- docs/images/mqc_fastqc_adapter.png | Bin docs/images/mqc_fastqc_counts.png | Bin docs/images/mqc_fastqc_quality.png | Bin 3 files changed, 0 insertions(+), 0 deletions(-) mode change 100644 => 100755 docs/images/mqc_fastqc_adapter.png mode change 100644 => 100755 docs/images/mqc_fastqc_counts.png mode change 100644 => 100755 docs/images/mqc_fastqc_quality.png diff --git a/docs/images/mqc_fastqc_adapter.png b/docs/images/mqc_fastqc_adapter.png old mode 100644 new mode 100755 diff --git a/docs/images/mqc_fastqc_counts.png b/docs/images/mqc_fastqc_counts.png old mode 100644 new mode 100755 diff --git a/docs/images/mqc_fastqc_quality.png b/docs/images/mqc_fastqc_quality.png old mode 100644 new mode 100755 From d3981165d01269720a3df42e9741824aa5bdf084 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 26 Jul 2024 19:07:53 +0200 Subject: [PATCH 316/341] Update modules.config + update deeparg version string --- conf/modules.config | 2 +- subworkflows/local/arg.nf | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 5c1f2f2d..28a74a28 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -655,7 +655,7 @@ process { mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - ext.prefix = { "${meta.id}.normalized.tsv" } + ext.prefix = { input_tsv.toString().endsWith(".potential.ARG.deeparg.tsv") ? "${meta.id}.potential.ARG.normalized.tsv" : "${meta.id}.ARG.normalized.tsv" } ext.args = "--hamronized" } diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 85f09fdf..8761109e 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -151,7 +151,7 @@ workflow ARG { // Note: currently hardcoding versions as unreported by DeepARG // Make sure to update on version bump. ch_input_to_hamronization_deeparg = DEEPARG_PREDICT.out.arg.mix( DEEPARG_PREDICT.out.potential_arg ) - HAMRONIZATION_DEEPARG ( ch_input_to_hamronization_deeparg, 'tsv', '1.0.2', params.arg_deeparg_db_version ) + HAMRONIZATION_DEEPARG ( ch_input_to_hamronization_deeparg, 'tsv', '1.0.4', params.arg_deeparg_db_version ) ch_versions = ch_versions.mix( HAMRONIZATION_DEEPARG.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_DEEPARG.out.tsv ) From 21e868b7ece42083659c93bf5dca01713e1d5505 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 26 Jul 2024 21:53:59 +0200 Subject: [PATCH 317/341] Update argnorm nf-tests --- tests/test_preannotated.nf.test | 34 +++--- tests/test_preannotated.nf.test.snap | 150 ++++++++++++++++++--------- 2 files changed, 119 insertions(+), 65 deletions(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index da4db2a9..3fef15e7 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -121,22 +121,28 @@ nextflow_pipeline { { assert path("$outputDir/arg/fargene/sample_3/fargene_analysis.log").text.contains("fARGene is done.") }, // hAMRonization - { assert path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv").text.contains("NODE_5471_length_1861_cov_6.744186") }, + { assert snapshot(path("$outputDir/reports/hamronization_summarize/hamronization_combined_report.tsv")).match("hamronization") }, // argNorm - { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_1.normalized.tsv").text.contains("ARO:0000016") }, - { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_2.normalized.tsv").text.contains("ARO:0000016") }, - { assert path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv").text.contains("ARO:0000016") }, - - { assert path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv").text.contains("ARO:3004054") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("ARO") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("confers_resistance_to") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv").text.contains("resistance_to_drug_classes") }, - { assert path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv").text.contains("ARO:3000157") }, - - { assert path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv").text.contains("ARO:3000282") }, - { assert path("$outputDir/arg/argnorm/abricate/sample_2.normalized.tsv").text.contains("ARO:3000282") }, - { assert path("$outputDir/arg/argnorm/abricate/sample_3.normalized.tsv").text.contains("ARO:3000282") } + { assert snapshot( + path("$outputDir/arg/argnorm/amrfinderplus/sample_1.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/amrfinderplus/sample_3.normalized.tsv") + ).match("argnorm_amrfinderplus") }, + + { assert snapshot( + path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv") + ).match("argnorm_deeparg") }, + + { assert snapshot( + path("$outputDir/arg/argnorm/abricate/sample_1.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/sample_2.normalized.tsv"), + path("$outputDir/arg/argnorm/abricate/sample_3.normalized.tsv") + ).match("argnorm_abricate") } ) } } diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index 3391b86d..d9caf331 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -1,43 +1,4 @@ { - "abricate": { - "content": [ - "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", - "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", - "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.743136" - }, - "fargene": { - "content": [ - "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", - "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", - "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", - "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.849995" - }, - "rgi": { - "content": [ - "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", - "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", - "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" - ], - "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" - }, - "timestamp": "2024-07-24T12:16:20.809033" - }, "deeparg": { "content": [ "sample_1.align.daa.tsv:md5,0e71c37318bdc6cba792196d0455293d", @@ -51,7 +12,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T12:16:20.699516" + "timestamp": "2024-07-26T21:45:05.149198437" }, "ampir": { "content": [ @@ -66,20 +27,31 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T12:16:20.560802" + "timestamp": "2024-07-26T21:45:04.734040745" }, - "ampcombi": { + "argnorm_amrfinderplus": { "content": [ - "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", - "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", - true, - true + "sample_1.normalized.tsv:md5,d5f2f858736b6e2785039625d4911099", + "sample_2.normalized.tsv:md5,fa68dcd336316ffe29c04225bd60641b", + "sample_3.normalized.tsv:md5,37021a78989a32c935b249d362ab4dc7" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:06.223887208" + }, + "argnorm_abricate": { + "content": [ + "sample_1.normalized.tsv:md5,ddd8d454672c57b798f477ca32504a42", + "sample_2.normalized.tsv:md5,0323fc890a8f698ac4b0ac25f5e65964", + "sample_3.normalized.tsv:md5,f71490c27790071bd5974ecc5502cf73" ], "meta": { "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T12:16:20.663035" + "timestamp": "2024-07-26T21:45:06.660966707" }, "amplify": { "content": [ @@ -91,7 +63,21 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T12:16:20.593242" + "timestamp": "2024-07-26T21:45:04.791754969" + }, + "argnorm_deeparg": { + "content": [ + "sample_1.normalized.tsv:md5,f0d841aa87ee84b3aa949782c258aa16", + "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", + "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", + "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", + "sample_3.normalized.tsv:md5,ad04eb4933cce0079b560e61ec728203" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:06.433664782" }, "macrel": { "content": [ @@ -112,10 +98,72 @@ "sample_3.macrel_log.txt:md5,d41d8cd98f00b204e9800998ecf8427e" ], "meta": { - "nf-test": "0.8.4", + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:04.826174258" + }, + "hamronization": { + "content": [ + "hamronization_combined_report.tsv:md5,9f134ea49883c38ef337a1bbc456f6b6" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:06.017379481" + }, + "abricate": { + "content": [ + "sample_1.txt:md5,427cec26e354ac6b0ab6047ec6621202", + "sample_2.txt:md5,4c140c932a48a22bcd8ae911bda8f4c7", + "sample_3.txt:md5,d6534efe3d03173749d003bf9e624e68" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:05.290954501" + }, + "fargene": { + "content": [ + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,3b86a5513e89e22a4c8b9279678ce0c0", + "results_summary.txt:md5,2c8a073d2a7938e8aedcc097e6df2aa5", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb", + "results_summary.txt:md5,59f2e69c670d72f0c0a401e0dc90cbeb" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:05.814744625" + }, + "rgi": { + "content": [ + "sample_1.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66", + "sample_2.txt:md5,0e652d35ef6e9272aa194b55db609e75", + "sample_3.txt:md5,dde77ae2dc240ee4717d8d33a92dfb66" + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-26T21:45:05.6254357" + }, + "ampcombi": { + "content": [ + "Ampcombi_cluster.log:md5,4c78f5f134edf566f39e04e3ab7d8558", + "Ampcombi_complete.log:md5,3dabfea4303bf94bd4f5d78c5b8c83c1", + true, + true + ], + "meta": { + "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T20:37:52.576447033" + "timestamp": "2024-07-26T21:45:05.001670093" }, "amrfinderplus": { "content": [ @@ -127,6 +175,6 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-24T12:16:20.777384" + "timestamp": "2024-07-26T21:45:05.461977037" } } \ No newline at end of file From 30de9e7bfa851a61f91454fbd06d4b29c7d7d676 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 26 Jul 2024 21:58:57 +0200 Subject: [PATCH 318/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 24330abd..72667292 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -38,6 +38,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) - [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) +- [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz) ### `Dependencies` From 5fecc6aca706955786c8c0c98dd14ec1e13a356a Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 26 Jul 2024 22:03:12 +0200 Subject: [PATCH 319/341] Update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 72667292..73107227 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -38,7 +38,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) - [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) -- [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz) +- [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz, @jfy133) ### `Dependencies` From b8a7a490e2b6c933fc88a643fc0ce3578780b3b9 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Sat, 27 Jul 2024 08:31:27 +0200 Subject: [PATCH 320/341] Update argnorm nf-tests --- tests/test_preannotated.nf.test | 11 ++++---- tests/test_preannotated.nf.test.snap | 39 ++++++++++++++-------------- 2 files changed, 26 insertions(+), 24 deletions(-) diff --git a/tests/test_preannotated.nf.test b/tests/test_preannotated.nf.test index 3fef15e7..2577b779 100644 --- a/tests/test_preannotated.nf.test +++ b/tests/test_preannotated.nf.test @@ -131,11 +131,12 @@ nextflow_pipeline { ).match("argnorm_amrfinderplus") }, { assert snapshot( - path("$outputDir/arg/argnorm/deeparg/sample_1.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/sample_2.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/sample_3.normalized.tsv") + path("$outputDir/arg/argnorm/deeparg/sample_1.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_1.potential.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_2.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_2.potential.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_3.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/sample_3.potential.ARG.normalized.tsv") ).match("argnorm_deeparg") }, { assert snapshot( diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index d9caf331..a7368061 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -12,7 +12,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:05.149198437" + "timestamp": "2024-07-27T08:11:24.751995878" }, "ampir": { "content": [ @@ -27,7 +27,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:04.734040745" + "timestamp": "2024-07-27T08:11:24.436374797" }, "argnorm_amrfinderplus": { "content": [ @@ -39,7 +39,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:06.223887208" + "timestamp": "2024-07-27T08:11:25.55764618" }, "argnorm_abricate": { "content": [ @@ -51,7 +51,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:06.660966707" + "timestamp": "2024-07-27T08:23:32.486921338" }, "amplify": { "content": [ @@ -63,21 +63,22 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:04.791754969" + "timestamp": "2024-07-27T08:11:24.483855968" }, "argnorm_deeparg": { "content": [ - "sample_1.normalized.tsv:md5,f0d841aa87ee84b3aa949782c258aa16", - "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", - "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", - "sample_2.normalized.tsv:md5,a922864845c3a894fa8f5c43cf2e23dc", - "sample_3.normalized.tsv:md5,ad04eb4933cce0079b560e61ec728203" + "sample_1.ARG.normalized.tsv:md5,26aa409bfd0fc9096f2ac404760cc492", + "sample_1.potential.ARG.normalized.tsv:md5,d6732b4b9765bfa47e27ba673e24b6a4", + "sample_2.ARG.normalized.tsv:md5,1a19b894a7315aaae5f799e4539e6619", + "sample_2.potential.ARG.normalized.tsv:md5,b241e22f9116d8f518ba8526d52ac4dc", + "sample_3.ARG.normalized.tsv:md5,d40d387176649ce80827420fef6a0169", + "sample_3.potential.ARG.normalized.tsv:md5,f331efd21ea143c180a15ae56a5210d3" ], "meta": { "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:06.433664782" + "timestamp": "2024-07-27T08:23:32.446555281" }, "macrel": { "content": [ @@ -101,17 +102,17 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:04.826174258" + "timestamp": "2024-07-27T08:11:24.514344973" }, "hamronization": { "content": [ - "hamronization_combined_report.tsv:md5,9f134ea49883c38ef337a1bbc456f6b6" + "hamronization_combined_report.tsv:md5,de1d034a8ae98e249b6f61f9a519b7ee" ], "meta": { "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:06.017379481" + "timestamp": "2024-07-27T08:11:25.408635625" }, "abricate": { "content": [ @@ -123,7 +124,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:05.290954501" + "timestamp": "2024-07-27T08:11:24.87794287" }, "fargene": { "content": [ @@ -138,7 +139,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:05.814744625" + "timestamp": "2024-07-27T08:11:25.248986515" }, "rgi": { "content": [ @@ -150,7 +151,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:05.6254357" + "timestamp": "2024-07-27T08:11:25.117843821" }, "ampcombi": { "content": [ @@ -163,7 +164,7 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:05.001670093" + "timestamp": "2024-07-27T08:11:24.639509225" }, "amrfinderplus": { "content": [ @@ -175,6 +176,6 @@ "nf-test": "0.9.0", "nextflow": "24.04.3" }, - "timestamp": "2024-07-26T21:45:05.461977037" + "timestamp": "2024-07-27T08:11:24.994284774" } } \ No newline at end of file From fae88791abd63cdbaa3717f9122252998dae02e0 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Sat, 27 Jul 2024 10:27:16 +0200 Subject: [PATCH 321/341] Update md5sums (preannotated) --- tests/test_preannotated.nf.test.snap | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index a7368061..cbaa48d3 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -31,9 +31,9 @@ }, "argnorm_amrfinderplus": { "content": [ - "sample_1.normalized.tsv:md5,d5f2f858736b6e2785039625d4911099", - "sample_2.normalized.tsv:md5,fa68dcd336316ffe29c04225bd60641b", - "sample_3.normalized.tsv:md5,37021a78989a32c935b249d362ab4dc7" + "sample_1.normalized.tsv:md5,0a7f76ceb606ac46730a51dd57290768", + "sample_2.normalized.tsv:md5,602afce3ee0ee179855c848bd87208fe", + "sample_3.normalized.tsv:md5,d4fb8fbd890217eb4d667d7a4dd80c9b" ], "meta": { "nf-test": "0.9.0", @@ -106,7 +106,7 @@ }, "hamronization": { "content": [ - "hamronization_combined_report.tsv:md5,de1d034a8ae98e249b6f61f9a519b7ee" + "hamronization_combined_report.tsv:md5,bded2a60a7c2cb28ec35aa5cdcb85de5" ], "meta": { "nf-test": "0.9.0", From 02ed4eb52215e981abdec2f08233af89b5eecc62 Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Tue, 6 Aug 2024 10:52:14 +0000 Subject: [PATCH 322/341] Apply suggestions from code review MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Matthias Hörtenhuber --- assets/methods_description_template.yml | 2 +- assets/schema_input.json | 8 ++++---- docs/output.md | 10 ++++++---- docs/usage.md | 7 ++++--- nextflow.config | 8 ++++---- nextflow_schema.json | 6 ++---- 6 files changed, 21 insertions(+), 20 deletions(-) diff --git a/assets/methods_description_template.yml b/assets/methods_description_template.yml index 87a39964..f51e757f 100644 --- a/assets/methods_description_template.yml +++ b/assets/methods_description_template.yml @@ -3,7 +3,7 @@ description: "Suggested text and references to use when describing pipeline usag section_name: "nf-core/funcscan Methods Description" section_href: "https://github.com/nf-core/funcscan" plot_type: "html" -## Inject any metadata in the Nextflow '${workflow}' object +## Inject metadata in the Nextflow '${workflow}' object data: |

      Methods

       diff --git a/assets/schema_input.json b/assets/schema_input.json index 25efc523..62b4ece9 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -19,15 +19,15 @@ "format": "file-path", "exists": true, "pattern": "^\\S+\\.(fasta|fas|fna|fa)(\\.gz)?$", - "errorMessage": "Fasta file for reads must be provided, cannot contain spaces and must have extension '.fa.gz', '.fna.gz' or '.fasta.gz'", + "errorMessage": "Fasta file for reads must be provided, cannot contain spaces and must have extension `.fa.gz`, `.fna.gz` or `.fasta.gz`", "unique": true }, "protein": { "type": "string", "format": "file-path", "exists": true, - "pattern": "^\\S+\\.(faa)(\\.gz)?$", - "errorMessage": "Input file for peptide annotations has incorrect file format. File must end in .fasta, .faa", + "pattern": "^\\S+\\.(faa|fasta)(\\.gz)?$", + "errorMessage": "Input file for peptide annotations has incorrect file format. File must end in `.fasta` or `.faa`", "unique": true, "dependentRequired": ["gbk"] }, @@ -36,7 +36,7 @@ "format": "file-path", "exists": true, "pattern": "^\\S+\\.(gbk|gbff)(\\.gz)?$", - "errorMessage": "Input file for feature annotations has incorrect file format. File must end in .gbk or .gbff", + "errorMessage": "Input file for feature annotations has incorrect file format. File must end in `.gbk.gz` or `.gbff.gz`", "unique": true, "dependentRequired": ["protein"] } diff --git a/docs/output.md b/docs/output.md index 0c7407a7..08be618e 100644 --- a/docs/output.md +++ b/docs/output.md @@ -16,7 +16,7 @@ Furthermore, for reproducibility, versions of all software used in the run is pr The directories listed below will be created in the results directory (specified by the `--outdir` flag) after the pipeline has finished. All paths are relative to this top-level output directory. The default directory structure of nf-core/funcscan is: -```console +```tree results/ ├── taxonomic_classification/ | └── mmseqs_createtsv/ @@ -107,7 +107,11 @@ Output Summaries: ## Tool details -### Taxonomic classification tool +### Taxonomic classification tools + +[MMseqs2](#mmseqs2) + +#### MMseqs2
      Output files @@ -124,8 +128,6 @@ Output Summaries: [Pyrodigal](#pyrodigal), [Prodigal](#prodigal), [Prokka](#prokka), [Bakta](#bakta) -### Annotation tools - #### Prodigal
      diff --git a/docs/usage.md b/docs/usage.md index 2ed242d8..f58afa9a 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -25,7 +25,7 @@ To run any of the three screening workflows (AMP, ARG, and/or BGC) or taxonomic - `--run_bgc_screening` - `--run_taxa_classification` -When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. The exception is HMMsearch, which needs to be explicitly switched on and provided with HMM screening files (AMP and BGC workflows, see parameter documentation). For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. +When switched on, all tools of the given workflow will be run by default. If you don't need specific tools, you can explicitly skip them. The exception is HMMsearch, which needs to be explicitly switched on and provided with HMM screening files (AMP and BGC workflows, see [parameter documentation](/funcscan/parameters)). For the taxonomic classification, MMseqs2 is currently the only tool implemented in the pipline. **Example:** You want to run AMP and ARG screening but you don't need the DeepARG tool of the ARG workflow and the Macrel tool of the AMP workflow. Your command would be: @@ -159,7 +159,7 @@ nf-core/funcscan allows screening of sequences for functional genes associated w This requires supplying a list of HMM files ending in `.hmm`, that have models for the particular molecule(s) or BGCs you are interested in. You can download these files from places such as [PFAM](https://www.ebi.ac.uk/interpro/download/Pfam/) for antimicrobial peptides (AMP), or the antiSMASH GitHub repository for [biosynthetic gene cluster](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/data) related HMMs, or create them yourself. -You should place all HMMs in a directory, supply them to the AMP or BGC workflow and switch hmmsearch on like: +You should place all HMMs in a directory, supply them to the AMP or BGC workflow and switch hmmsearch on: ```bash --amp_run_hmmsearch --amp_hmmsearch_models "////*.hmm" @@ -233,7 +233,7 @@ To obtain a local version of the database:
      AMR related files in the database folder -```console +```tree / ├── AMR_CDS.* ├── AMR_DNA-Campylobacter.* @@ -286,6 +286,7 @@ You can then supply the path to resulting database directory with: Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_db_version` along with the version number so hAMRonization will correctly display the database version in the summary report. + :::info The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: diff --git a/nextflow.config b/nextflow.config index 152f7308..dea546e0 100644 --- a/nextflow.config +++ b/nextflow.config @@ -13,10 +13,10 @@ params { input = null // MultiQC options - multiqc_config = null - multiqc_title = null - multiqc_logo = null - max_multiqc_email_size = '25.MB' + multiqc_config = null + multiqc_title = null + multiqc_logo = null + max_multiqc_email_size = '25.MB' multiqc_methods_description = null // Boilerplate options diff --git a/nextflow_schema.json b/nextflow_schema.json index 720feba3..f290850f 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -77,7 +77,7 @@ "run_taxa_classification": { "type": "boolean", "description": "Activates the taxonomic classification of input nucleotide sequences.", - "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by default) if the input nucleotide sequences represent a single known genome or *nf-core/mag* was run beforehand. Turning on this flag relatively decreases the pipeline speed and requires >8GB RAM. Due to the size of the resulting table, the final complete summary is in a zipped format.", + "help_text": "This flag turns on the taxonomic classification of input nucleotide sequences. The taxonomic annotations should be turned on if the input metagenomes' bacterial sources are unknown, which can help identify the source of the AMP, BGC or ARG hit obtained for laboratory experiments. This flag should be turned off (which is by default) if the input nucleotide sequences represent a single known genome or *nf-core/mag* was run beforehand. Turning on this flag relatively decreases the pipeline speed and requires >8GB RAM. Due to the size of the resulting table, the final summary is in a zipped format.", "fa_icon": "fas fa-check-circle" }, "taxa_classification_tool": { @@ -227,8 +227,6 @@ "type": "boolean", "description": "Use the default genome-length optimised mode (rather than the metagenome mode).", "help_text": "By default, Bakta's `--meta` mode is used in the pipeline to improve the gene prediction of highly fragmented metagenomes.\n\nBy specifying this parameter Bakta will instead use its default mode that is optimised for singular 'complete' genome sequences.\n\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n> Modifies tool parameter(s):\n> - BAKTA: `--meta`", - "minimum": 1, - "maximum": 25, "fa_icon": "fas fa-dna" }, "annotation_bakta_mincontiglen": { @@ -665,7 +663,7 @@ "type": "integer", "default": 60, "description": "Assign the number of codons used to look for stop codons, upstream and downstream of the AMP hit.", - "help_text": "This assigns the length of the window size required to look for stop codons downstream and upstream of the CDS hits. In the default case, it looks 10 codons downstream and upstream of the AMP hit and reports whether a stop codon was found.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_stop_codon`", + "help_text": "This assigns the length of the window size required to look for stop codons downstream and upstream of the CDS hits. In the default case, it looks 60 codons downstream and upstream of the AMP hit and reports whether a stop codon was found.\n\n> Modifies tool parameter(s):\n> - AMPCOMBI: `--window_size_stop_codon`", "fa_icon": "fas fa-stop-circle" }, "amp_ampcombi_parsetables_windowtransport": { From c08b29ff331bbfe1173d1b6322c8ada33490467c Mon Sep 17 00:00:00 2001 From: jasmezz Date: Thu, 8 Aug 2024 15:22:47 +0200 Subject: [PATCH 323/341] Apply suggestions from code review --- README.md | 2 +- docs/images/funcscan_metro_workflow.png | Bin 541300 -> 544852 bytes docs/images/funcscan_metro_workflow.svg | 64 +++++++++++------------- nextflow_schema.json | 2 + 4 files changed, 31 insertions(+), 37 deletions(-) diff --git a/README.md b/README.md index 99c88028..d5c9fcda 100644 --- a/README.md +++ b/README.md @@ -89,7 +89,7 @@ nf-core/funcscan was originally written by Jasmin Frangenberg, Anan Ibrahim, Lou We thank the following people for their extensive assistance in the development of this pipeline: -Rosa Herbst, Martin Klapper. +Adam Talbot, Alexandru Mizeranschi, Hugo Tavares, Júlia Mir Pedrol, Martin Klapper, Mehrdad Jaberi, Robert Syme, Rosa Herbst, Vedanth Ramji, @Microbion. ## Contributions and Support diff --git a/docs/images/funcscan_metro_workflow.png b/docs/images/funcscan_metro_workflow.png index 163a7cf2a667e484c9b768655e611642a4824ded..7fda27569626cf0e1f20293e1c817c3d6dc1c48d 100644 GIT binary patch literal 544852 zcmeEug~Rz3;tOTIL`1lY8)61*rMM<>ENXjELn&l)d zm%>M*lFf3H&8+DJ+gYFGJ?fX9}?A*WJyC2KM`R|_# zGQ2ANuOCC3!hePN@An+*{_pGlZ|(kN75`@_|K}CIi6}lH3}7fhG7BcAy4`t6xpvzN zeTtgIirCn>u8TblddwE?l5JWQ@u$!Ku=@PqV(prsNbLtNQW8Ng44E9ZpKa{>Fdl?! zv^gRFYuA|ETTRywGE|u?T1|5uzk2Sz>vSLcjOSc^I9Vg(a)XfMz-qWjHm~Ngd4&)_jlZqp0X=zbyVW6k=&2Ou^m4&p{+*<0UP4EBtv-jQZ zp`I>Ccu^@kfX95lH{!5~HpXpn=?X>Nsrw`c&oTPXKmPp~i&7Kbc+X>GV&+$7eq0=J z(wBWVRD61Brl%#^+WO+pKRxI6Bk&@=mv*O54xY|7=bCRXAV>IYs=2r-e)&lRsfQRY zd~~iU)_ozhWTEaLyfC!A>Em=P9q9o8CkJ@pc}DNu48Kt)aO 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zL($&&Ut3iHi~qfhk`p=I(dNGvWwK1ZvcrGv3{+6q=g{2bKcD8?Zx*wX`@jFcxs(3A zX#e>y;}0qR-xGVtH?k8zjnA1iSnwO6oR{|uGLg1)t0wm NY-BR=qTxdC{}1?;t55&{ diff --git a/docs/images/funcscan_metro_workflow.svg b/docs/images/funcscan_metro_workflow.svg index 12c3054d..c9d291fb 100644 --- a/docs/images/funcscan_metro_workflow.svg +++ b/docs/images/funcscan_metro_workflow.svg @@ -7,7 +7,7 @@ viewBox="0 0 359.99999 155.00001" version="1.1" id="svg6205" - inkscape:version="1.3.2 (091e20e, 2023-11-25)" + inkscape:version="1.3.2 (1:1.3.2+202311252150+091e20ef0f)" sodipodi:docname="funcscan_metro_workflow.svg" xml:space="preserve" inkscape:export-filename="funcscan_metro_workflow.png" @@ -29,13 +29,13 @@ showgrid="false" borderlayer="true" showborder="true" - inkscape:zoom="1" - inkscape:cx="596" - inkscape:cy="286.5" - inkscape:window-width="1920" - inkscape:window-height="1043" + inkscape:zoom="1.4142136" + inkscape:cx="678.1154" + inkscape:cy="304.76302" + inkscape:window-width="1440" + inkscape:window-height="873" inkscape:window-x="0" - inkscape:window-y="0" + inkscape:window-y="300" inkscape:window-maximized="1" inkscape:current-layer="layer1" showguides="false">DeepBGCModifies tool parameter(s):\n> - fARGene: `--hmm-model`", "fa_icon": "fas fa-layer-group" From 1e87c48b6f981acdb551e53e960453c860df6501 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 9 Aug 2024 12:26:28 +0200 Subject: [PATCH 324/341] Apply suggestions from code review --- CHANGELOG.md | 2 +- workflows/funcscan.nf | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2afc887f..088828f7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -33,7 +33,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#392](https://github.com/nf-core/funcscan/pull/392) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) - [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) -- [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) +- **BREAKING CHANGE:** [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf index 51fe138d..07e0a3d8 100644 --- a/workflows/funcscan.nf +++ b/workflows/funcscan.nf @@ -105,13 +105,13 @@ workflow FUNCSCAN { if ( params.run_bgc_screening ){ SEQKIT_SEQ ( ch_intermediate_input.fastas.map{meta, fasta, faa, gbk -> [ meta, fasta ]} ) ch_input_for_annotation = ch_intermediate_input.fastas - .map { meta, fasta, protein, gbk -> [ meta, fasta ] } - .mix( SEQKIT_SEQ.out.fastx.map{ meta, fasta -> [ meta + [category: 'long'], fasta ] } ) - .filter { - meta, fasta -> - if ( fasta != [] && fasta.isEmpty() ) log.warn("[nf-core/funcscan] Sample ${meta.id} does not have contigs longer than ${params.bgc_mincontiglength} bp. Will not be screened for BGCs.") - !fasta.isEmpty() - } + .map { meta, fasta, protein, gbk -> [ meta, fasta ] } + .mix( SEQKIT_SEQ.out.fastx.map{ meta, fasta -> [ meta + [category: 'long'], fasta ] } ) + .filter { + meta, fasta -> + if ( fasta != [] && fasta.isEmpty() ) log.warn("[nf-core/funcscan] Sample ${meta.id} does not have contigs longer than ${params.bgc_mincontiglength} bp. Will not be screened for BGCs.") + !fasta.isEmpty() + } ch_versions = ch_versions.mix( SEQKIT_SEQ.out.versions ) } else { ch_input_for_annotation = ch_intermediate_input.fastas.map { meta, fasta, protein, gbk -> [ meta, fasta ] } From 04195adca3f24cc22b15ed23385a9d63ecb25ceb Mon Sep 17 00:00:00 2001 From: jasmezz Date: Fri, 9 Aug 2024 15:18:12 +0200 Subject: [PATCH 325/341] Apply suggestions from code review (changelog) --- CHANGELOG.md | 25 +++++++++++++++++++++++-- 1 file changed, 23 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 088828f7..4a9cf09b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,29 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.0.0 - [2024-07] +## v2.0.0 - [2024-08] + +### `Breaking change` + +[#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent, skip hmmsearch by default. (by @jasmezz) + +| Old parameter | New parameter | +| ------------------------------------------------ | --------------------------------------- | +| `annotation_bakta_db_localpath` | `annotation_bakta_db` | +| `arg_abricate_db` | `arg_abricate_db_id` | +| `arg_abricate_localdbdir` | `arg_abricate_db` | +| `arg_deeparg_data` | `arg_deeparg_db` | +| `arg_deeparg_data_version` | `arg_deeparg_db_version` | +| `arg_rgi_database` | `arg_rgi_db` | +| `bgc_antismash_databases` | `bgc_antismash_db` | +| `bgc_antismash_installationdirectory` | `bgc_antismash_installdir` | +| `bgc_deepbgc_database` | `bgc_deepbgc_db` | +| `save_databases` | `save_db` | +| `taxa_classification_mmseqs_databases_localpath` | `taxa_classification_mmseqs_db` | +| `taxa_classification_mmseqs_databases_id` | `taxa_classification_mmseqs_db_id` | +| `taxa_classification_mmseqs_databases_savetmp` | `taxa_classification_mmseqs_db_savetmp` | +| `amp_skip_hmmsearch` | `amp_run_hmmsearch` | +| `bgc_skip_hmmsearch` | `bgc_run_hmmsearch` | ### `Added` @@ -33,7 +55,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#392](https://github.com/nf-core/funcscan/pull/392) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) - [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) -- **BREAKING CHANGE:** [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent. (by @jasmezz) - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) From 9c34d48a9015fd3158ab85ff1fc0e213366c5cbb Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 12 Aug 2024 13:47:06 +0200 Subject: [PATCH 326/341] Update hamronization fargene input channel, optimize fargene publish_dir --- conf/modules.config | 4 ++-- docs/output.md | 2 +- subworkflows/local/arg.nf | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 28a74a28..96b1eb98 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -279,13 +279,13 @@ process { path: { "${params.outdir}/arg/fargene/${meta.id}" }, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, - pattern: "*/{predictedGenes,retrievedFragments}/*" + pattern: "*/{hmmsearchresults,predictedGenes,retrievedFragments}/*" ], [ path: { "${params.outdir}/arg/fargene/${meta.id}/" }, mode: params.publish_dir_mode, saveAs: { filename -> filename.equals('versions.yml') ? null : filename }, - pattern: "*/{hmmsearchresults,tmpdir}/*", + pattern: "*/{tmpdir}/*", enabled: params.arg_fargene_savetmpfiles ] ] diff --git a/docs/output.md b/docs/output.md index 08be618e..9f71278a 100644 --- a/docs/output.md +++ b/docs/output.md @@ -327,7 +327,7 @@ Output Summaries: - `fargene/` - `fargene_analysis.log`: logging output that fARGene produced during its run - `/`: - - `hmmsearchresults/`: output from intermediate hmmsearch step (only if `--arg_fargene_savetmpfiles` supplied) + - `hmmsearchresults/`: output from intermediate hmmsearch step - `predictedGenes/`: - `*-filtered.fasta`: nucleotide sequences of predicted ARGs - `*-filtered-peptides.fasta`: amino acid sequences of predicted ARGs diff --git a/subworkflows/local/arg.nf b/subworkflows/local/arg.nf index 8761109e..81dffb72 100644 --- a/subworkflows/local/arg.nf +++ b/subworkflows/local/arg.nf @@ -85,7 +85,7 @@ workflow ARG { // Reporting // Note: currently hardcoding versions, has to be updated with every fARGene-update - HAMRONIZATION_FARGENE( FARGENE.out.hmm.transpose(), 'tsv', '0.1', '0.1' ) + HAMRONIZATION_FARGENE( FARGENE.out.hmm_genes.transpose(), 'tsv', '0.1', '0.1' ) ch_versions = ch_versions.mix( HAMRONIZATION_FARGENE.out.versions ) ch_input_to_hamronization_summarize = ch_input_to_hamronization_summarize.mix( HAMRONIZATION_FARGENE.out.tsv ) } From 8f16bd79e345ec11a83fcc3da54fd7f14a2dd881 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Mon, 12 Aug 2024 13:54:23 +0200 Subject: [PATCH 327/341] Update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4a9cf09b..c23ad5d7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -60,6 +60,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) - [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) - [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz, @jfy133) +- [#411](https://github.com/nf-core/funcscan/pull/411) Optimised hAMRonization input: only required gene annotations from fARGene output are parsed. (by @jasmezz) ### `Dependencies` From 30417bf3518ccdc5b06b3e66d68f73a310bf80d0 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Mon, 12 Aug 2024 19:01:39 +0200 Subject: [PATCH 328/341] Update fargene module --- modules.json | 12 +- modules/nf-core/fargene/main.nf | 32 +- modules/nf-core/fargene/meta.yml | 6 +- modules/nf-core/fargene/tests/main.nf.test | 61 ++-- .../nf-core/fargene/tests/main.nf.test.snap | 275 +++++++++++++++++- 5 files changed, 353 insertions(+), 33 deletions(-) diff --git a/modules.json b/modules.json index c50f5186..21bc54fa 100644 --- a/modules.json +++ b/modules.json @@ -55,6 +55,11 @@ "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"] }, + "argnorm": { + "branch": "master", + "git_sha": "e4fc46af5ec30070e6aef780aba14f89a28caa88", + "installed_by": ["modules"] + }, "bakta/bakta": { "branch": "master", "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", @@ -87,7 +92,7 @@ }, "fargene": { "branch": "master", - "git_sha": "a7231cbccb86535529e33859e05d19ac93f3ea04", + "git_sha": "9cf6f5e4ad9cc11a670a94d56021f1c4f9a91ec1", "installed_by": ["modules"] }, "gecco/run": { @@ -205,11 +210,6 @@ "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", "installed_by": ["modules"], "patch": "modules/nf-core/untar/untar.diff" - }, - "argnorm": { - "branch": "master", - "git_sha": "e4fc46af5ec30070e6aef780aba14f89a28caa88", - "installed_by": ["modules"] } } }, diff --git a/modules/nf-core/fargene/main.nf b/modules/nf-core/fargene/main.nf index b2feb86a..42aa2ca2 100644 --- a/modules/nf-core/fargene/main.nf +++ b/modules/nf-core/fargene/main.nf @@ -17,6 +17,7 @@ process FARGENE { tuple val(meta), path("*.log") , emit: log tuple val(meta), path("${prefix}/results_summary.txt") , emit: txt tuple val(meta), path("${prefix}/hmmsearchresults/*.out") , optional: true, emit: hmm + tuple val(meta), path("${prefix}/hmmsearchresults/retrieved-*.out") , optional: true, emit: hmm_genes tuple val(meta), path("${prefix}/predictedGenes/predicted-orfs.fasta") , optional: true, emit: orfs tuple val(meta), path("${prefix}/predictedGenes/predicted-orfs-amino.fasta") , optional: true, emit: orfs_amino tuple val(meta), path("${prefix}/predictedGenes/retrieved-contigs.fasta") , optional: true, emit: contigs @@ -24,7 +25,7 @@ process FARGENE { tuple val(meta), path("${prefix}/predictedGenes/*filtered.fasta") , optional: true, emit: filtered tuple val(meta), path("${prefix}/predictedGenes/*filtered-peptides.fasta") , optional: true, emit: filtered_pept tuple val(meta), path("${prefix}/retrievedFragments/all_retrieved_*.fastq") , optional: true, emit: fragments - tuple val(meta), path("${prefix}/retrievedFragments/retrievedFragments/trimmedReads/*.fasta"), optional: true, emit: trimmed + tuple val(meta), path("${prefix}/retrievedFragments/trimmedReads/*.fasta") , optional: true, emit: trimmed tuple val(meta), path("${prefix}/spades_assembly/*") , optional: true, emit: spades tuple val(meta), path("${prefix}/tmpdir/*.fasta") , optional: true, emit: metagenome tuple val(meta), path("${prefix}/tmpdir/*.out") , optional: true, emit: tmp @@ -50,4 +51,33 @@ process FARGENE { fargene: $VERSION END_VERSIONS """ + + stub: + def args = task.ext.args ?: '' + prefix = task.ext.prefix ?: "${meta.id}" + def VERSION = '0.1' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions. + """ + touch ${prefix}.log + mkdir -p ${prefix}/{hmmsearchresults,predictedGenes,retrievedFragments} + mkdir -p ${prefix}/retrievedFragments/trimmedReads/ + + touch ${prefix}/results_summary.txt + touch ${prefix}/hmmsearchresults/retrieved-${prefix}.out + touch ${prefix}/hmmsearchresults/${prefix}.out + touch ${prefix}/predictedGenes/predicted-orfs.fasta + touch ${prefix}/predictedGenes/predicted-orfs-amino.fasta + touch ${prefix}/predictedGenes/retrieved-contigs.fasta + touch ${prefix}/predictedGenes/retrieved-contigs-peptides.fasta + touch ${prefix}/predictedGenes/${prefix}-filtered.fasta + touch ${prefix}/predictedGenes/${prefix}-filtered-peptides.fasta + touch ${prefix}/retrievedFragments/all_retrieved_${prefix}.fastq + touch ${prefix}/retrievedFragments/trimmedReads/${prefix}.fasta + + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + fargene: $VERSION + END_VERSIONS + """ + } diff --git a/modules/nf-core/fargene/meta.yml b/modules/nf-core/fargene/meta.yml index 8f1540b1..9fc5ce0f 100644 --- a/modules/nf-core/fargene/meta.yml +++ b/modules/nf-core/fargene/meta.yml @@ -46,8 +46,12 @@ output: pattern: "*.{txt}" - hmm: type: file - description: output from hmmsearch + description: output from hmmsearch (both single gene annotations + contigs) pattern: "*.{out}" + - hmm_genes: + type: file + description: output from hmmsearch (single gene annotations only) + pattern: "retrieved-*.{out}" - orfs: type: file description: open reading frames (ORFs) diff --git a/modules/nf-core/fargene/tests/main.nf.test b/modules/nf-core/fargene/tests/main.nf.test index 4e2c5353..924405c6 100644 --- a/modules/nf-core/fargene/tests/main.nf.test +++ b/modules/nf-core/fargene/tests/main.nf.test @@ -9,23 +9,52 @@ nextflow_process { tag "fargene" tag "gunzip" + setup { + + run("GUNZIP") { + script "../../gunzip/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + ]) + """ + } + } + } + test("fargene - bacteroides fragilis - contigs.fa.gz") { - setup { - - run("GUNZIP") { - script "../../gunzip/main.nf" - process { - """ - input[0] = Channel.fromList([ - tuple([ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) - ]) - """ + when { + process { + """ + input[0] = GUNZIP.out.gunzip + input[1] = 'class_a' + """ + } + } + + then { + assertAll { + { assert process.success } + { assert snapshot( + process.out.txt, + path(process.out.log[0][1]).readLines().last().contains("Output can be found in"), + path(process.out.hmm[0][1]).readLines().last().contains("[ok]"), + file(process.out.tmp[0][1].find { file(it).name == "tmp.out" }).readLines().last().contains("[ok]"), + process.out.versions + ).match() } } } + } + + test("fargene - bacteroides fragilis - contigs.fa.gz - stub") { + + options "-stub" + when { process { """ @@ -36,12 +65,10 @@ nextflow_process { } then { - assertAll( - { assert process.success }, - { assert snapshot(process.out.versions).match("versions") }, - { assert snapshot(process.out.txt).match("txt") }, - { assert path(process.out.log.get(0).get(1)).exists() }, - ) + assertAll { + { assert process.success } + { assert snapshot(process.out).match() } + } } } diff --git a/modules/nf-core/fargene/tests/main.nf.test.snap b/modules/nf-core/fargene/tests/main.nf.test.snap index 0e28de41..54724f1b 100644 --- a/modules/nf-core/fargene/tests/main.nf.test.snap +++ b/modules/nf-core/fargene/tests/main.nf.test.snap @@ -1,5 +1,262 @@ { - "txt": { + "fargene - bacteroides fragilis - contigs.fa.gz - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "results_summary.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "10": [ + [ + { + "id": "test", + "single_end": false + }, + "all_retrieved_test.fastq:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "11": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "12": [ + + ], + "13": [ + + ], + "14": [ + + ], + "15": [ + "versions.yml:md5,a146d432794c87b5850fb7c4cbee11fc" + ], + "2": [ + [ + { + "id": "test", + "single_end": false + }, + [ + "retrieved-test.out:md5,d41d8cd98f00b204e9800998ecf8427e", + "test.out:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "3": [ + [ + { + "id": "test", + "single_end": false + }, + "retrieved-test.out:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "4": [ + [ + { + "id": "test", + "single_end": false + }, + "predicted-orfs.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "5": [ + [ + { + "id": "test", + "single_end": false + }, + "predicted-orfs-amino.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "6": [ + [ + { + "id": "test", + "single_end": false + }, + "retrieved-contigs.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "7": [ + [ + { + "id": "test", + "single_end": false + }, + "retrieved-contigs-peptides.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "8": [ + [ + { + "id": "test", + "single_end": false + }, + "test-filtered.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "9": [ + [ + { + "id": "test", + "single_end": false + }, + "test-filtered-peptides.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "contigs": [ + [ + { + "id": "test", + "single_end": false + }, + "retrieved-contigs.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "contigs_pept": [ + [ + { + "id": "test", + "single_end": false + }, + "retrieved-contigs-peptides.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "filtered": [ + [ + { + "id": "test", + "single_end": false + }, + "test-filtered.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "filtered_pept": [ + [ + { + "id": "test", + "single_end": false + }, + "test-filtered-peptides.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "fragments": [ + [ + { + "id": "test", + "single_end": false + }, + "all_retrieved_test.fastq:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "hmm": [ + [ + { + "id": "test", + "single_end": false + }, + [ + "retrieved-test.out:md5,d41d8cd98f00b204e9800998ecf8427e", + "test.out:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "hmm_genes": [ + [ + { + "id": "test", + "single_end": false + }, + "retrieved-test.out:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "log": [ + [ + { + "id": "test", + "single_end": false + }, + "test.log:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "metagenome": [ + + ], + "orfs": [ + [ + { + "id": "test", + "single_end": false + }, + "predicted-orfs.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "orfs_amino": [ + [ + { + "id": "test", + "single_end": false + }, + "predicted-orfs-amino.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "spades": [ + + ], + "tmp": [ + + ], + "trimmed": [ + [ + { + "id": "test", + "single_end": false + }, + "test.fasta:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "txt": [ + [ + { + "id": "test", + "single_end": false + }, + "results_summary.txt:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,a146d432794c87b5850fb7c4cbee11fc" + ] + } + ], + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-12T15:08:54.830926802" + }, + "fargene - bacteroides fragilis - contigs.fa.gz": { "content": [ [ [ @@ -9,16 +266,18 @@ }, "results_summary.txt:md5,690d351cfc52577263ef4cfab1c81f50" ] - ] - ], - "timestamp": "2023-11-28T16:42:10.29998128" - }, - "versions": { - "content": [ + ], + true, + true, + true, [ "versions.yml:md5,a146d432794c87b5850fb7c4cbee11fc" ] ], - "timestamp": "2023-11-28T16:42:10.290144568" + "meta": { + "nf-test": "0.9.0", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-12T15:24:49.384451483" } } \ No newline at end of file From 272905bed8f55515c20eae2799a658e4d9cf5ec0 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Tue, 13 Aug 2024 11:31:50 +0200 Subject: [PATCH 329/341] Tweak CHANGELOG --- CHANGELOG.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index c23ad5d7..0cad94d0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,7 +7,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Breaking change` -[#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent, skip hmmsearch by default. (by @jasmezz) +- [#391](https://github.com/nf-core/funcscan/pull/391) Made all "database" parameter names consistent, skip hmmsearch by default. (by @jasmezz) | Old parameter | New parameter | | ------------------------------------------------ | --------------------------------------- | @@ -27,6 +27,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | `amp_skip_hmmsearch` | `amp_run_hmmsearch` | | `bgc_skip_hmmsearch` | `bgc_run_hmmsearch` | +- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformatted the output of `hamronization/summarize` module. (by @darcy220606) +- [#411](https://github.com/nf-core/funcscan/pull/411) Optimised hAMRonization input: only high-quality hits from fARGene output are reported. (by @jasmezz, @jfy133) + ### `Added` - [#322](https://github.com/nf-core/funcscan/pull/322) Updated all modules: introduce environment.yml files. (by @jasmezz) @@ -44,7 +47,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Fixed` -- [#343](https://github.com/nf-core/funcscan/pull/343) Standardized the resulting workflow summary tables to always start with 'sample_id\tcontig_id\t..'. Reformatted the output of `hamronization/summarize` module. (by @darcy220606) - [#348](https://github.com/nf-core/funcscan/pull/348) Updated samplesheet for pipeline tests to 'samplesheet_reduced.csv' with smaller datasets to reduce resource consumption. Updated prodigal module to fix pigz issue. Removed `tests/` from `.gitignore`. (by @darcy220606) - [#362](https://github.com/nf-core/funcscan/pull/362) Save annotations from bakta in subdirectories per sample. (by @jasmezz) - [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) @@ -53,14 +55,12 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) - [#392](https://github.com/nf-core/funcscan/pull/392) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) -- [#394](https://github.com/nf-core/funcscan/pull/394) Fixed BGC input channel: pre-annotated input is picked up correctly now. (by @jfy133, @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) - [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) - [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz, @jfy133) -- [#411](https://github.com/nf-core/funcscan/pull/411) Optimised hAMRonization input: only required gene annotations from fARGene output are parsed. (by @jasmezz) ### `Dependencies` From 56278bd57be507400cbd37bb009c1a56a25e1844 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Tue, 13 Aug 2024 14:25:50 +0200 Subject: [PATCH 330/341] Update nf-test as we reduce number of fargene hits --- tests/test_preannotated.nf.test.snap | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_preannotated.nf.test.snap b/tests/test_preannotated.nf.test.snap index cbaa48d3..b1843ff4 100644 --- a/tests/test_preannotated.nf.test.snap +++ b/tests/test_preannotated.nf.test.snap @@ -106,13 +106,13 @@ }, "hamronization": { "content": [ - "hamronization_combined_report.tsv:md5,bded2a60a7c2cb28ec35aa5cdcb85de5" + "hamronization_combined_report.tsv:md5,69a16cdf66a817c2ed1a725ecce02d5b" ], "meta": { - "nf-test": "0.9.0", - "nextflow": "24.04.3" + "nf-test": "0.8.4", + "nextflow": "24.04.4" }, - "timestamp": "2024-07-27T08:11:25.408635625" + "timestamp": "2024-08-13T14:22:38.851885764" }, "abricate": { "content": [ From 16c8ab6a2de03e7c61068a336772cb6a1e7f5dc5 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 14 Aug 2024 09:41:01 +0200 Subject: [PATCH 331/341] Improve documenation for all download help --- docs/usage.md | 154 ++++++++++++++++++++++++++++++++++++-------------- 1 file changed, 112 insertions(+), 42 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index f58afa9a..06d31b51 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -44,6 +44,31 @@ work # Directory containing temporary files required for the run # Other nextflow hidden files, eg. history of pipeline runs and old logs ``` +If you wish to repeatedly use the same parameters for multiple runs, rather than specifying each flag in the command, you can specify these in a params file. + +Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. + +:::warning +Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). +::: + +The above pipeline run specified with a params file in yaml format: + +```bash +nextflow run nf-core/funcscan -profile docker -params-file params.yaml +``` + +with `params.yaml` containing: + +```yaml +input: './samplesheet.csv' +outdir: './results/' +genome: 'GRCh37' +<...> +``` + +You can also generate such `YAML`/`JSON` files via [nf-core/launch](https://nf-co.re/launch). + ## Samplesheet input nf-core/funcscan takes FASTA files as input, typically contigs or whole genome sequences. To supply these to the pipeline, you will need to create a samplesheet with information about the samples you would like to analyse. Use this parameter to specify its location. @@ -135,7 +160,19 @@ As a reference, we will describe below where and how you can obtain databases an nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka. -To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). +To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db`. +The full or light Bakta database must be downloaded from the Bakta Zenodo archive. + +You can do this by installing via conda and using the dedicated command + +```bash +conda create -n bakta -c bioconda bakta +conda activate bakta + +bakta_db download --output +``` + +Alternatively, you can manually download the filesvia the links of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). Once downloaded this must be untarred: @@ -157,7 +194,8 @@ The flag `--save_db` saves the pipeline-downloaded databases in your results dir nf-core/funcscan allows screening of sequences for functional genes associated with various natural product types via Hidden Markov Models (HMMs) using hmmsearch. -This requires supplying a list of HMM files ending in `.hmm`, that have models for the particular molecule(s) or BGCs you are interested in. You can download these files from places such as [PFAM](https://www.ebi.ac.uk/interpro/download/Pfam/) for antimicrobial peptides (AMP), or the antiSMASH GitHub repository for [biosynthetic gene cluster](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/data) related HMMs, or create them yourself. +This requires supplying a list of HMM files ending in `.hmm`, that have models for the particular molecule(s) or BGCs you are interested in. +You can download these files from places such as [PFAM](https://www.ebi.ac.uk/interpro/download/Pfam/) for antimicrobial peptides (AMP), or the antiSMASH GitHub repository for [biosynthetic gene cluster](https://github.com/antismash/antismash/tree/master/antismash/detection/hmm_detection/data) related HMMs, or create them yourself. You should place all HMMs in a directory, supply them to the AMP or BGC workflow and switch hmmsearch on: @@ -171,14 +209,27 @@ Ensure to wrap this path in double quotes if using an asterisk, to ensure Nextfl ### AMPcombi -For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: +For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database, and modifies the files for aligning the AMP hits in the AMP workflow. + +nf-core/funcscan currently provides a python3 helper script to do these steps. + +```bash +mkdir -p ampcombi/amp_ref_database +cd ampcombi/ +wget https://github.com/nf-core/funcscan/raw//bin/ampcombi_download.py +python3 ampcombi_download.py +``` + +However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). +This can then be passed to the pipeline with: ```bash --amp_ampcombi_db '/// ``` :::warning -The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. +The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. +This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. ::: ### Abricate @@ -227,8 +278,16 @@ nf-core/funcscan will download this database for you, unless the path to a local To obtain a local version of the database: -1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). -2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2024-01-31.1/`). +1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). + To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). + + ```bash + conda create -n amrfinderplus -c bioconda ncbi-amrfinderplus=3.12.8 + conda activate amrfinderplus + ``` + +2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). + It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2024-01-31.1/`).

      AMR related files in the database folder @@ -269,6 +328,12 @@ nf-core/funcscan can download this database for you, however it is very slow and You can either: 1. Install DeepARG from [bioconda](https://bioconda.github.io/recipes/deeparg/README.html?highlight=deeparg) + + ```bash + conda create -n deeparg -c bioconda deeparg + conda activate deeparg + ``` + 2. Run `deeparg download_data -o ////` Or download the files directly from @@ -284,19 +349,29 @@ You can then supply the path to resulting database directory with: --arg_deeparg_db '/////' ``` -Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_db_version` along -with the version number so hAMRonization will correctly display the database version in the summary report. +Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_db_version` along with the version number so hAMRonization will correctly display the database version in the summary report. :::info -The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. +You can then move these to a central cache directory of your choice for re-use in the future. ::: ### RGI -RGI requires the database CARD which can be downloaded by nf-core/funcscan or supplied by the user manually. To download and supply the database yourself, do: +RGI requires the database CARD which can be downloaded by nf-core/funcscan or supplied by the user manually. +To download and supply the database yourself, do: 1. Download [CARD](https://card.mcmaster.ca/latest/data) -2. Extract the archive. + + ```bash + wget https://card.mcmaster.ca/latest/data + ``` + +2. Extract the (`.tar.bz2`) archive. + + ```bash + tar -xjvf data + ``` You can then supply the path to resulting database directory with: @@ -305,7 +380,8 @@ You can then supply the path to resulting database directory with: ``` :::info -The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. +You can then move these to a central cache directory of your choice for re-use in the future. ::: ### antiSMASH @@ -318,8 +394,14 @@ The same applies for the antiSMASH installation directory, which is also a requi To supply the database directories to the pipeline: -1. Install antiSMASH from [bioconda](https://bioconda.github.io/recipes/antismash-lite/README.html) -2. Run `download-antismash-databases` +1. Install antiSMASH from [bioconda](https://bioconda.github.io/recipes/antismash-lite/README.html) (To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release - check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`) + + ```bash + conda create -n antismash-lite -c bioconda antismash-lite + conda activate antismash-lite + ``` + +2. Run the following command `download-antismash-databases`. Use `--database-dir` to specify a new location. 3. You can then supply the paths to the resulting databases and the whole installation directory with: ```bash @@ -327,7 +409,8 @@ To supply the database directories to the pipeline: --bgc_antismash_installdir '/////' ``` -Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. +Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). +If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. :::info The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. @@ -339,9 +422,21 @@ If installing with conda, the installation directory will be `lib/python3.10/sit ### DeepBGC -DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. +DeepBGC relies on trained models and Pfams to run its analysis. +nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. + +Alternatively, you downloaded the database locally with: + +```bash +conda create -n deepbgc -c bioconda deepbgc +conda activate deepbgc +export DEEPBGC_DOWNLOADS_DIR= +deepbgc download + +```` -Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_db ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: +You can then indicate the path to the database folder in the pipeline with `--bgc_deepbgc_db ///`. +The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: ```console deepbgc_db/ @@ -354,31 +449,6 @@ deepbgc_db/ └── myDetectors*.pkl ``` -If you wish to repeatedly use the same parameters for multiple runs, rather than specifying each flag in the command, you can specify these in a params file. - -Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. - -:::warning -Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). -::: - -The above pipeline run specified with a params file in yaml format: - -```bash -nextflow run nf-core/funcscan -profile docker -params-file params.yaml -``` - -with `params.yaml` containing: - -```yaml -input: './samplesheet.csv' -outdir: './results/' -genome: 'GRCh37' -<...> -``` - -You can also generate such `YAML`/`JSON` files via [nf-core/launch](https://nf-co.re/launch). - ## Updating the pipeline When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: From 2aa130f29b9e468d6fede6d56d9bc1145291c413 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 14 Aug 2024 09:42:37 +0200 Subject: [PATCH 332/341] Update CHANGELOG.md --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4a9cf09b..45d1fd17 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -60,6 +60,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) - [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) - [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz, @jfy133) +- [#412](https://github.com/nf-core/funcscan/pull/412) Improve all pre-run database download documentation (by @jfy133) ### `Dependencies` From d8f7a5cb89a0817e9340377859746690ae456817 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 14 Aug 2024 07:43:44 +0000 Subject: [PATCH 333/341] [automated] Fix linting with Prettier --- docs/usage.md | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 06d31b51..9df8a15f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -281,10 +281,10 @@ To obtain a local version of the database: 1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). - ```bash - conda create -n amrfinderplus -c bioconda ncbi-amrfinderplus=3.12.8 - conda activate amrfinderplus - ``` +```bash +conda create -n amrfinderplus -c bioconda ncbi-amrfinderplus=3.12.8 +conda activate amrfinderplus +``` 2. Run `amrfinder --update`, which will download the latest version of the AMRFinderPlus database to the default location (location of the AMRFinderPlus binaries/data). It creates a directory in the format YYYY-MM-DD.version (e.g., `//data/2024-01-31.1/`). @@ -328,11 +328,11 @@ nf-core/funcscan can download this database for you, however it is very slow and You can either: 1. Install DeepARG from [bioconda](https://bioconda.github.io/recipes/deeparg/README.html?highlight=deeparg) - - ```bash - conda create -n deeparg -c bioconda deeparg - conda activate deeparg - ``` + +```bash +conda create -n deeparg -c bioconda deeparg +conda activate deeparg +``` 2. Run `deeparg download_data -o ////` @@ -363,15 +363,15 @@ To download and supply the database yourself, do: 1. Download [CARD](https://card.mcmaster.ca/latest/data) - ```bash - wget https://card.mcmaster.ca/latest/data - ``` +```bash +wget https://card.mcmaster.ca/latest/data +``` 2. Extract the (`.tar.bz2`) archive. - ```bash - tar -xjvf data - ``` +```bash +tar -xjvf data +``` You can then supply the path to resulting database directory with: @@ -396,10 +396,10 @@ To supply the database directories to the pipeline: 1. Install antiSMASH from [bioconda](https://bioconda.github.io/recipes/antismash-lite/README.html) (To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release - check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`) - ```bash - conda create -n antismash-lite -c bioconda antismash-lite - conda activate antismash-lite - ``` +```bash +conda create -n antismash-lite -c bioconda antismash-lite +conda activate antismash-lite +``` 2. Run the following command `download-antismash-databases`. Use `--database-dir` to specify a new location. 3. You can then supply the paths to the resulting databases and the whole installation directory with: @@ -433,7 +433,7 @@ conda activate deepbgc export DEEPBGC_DOWNLOADS_DIR= deepbgc download -```` +``` You can then indicate the path to the database folder in the pipeline with `--bgc_deepbgc_db ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: From 49b5519d0286a9148787ccacaaecd7fc8dc97d3d Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Wed, 14 Aug 2024 09:59:32 +0200 Subject: [PATCH 334/341] Add basic mmseqs --- docs/usage.md | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/docs/usage.md b/docs/usage.md index 9df8a15f..472a328a 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -356,6 +356,25 @@ The flag `--save_db` saves the pipeline-downloaded databases in your results dir You can then move these to a central cache directory of your choice for re-use in the future. ::: +### MMSeqs2 + +To download MMSeqs2 databases for taxonomic classification, you can install `mmseqs` via conda: + +```bash +conda create -n mmseqs2 -c bioconda mmseqs2 +conda activate mmseqs2 +``` + +Then to download the database of your choice + +```bash +mmseqs databases tmp/ +``` + +:::info +You may want to specify a different location for `tmp/`, we just borrowed here from the official `mmseqs` [documentation](https://github.com/soedinglab/mmseqs2/wiki#downloading-databases) +::: + ### RGI RGI requires the database CARD which can be downloaded by nf-core/funcscan or supplied by the user manually. From 4b3ed324c95418f4e8527d1ca360593a97b2010e Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 15 Aug 2024 13:51:43 +0200 Subject: [PATCH 335/341] Add more specific descriptions of what directories should go into each database directroy --- docs/usage.md | 103 +++++++++++++++++++++++++++++++------------------- 1 file changed, 65 insertions(+), 38 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index f58afa9a..36a3ef12 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -44,6 +44,31 @@ work # Directory containing temporary files required for the run # Other nextflow hidden files, eg. history of pipeline runs and old logs ``` +If you wish to repeatedly use the same parameters for multiple runs, rather than specifying each flag in the command, you can specify these in a params file. + +Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. + +:::warning +Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). +::: + +The above pipeline run specified with a params file in yaml format: + +```bash +nextflow run nf-core/funcscan -profile docker -params-file params.yaml +``` + +with `params.yaml` containing: + +```yaml +input: './samplesheet.csv' +outdir: './results/' +genome: 'GRCh37' +<...> +``` + +You can also generate such `YAML`/`JSON` files via [nf-core/launch](https://nf-co.re/launch). + ## Samplesheet input nf-core/funcscan takes FASTA files as input, typically contigs or whole genome sequences. To supply these to the pipeline, you will need to create a samplesheet with information about the samples you would like to analyse. Use this parameter to specify its location. @@ -95,13 +120,15 @@ The implementation of some tools in the pipeline may have some particular behavi MMseqs2 is currently the only taxonomic classification tool used in the pipeline to assign a taxonomic lineage to the input contigs. The database used to assign the taxonomic lineage can either be: -- a custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in `--mmseqs_db_id`. +- A custom based database created by the user using `mmseqs createdb` externally and beforehand. If this flag is assigned, this database takes precedence over the default database in `--mmseqs_db_id`. ```bash - --taxa_classification_mmseqs_db 'path/to/mmsesqs_custom_database/dir' + --taxa_classification_mmseqs_db '///' ``` -- an MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. + The contents of the directory should have files such as `.version` and `.taxonomy` in the top level. + +- An MMseqs2 ready database. These databases were compiled by the developers of MMseqs2 and can be called using their labels. All available options can be found [here](https://github.com/soedinglab/MMseqs2/wiki#downloading-databases). Only use those databases that have taxonomy files available (i.e., Taxonomy == Yes). By default mmseqs2 in the pipeline uses '[Kalamari](https://github.com/lskatz/Kalamari)', and runs an aminoacid based alignment. However, if the user requires a more comprehensive taxonomic classification, we recommend the use of [GTDB](https://gtdb.ecogenomic.org/), but for that please remember to increase the memory, CPU threads and time required for the process `MMSEQS_TAXONOMY`. ```bash --taxa_classification_mmseqs_db_id 'Kalamari' @@ -146,9 +173,11 @@ tar xvzf db.tar.gz And then passed to the pipeline with: ```bash ---annotation_bakta_db ///db/ +--annotation_bakta_db //// ``` +The contents of the directory should have files such as `*.dmnd` in the top level. + :::info The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: @@ -174,9 +203,11 @@ Ensure to wrap this path in double quotes if using an asterisk, to ensure Nextfl For AMPcombi, nf-core/funcscan will by default download the most recent version of the [DRAMP](http://dramp.cpu-bioinfor.org/) database as a reference database for aligning the AMP hits in the AMP workflow. However, the user can also supply their own custom AMP database by following the guidelines in [AMPcombi](https://github.com/Darcy220606/AMPcombi). This can then be passed to the pipeline with: ```bash ---amp_ampcombi_db '/// +--amp_ampcombi_db '/// ``` +The contents of the directory should have files such as `*.dmnd` and `*.fasta` in the top level. + :::warning The pipeline will automatically run Pyrodigal instead of Prodigal if the parameters `--run_annotation_tool prodigal --run_amp_screening` are both provided. This is due to an incompatibility issue of Prodigal's output `.gbk` file with multiple downstream tools. ::: @@ -210,11 +241,16 @@ conda activate abricate ## Download the bacmet2 database abricate-get_db --db bacmet2 ## the logging will tell you where the database is downloaded to, e.g. /home//bin/miniconda3/envs/abricate/db/bacmet2/sequences +``` -## Run nextflow -nextflow run nf-core/funcscan -r -profile docker --input samplesheet.csv --outdir --run_arg_screening --arg_abricate_db /home//bin/miniconda3/envs/abricate/db/ --arg_abricate_db_id bacmet2 +The resulting directory and database name can be passed to the pipeline as follows + +```bash +--arg_abricate_db ////db/ --arg_abricate_db_id bacmet2 ``` +The contents of the directory should have a directory named with the database name in the top level (e.g. `bacmet2/`). + ### AMRFinderPlus AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated collection of Hidden Markov Models. @@ -222,9 +258,11 @@ AMRFinderPlus relies on NCBI's curated Reference Gene Database and curated colle nf-core/funcscan will download this database for you, unless the path to a local version is given with: ```bash ---arg_amrfinderplus_db '////' +--arg_amrfinderplus_db '////latest' ``` +You must give the `latest` directory to the pipeline, and the contents of the directory should include files such as `*.nbd`, `*.nhr`, `versions.txt` etc. in the top level. + To obtain a local version of the database: 1. Install AMRFinderPlus from [bioconda](https://bioconda.github.io/recipes/ncbi-amrfinderplus/README.html?highlight=amrfinderplus). To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`). @@ -284,6 +322,8 @@ You can then supply the path to resulting database directory with: --arg_deeparg_db '/////' ``` +The contents of the directory should include directories such as `database`, `moderl`, and files such as `deeparg.gz` etc. in the top level. + Note that if you supply your own database that is not downloaded by the pipeline, make sure to also supply `--arg_deeparg_db_version` along with the version number so hAMRonization will correctly display the database version in the summary report. @@ -304,6 +344,8 @@ You can then supply the path to resulting database directory with: --arg_rgi_db '////' ``` +The contents of the directory should include files such as `card.json`, `aro_index.tsv`, `snps.txt` etc. in the top level. + :::info The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: @@ -324,24 +366,34 @@ To supply the database directories to the pipeline: ```bash --bgc_antismash_db '/////' ---bgc_antismash_installdir '/////' +--bgc_antismash_installdir '/////antismash' ``` -Note that the names of the supplied folders must differ from each other (e.g. `antismash_db` and `antismash_dir`). If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. +The contents of the database directory should include directories such as `as-js/`, `clusterblast/`, `clustercompare/` etc. in the top level. +The contents of the installation directory should include directories such as `common/` `config/` and files such as `custom_typing.py` `custom_typing.pyi` etc. in the top level. :::info -The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. +If installing with conda, the installation directory will be `lib/python3.10/site-packages/antismash` from the base directory of your conda install or conda environment directory. ::: +Note that the names of the two required folders must differ from each other (i.e., the `--bgc_antismash_db` directory must not be called `antismash`). +If they are not provided, the databases will be auto-downloaded upon each BGC screening run of the pipeline. + :::info -If installing with conda, the installation directory will be `lib/python3.10/site-packages/antismash` from the base directory of your conda install or conda environment directory. +The flag `--save_db` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future. ::: ### DeepBGC DeepBGC relies on trained models and Pfams to run its analysis. nf-core/funcscan will download these databases for you. If the flag `--save_db` is set, the downloaded files will be stored in the output directory under `databases/deepbgc/`. -Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with `--bgc_deepbgc_db ///`. The folder has to contain the subfolders as in the database folder downloaded by `deepbgc download`: +Alternatively, if you already downloaded the database locally with `deepbgc download`, you can indicate the path to the database folder with: + +```bash +--bgc_deepbgc_db /// +``` + +The contents of the database directory should include directories such as `common`, `0.1.0` in the top level. ```console deepbgc_db/ @@ -354,31 +406,6 @@ deepbgc_db/ └── myDetectors*.pkl ``` -If you wish to repeatedly use the same parameters for multiple runs, rather than specifying each flag in the command, you can specify these in a params file. - -Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. - -:::warning -Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). -::: - -The above pipeline run specified with a params file in yaml format: - -```bash -nextflow run nf-core/funcscan -profile docker -params-file params.yaml -``` - -with `params.yaml` containing: - -```yaml -input: './samplesheet.csv' -outdir: './results/' -genome: 'GRCh37' -<...> -``` - -You can also generate such `YAML`/`JSON` files via [nf-core/launch](https://nf-co.re/launch). - ## Updating the pipeline When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: From c820d20a38bd1ea4ccc3a6c5940e9d4cbf3cabc5 Mon Sep 17 00:00:00 2001 From: "James A. Fellows Yates" Date: Thu, 15 Aug 2024 14:10:00 +0200 Subject: [PATCH 336/341] Add exact db files list to schema too --- nextflow_schema.json | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index c9b4a45a..2235fca3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -99,7 +99,7 @@ "taxa_classification_mmseqs_db": { "type": "string", "description": "Specify a path to MMseqs2-formatted database.", - "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).", + "help_text": "Specify a path to a database that is prepared in MMseqs2 format as detailed in the [documentation](https://mmseqs.com/latest/userguide.pdf).\n\nThe contents of the directory should have files such as `.version` and `.taxonomy` in the top level.", "fa_icon": "fas fa-database" }, "taxa_classification_mmseqs_db_id": { @@ -214,7 +214,7 @@ "type": "string", "fa_icon": "fas fa-database", "description": "Specify a path to a local copy of a BAKTA database.", - "help_text": "If a local copy of a BAKTA database exists, specify the path to that database which is prepared in a BAKTA format. Otherwise this will be downloaded for you." + "help_text": "If a local copy of a BAKTA database exists, specify the path to that database which is prepared in a BAKTA format. Otherwise this will be downloaded for you.\n\nThe contents of the directory should have files such as `*.dmnd` in the top level." }, "annotation_bakta_db_downloadtype": { "type": "string", @@ -371,7 +371,7 @@ "default": "Bacteria", "fa_icon": "fas fa-crown", "description": "Specify the kingdom that the input represents.", - "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", + "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`", "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"] }, "annotation_prokka_gcode": { @@ -387,12 +387,12 @@ "type": "integer", "default": 1, "description": "Minimum contig size required for annotation (bp).", - "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be ≥ 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", + "help_text": "Specify the minimum contig lengths to carry out annotations on. The Prokka developers recommend that this should be \u2265 200 bp, if you plan to submit such annotations to NCBI.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--mincontiglen`", "fa_icon": "fas fa-ruler-horizontal" }, "annotation_prokka_evalue": { "type": "number", - "default": 0.000001, + "default": 1e-6, "description": "E-value cut-off.", "help_text": "Specifiy the maximum E-value used for filtering the alignment hits.\n\nFor more information please check the Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--evalue`", "fa_icon": "fas fa-sort-amount-down" @@ -629,7 +629,7 @@ "amp_ampcombi_db": { "type": "string", "description": "Path to AMPcombi reference database directory (DRAMP).", - "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the directory(!) that contains the following reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", + "help_text": "AMPcombi uses the 'general AMPs' dataset of the [DRAMP database](http://dramp.cpu-bioinfor.org/downloads/) for taxonomic classification. If you have a local version of it, you can provide the path to the directory(!) that contains the following reference database files:\n1. fasta file with `.fasta` file extension\n2. the corresponding table with with functional and taxonomic classifications in `.tsv` file extension.\n\nThe contents of the directory should have files such as `*.dmnd` and `*.fasta` in the top level.\n\nFor more information check the AMPcombi [documentation](https://github.com/Darcy220606/AMPcombi).", "fa_icon": "fas fa-address-book" }, "amp_ampcombi_parsetables_cutoff": { @@ -783,7 +783,7 @@ "arg_amrfinderplus_db": { "type": "string", "fa_icon": "fas fa-layer-group", - "help_text": "Specify the path to a local version of the ARMFinderPlus database. If no input is given, the pipeline will download the database for you.\n\n See the nf-core/funcscan usage [documentation](https://nf-co.re/funcscan/usage) for more information.\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--database`", + "help_text": "Specify the path to a local version of the ARMFinderPlus database.\n\nYou must give the `latest` directory to the pipeline, and the contents of the directory should include files such as `*.nbd`, `*.nhr`, `versions.txt` etc. in the top level.\n\nIf no input is given, the pipeline will download the database for you.\n\n See the nf-core/funcscan usage [documentation](https://nf-co.re/funcscan/usage) for more information.\n\n> Modifies tool parameter(s):\n> - AMRFinderPlus: `--database`", "description": "Specify the path to a local version of the ARMFinderPlus database." }, "arg_amrfinderplus_identmin": { @@ -840,7 +840,7 @@ "type": "string", "fa_icon": "fas fa-database", "description": "Specify the path to the DeepARG database.", - "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)). If no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time.\n\n> Modifies tool parameter(s):\n> - DeepARG: `--data-path`" + "help_text": "Specify the path to a local version of the DeepARG database (see the pipelines' usage [documentation](https://nf-co.re/funcscan/dev/docs/usage#databases-and-reference-files)).\n\nThe contents of the directory should include directories such as `database`, `moderl`, and files such as `deeparg.gz` etc. in the top level.\n\nIf no input is given, the module will download the database for you, however this is not recommended, as the database is large and this will take time.\n\n> Modifies tool parameter(s):\n> - DeepARG: `--data-path`" }, "arg_deeparg_db_version": { "type": "integer", @@ -966,7 +966,7 @@ "type": "string", "description": "Path to user-defined local CARD database.", "fa_icon": "fas fa-database", - "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this.\n\n> Modifies tool parameter(s):\n> - RGI_CARDANNOTATION: `--input`" + "help_text": "You can pre-download the CARD database to your machine and pass the path of it to this parameter.\n\nThe contents of the directory should include files such as `card.json`, `aro_index.tsv`, `snps.txt` etc. in the top level.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#rgi) for details on how to download this.\n\n> Modifies tool parameter(s):\n> - RGI_CARDANNOTATION: `--input`" }, "arg_rgi_savejson": { "type": "boolean", @@ -990,14 +990,14 @@ }, "arg_rgi_includeloose": { "type": "boolean", - "description": "Include all of loose, strict and perfect hits (i.e. ≥ 95% identity) found by RGI.", + "description": "Include all of loose, strict and perfect hits (i.e. \u2265 95% identity) found by RGI.", "help_text": "When activated RGI output will include 'Loose' hits in addition to 'Strict' and 'Perfect' hits. The 'Loose' algorithm works outside of the detection model cut-offs to provide detection of new, emergent threats and more distant homologs of AMR genes, but will also catalog homologous sequences and spurious partial matches that may not have a role in AMR.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_loose`", "fa_icon": "far fa-hand-scissors" }, "arg_rgi_includenudge": { "type": "boolean", "description": "Suppresses the default behaviour of RGI with `--arg_rgi_includeloose`.", - "help_text": "This flag suppresses the default behaviour of RGI, by listing all 'Loose' matches of ≥ 95% identity as 'Strict' or 'Perfect', regardless of alignment length.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", + "help_text": "This flag suppresses the default behaviour of RGI, by listing all 'Loose' matches of \u2265 95% identity as 'Strict' or 'Perfect', regardless of alignment length.\n\nFor more information check the RGI [documentation](https://github.com/arpcard/rgi).\n\n> Modifies tool parameter(s):\n> - RGI_MAIN: `--include_nudge`", "fa_icon": "fas fa-hand-scissors" }, "arg_rgi_lowquality": { @@ -1047,7 +1047,7 @@ "type": "string", "description": "Path to user-defined local ABRicate database directory for using custom databases.", "fa_icon": "far fa-folder-open", - "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).You must also specify the name of the custom database with `--arg_abricate_db_id`.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" + "help_text": "Supply this only if you want to use additional custom databases you yourself have added to your ABRicate installation following the instructions [here](https://github.com/tseemann/abricate?tab=readme-ov-file#making-your-own-database).\n\nThe contents of the directory should have a directory named with the database name in the top level (e.g. `bacmet2/`).\n\nYou must also specify the name of the custom database with `--arg_abricate_db_id`.\n\n> Modifies tool parameter(s):\n> - ABRicate: `--datadir`" }, "arg_abricate_minid": { "type": "integer", @@ -1137,13 +1137,13 @@ "type": "string", "description": "Path to user-defined local antiSMASH database.", "fa_icon": "fas fa-database", - "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs. \n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." + "help_text": "It is recommend to pre-download the antiSMASH databases to your machine and pass the path of it to this parameter, as this can take a long time to download - particularly when running lots of pipeline runs.\n\nThe contents of the database directory should include directories such as `as-js/`, `clusterblast/`, `clustercompare/` etc. in the top level.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." }, "bgc_antismash_installdir": { "type": "string", "description": "Path to user-defined local antiSMASH directory. Only required when running with docker/singularity.", "fa_icon": "far fa-folder-open", - "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." + "help_text": "This is required when running with **docker and singularity** (not required for conda), due to attempted 'modifications' of files during database checks in the installation directory, something that cannot be done in immutable docker/singularity containers.\n\nTherefore, a local installation directory needs to be mounted (including all modified files from the downloading step) to the container as a workaround.\n\nThe contents of the installation directory should include directories such as `common/` `config/` and files such as `custom_typing.py` `custom_typing.pyi` etc. in the top level.\n\nSee the pipeline [documentation](https://nf-co.re/funcscan/usage#antismash-1) for details on how to download this. If running with docker or singularity, please also check `--bgc_antismash_installdir` for important information." }, "bgc_antismash_contigminlength": { "type": "integer", @@ -1192,14 +1192,14 @@ }, "bgc_antismash_pfam2go": { "type": "boolean", - "default": "false", + "default": false, "description": "Run Pfam to Gene Ontology mapping module.", "help_text": "This maps the proteins to Pfam database to annotate BGC modules with functional information based on the protein families they contain. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--pfam2go`", "fa_icon": "fas fa-search" }, "bgc_antismash_rre": { "type": "boolean", - "default": "false", + "default": false, "description": "Run RREFinder precision mode on all RiPP gene clusters.", "help_text": "This enables the prediction of regulatory elements on the BGC that help in the control of protein expression. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--rre`", "fa_icon": "fas fa-search" @@ -1214,7 +1214,7 @@ }, "bgc_antismash_tfbs": { "type": "boolean", - "default": "false", + "default": false, "description": "Run TFBS finder on all gene clusters.", "help_text": "This enables the prediction of transcription factor binding sites which control the gene expression. For more information see the antiSMASH [documentation](https://docs.antismash.secondarymetabolites.org/).\n\n> Modifies tool parameter(s):\n> - antiSMASH: `--tfbs`", "fa_icon": "fas fa-search" @@ -1237,7 +1237,7 @@ "type": "string", "fa_icon": "fas fa-database", "description": "Path to local DeepBGC database folder.", - "help_text": "For more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: environment variable `DEEPBGC_DOWNLOADS_DIR`" + "help_text": "The contents of the database directory should include directories such as `common`, `0.1.0` in the top level.\n\nFor more information see the DeepBGC [documentation](https://github.com/Merck/deepbgc).\n\n> Modifies tool parameter(s)\n> - DeepBGC: environment variable `DEEPBGC_DOWNLOADS_DIR`" }, "bgc_deepbgc_score": { "type": "number", @@ -1332,7 +1332,7 @@ "type": "number", "description": "The p-value cutoff for protein domains to be included.", "fa_icon": "fas fa-filter", - "default": 0.000000001, + "default": 1e-9, "help_text": "The p-value cutoff for protein domains to be included.\n\nFor more information see the GECCO [documentation](https://github.com/zellerlab/GECCO).\n\n> Modifies tool parameter(s):\n> - GECCO: `--pfilter`" }, "bgc_gecco_threshold": { From 5fb7be906a0451cb1854843d26f7a1d98b114e01 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Tue, 20 Aug 2024 09:32:29 +0200 Subject: [PATCH 337/341] Fix param typo in schema.json [skip ci] --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 2235fca3..ca01d496 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1040,7 +1040,7 @@ "type": "string", "default": "ncbi", "fa_icon": "fas fa-database", - "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if `--arg_abricate_localdbdir` provided.", + "description": "Specify the name of the ABRicate database to use. Names of non-default databases can be supplied if `--arg_abricate_db` provided.", "help_text": "Specifies which database to use from dedicated list of databases available by ABRicate.\n\nDefault supported are one of: `argannot`, `card`, `ecoh`, `ecoli_vf`, `megares`, `ncbi`, `plasmidfinder`, `resfinder`, `vfdb`. Other options can be supplied if you have installed a custom one within the directory you have supplied to `--arg_abricate_db`.\n\nFor more information check the ABRicate [documentation](https://github.com/tseemann/abricate).\n\n> Modifies tool parameter(s):\n> - ABRicate: `--db`" }, "arg_abricate_db": { From f89a8bfd2408b7f7dff7a9ad8bdcd09b7ed1189b Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 21 Aug 2024 11:48:45 +0200 Subject: [PATCH 338/341] =?UTF-8?q?Update=20full=20test=20snapshot=20(thx?= =?UTF-8?q?=20=E2=9D=A4=EF=B8=8F@darcy220606),=20changelog?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- CHANGELOG.md | 2 +- tests/test_full.nf.test | 38 +++--- tests/test_full.nf.test.snap | 226 +++++++++++++++++------------------ 3 files changed, 133 insertions(+), 133 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0cad94d0..91408245 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -52,7 +52,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#363](https://github.com/nf-core/funcscan/pull/363) Removed warning from DeepBGC usage docs. (by @jasmezz) - [#365](https://github.com/nf-core/funcscan/pull/365) Fixed AMRFinderPlus module and usage docs for manual database download. (by @jasmezz) - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) -- [#376](https://github.com/nf-core/funcscan/pull/376) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) +- [#377](https://github.com/nf-core/funcscan/pull/377) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) - [#392](https://github.com/nf-core/funcscan/pull/392) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) diff --git a/tests/test_full.nf.test b/tests/test_full.nf.test index 6cb1439e..b5d53e6d 100644 --- a/tests/test_full.nf.test +++ b/tests/test_full.nf.test @@ -253,25 +253,25 @@ nextflow_pipeline { // argNorm { assert snapshot ( - path("$outputDir/arg/argnorm/deeparg/ERZ1664501.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664503.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664504.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664505.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664506.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664507.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664508.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664509.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664510.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664511.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664515.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664516.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664517.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664518.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664520.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664521.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664523.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664524.normalized.tsv"), - path("$outputDir/arg/argnorm/deeparg/ERZ1664528.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664501.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664503.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664504.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664505.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664506.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664507.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664508.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664509.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664510.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664511.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664515.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664516.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664517.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664518.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664520.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664521.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664523.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664524.ARG.normalized.tsv"), + path("$outputDir/arg/argnorm/deeparg/ERZ1664528.ARG.normalized.tsv"), ).match("argnorm_deeparg") }, { assert snapshot ( diff --git a/tests/test_full.nf.test.snap b/tests/test_full.nf.test.snap index 5e2899cb..296fd4b5 100644 --- a/tests/test_full.nf.test.snap +++ b/tests/test_full.nf.test.snap @@ -1,63 +1,63 @@ { "hamronization_summarize": { "content": [ - "hamronization_combined_report.tsv:md5,82a55c4e9699bb7fb97d672742389813" + "hamronization_combined_report.tsv:md5,69e71df9685cbd70579ac0030f624ca4" ], "meta": { "nf-test": "0.8.4", - "nextflow": "24.04.3" + "nextflow": "24.04.1" }, - "timestamp": "2024-07-24T00:54:38.23213575" + "timestamp": "2024-08-16T21:42:15.219521746" }, "deeparg": { "content": [ - "ERZ1664501.mapping.ARG:md5,d120b17e12f348a3e06c6b3131a98c1c", - "ERZ1664503.mapping.ARG:md5,53dd07b47ce011bd22df3a76c837ffbd", + "ERZ1664501.mapping.ARG:md5,a4641ca28291c73f4ce664af575a4811", + "ERZ1664503.mapping.ARG:md5,c217c176a55170cf7f342dd6b082bec6", "ERZ1664504.mapping.ARG:md5,2f2a6297dc8752766f65f2b3e966158d", - "ERZ1664505.mapping.ARG:md5,aa42314a4749dea3d36bbabce8bd7e5a", - "ERZ1664506.mapping.ARG:md5,1871484c933ae1d5235fa36d59b2d328", + "ERZ1664505.mapping.ARG:md5,be741b562796026b46f649c8fbe6e73d", + "ERZ1664506.mapping.ARG:md5,17122078c5b1821ea9d841eb1775e987", "ERZ1664507.mapping.ARG:md5,6dbd85abafa0f892c4b557eb8f93b788", - 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"timestamp": "2024-07-24T00:54:18.821987885" + "timestamp": "2024-08-16T21:42:08.697655199" }, "abricate": { "content": [ From 011fb56330ea0a765d27eb4eb553652a08f2003e Mon Sep 17 00:00:00 2001 From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com> Date: Wed, 21 Aug 2024 12:10:14 +0000 Subject: [PATCH 339/341] Apply suggestions from code review --- CHANGELOG.md | 2 +- docs/usage.md | 10 +++++----- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index c1d6a356..6c4756b9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -61,7 +61,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#406](https://github.com/nf-core/funcscan/pull/406) Fixed prediction tools not being executed if annotation workflow skipped. (by @jasmezz) - [#407](https://github.com/nf-core/funcscan/pull/407) Fixed comBGC bug when parsing multiple antiSMASH files. (by @jasmezz) - [#409](https://github.com/nf-core/funcscan/pull/409) Fixed argNorm overwriting its output for DeepARG. (by @jasmezz, @jfy133) -- [#412](https://github.com/nf-core/funcscan/pull/412) Improve all pre-run database download documentation (by @jfy133) +- [#412](https://github.com/nf-core/funcscan/pull/412) Improve all pre-run database download documentation. (by @jfy133) ### `Dependencies` diff --git a/docs/usage.md b/docs/usage.md index b1707c3a..6c3c1088 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -171,10 +171,10 @@ You can do this by installing via conda and using the dedicated command conda create -n bakta -c bioconda bakta conda activate bakta -bakta_db download --output +bakta_db download --output --type ``` -Alternatively, you can manually download the filesvia the links of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). +Alternatively, you can manually download the files via the links which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download). Once downloaded this must be untarred: @@ -388,7 +388,7 @@ mmseqs databases tmp/ ``` :::info -You may want to specify a different location for `tmp/`, we just borrowed here from the official `mmseqs` [documentation](https://github.com/soedinglab/mmseqs2/wiki#downloading-databases) +You may want to specify a different location for `tmp/`, we just borrowed here from the official `mmseqs` [documentation](https://github.com/soedinglab/mmseqs2/wiki#downloading-databases). ::: ### RGI @@ -431,14 +431,14 @@ The same applies for the antiSMASH installation directory, which is also a requi To supply the database directories to the pipeline: -1. Install antiSMASH from [bioconda](https://bioconda.github.io/recipes/antismash-lite/README.html) (To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release - check version in file `//funcscan/modules/nf-core/amrfinderplus/run/environment.yml`) +1. Install antiSMASH from [bioconda](https://bioconda.github.io/recipes/antismash-lite/README.html). To ensure database compatibility, please use the same version as is used in your nf-core/funcscan release (check version in file `//funcscan/modules/nf-core/antismash/antismashlite/environment.yml`). ```bash conda create -n antismash-lite -c bioconda antismash-lite conda activate antismash-lite ``` -2. Run the following command `download-antismash-databases`. Use `--database-dir` to specify a new location. +2. Run the command `download-antismash-databases`. Use `--database-dir` to specify a new location. 3. You can then supply the paths to the resulting databases and the whole installation directory with: ```bash From f51cb0ba50e4e0547bb5c6fc9eca8c799e6b5c15 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 21 Aug 2024 14:48:57 +0200 Subject: [PATCH 340/341] Bulk-update modules (mostly only nf-test files), fix changelog --- CHANGELOG.md | 6 +- conf/test_bgc_pyrodigal.config | 3 + modules.json | 42 +++--- .../nf-core/abricate/run/tests/main.nf.test | 4 +- modules/nf-core/ampir/tests/main.nf.test | 65 +++++++++ modules/nf-core/ampir/tests/main.nf.test.snap | 61 ++++++++ modules/nf-core/ampir/tests/tags.yml | 2 + .../amplify/predict/tests/main.nf.test | 2 +- .../antismashlite/tests/main.nf.test | 2 +- .../nf-core/bakta/bakta/tests/main.nf.test | 2 +- .../deeparg/predict/tests/main.nf.test | 4 +- modules/nf-core/deepbgc/pipeline/meta.yml | 3 + .../deepbgc/pipeline/tests/main.nf.test | 2 +- modules/nf-core/fargene/tests/main.nf.test | 2 +- .../hamronization/abricate/tests/main.nf.test | 4 +- .../hamronization/deeparg/tests/main.nf.test | 4 +- .../hamronization/fargene/tests/main.nf.test | 2 +- .../fargene/tests/main.nf.test.snap | 6 +- .../summarize/tests/main.nf.test | 4 +- .../mmseqs/createdb/tests/main.nf.test | 18 ++- .../mmseqs/createdb/tests/main.nf.test.snap | 56 ++++--- .../mmseqs/createtsv/tests/main.nf.test | 16 +- .../mmseqs/taxonomy/tests/main.nf.test | 20 +-- .../mmseqs/taxonomy/tests/main.nf.test.snap | 137 +++++++++++++----- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 6 +- .../nf-core/multiqc/tests/main.nf.test.snap | 8 +- modules/nf-core/prodigal/tests/main.nf.test | 8 +- modules/nf-core/prokka/tests/main.nf.test | 50 +++++++ .../nf-core/prokka/tests/main.nf.test.snap | 95 ++++++++++++ modules/nf-core/prokka/tests/tags.yml | 2 + modules/nf-core/pyrodigal/tests/main.nf.test | 16 +- .../nf-core/pyrodigal/tests/main.nf.test.snap | 125 ++++++---------- modules/nf-core/seqkit/seq/tests/main.nf.test | 12 +- modules/nf-core/tabix/bgzip/environment.yml | 2 +- modules/nf-core/tabix/bgzip/main.nf | 4 +- .../nf-core/tabix/bgzip/tests/main.nf.test | 8 +- .../tabix/bgzip/tests/main.nf.test.snap | 56 +++++-- 38 files changed, 616 insertions(+), 245 deletions(-) create mode 100644 modules/nf-core/ampir/tests/main.nf.test create mode 100644 modules/nf-core/ampir/tests/main.nf.test.snap create mode 100644 modules/nf-core/ampir/tests/tags.yml create mode 100644 modules/nf-core/prokka/tests/main.nf.test create mode 100644 modules/nf-core/prokka/tests/main.nf.test.snap create mode 100644 modules/nf-core/prokka/tests/tags.yml diff --git a/CHANGELOG.md b/CHANGELOG.md index 91408245..f45032c2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -54,7 +54,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#371](https://github.com/nf-core/funcscan/pull/371) Fixed AMRFinderPlus parameter `arg_amrfinderplus_name`. (by @m3hdad) - [#377](https://github.com/nf-core/funcscan/pull/377) Fixed an occasional RGI process failure when certain files not produced. (❤️ to @amizeranschi for reporting, fix by @amizeranschi & @jfy133) - [#386](https://github.com/nf-core/funcscan/pull/386) Updated DeepBGC module to fix output file names, separate annotation step for all BGC tools, add warning if no BGCs found, fix MultiQC reporting of annotation workflow. (by @jfy133, @jasmezz) -- [#392](https://github.com/nf-core/funcscan/pull/392) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) +- [#393](https://github.com/nf-core/funcscan/pull/393) & [#397](https://github.com/nf-core/funcscan/pull/397) Fixed a docker/singularity only error appearing when running with conda. (❤️ to @ewissel for reporting, fix by @jfy33 & @jasmezz) - [#391](https://github.com/nf-core/funcscan/pull/391) Skip hmmmsearch by default to not crash pipeline if user provides no HMM files, updated docs. (by @jasmezz) - [#397](https://github.com/nf-core/funcscan/pull/397) Removed deprecated AMPcombi module, fixed variable name in BGC workflow, updated minor parts in docs (usage, parameter schema). (by @jasmezz) - [#402](https://github.com/nf-core/funcscan/pull/402) Fixed BGC length calculation for antiSMASH hits by comBGC. (by @jasmezz) @@ -79,11 +79,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 | hAMRonization | 1.1.1 | 1.1.4 | | HMMER | 3.3.2 | 3.4 | | MMSeqs | NA | 2:15.6f452 | -| MultiQC | 1.15 | 1.23 | +| MultiQC | 1.15 | 1.24 | | Pyrodigal | 2.1.0 | 3.3.0 | | RGI | 5.2.1 | 6.0.3 | | seqkit | NA | 2.8.1 | -| tabix/htslib | 1.11 | 1.19.1 | +| tabix/htslib | 1.11 | 1.20 | ### `Deprecated` diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index f5ef07a9..16a144ca 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -27,6 +27,9 @@ params { run_arg_screening = false run_amp_screening = false run_bgc_screening = true + bgc_antismash_db = "/home/jasmin/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash/databases/" + bgc_antismash_installdir = "/home/jasmin/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash/" + bgc_deepbgc_db = "/home/jasmin/deepbgc_db" bgc_run_hmmsearch = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm' diff --git a/modules.json b/modules.json index 21bc54fa..c8fdad1a 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "abricate/run": { "branch": "master", - "git_sha": "d19df066e54d6682cb534778418b586cadf30daa", + "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", "installed_by": ["modules"] }, "ampcombi2/cluster": { @@ -27,12 +27,12 @@ }, "ampir": { "branch": "master", - "git_sha": "8534344b57d22107b9a3829c92da71cb2b1329a8", + "git_sha": "9bfc81874554e87740bcb3e5e07acf0a153c9ecb", "installed_by": ["modules"] }, "amplify/predict": { "branch": "master", - "git_sha": "5f9b79852ecea362439d5a302aa204bdee0e7f97", + "git_sha": "730f3aee80d5f8d0b5fc532202ac59361414d006", "installed_by": ["modules"] }, "amrfinderplus/run": { @@ -47,7 +47,7 @@ }, "antismash/antismashlite": { "branch": "master", - "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", + "git_sha": "b20be35facfc5acdc1259f132ed79339d79e989f", "installed_by": ["modules"] }, "antismash/antismashlitedownloaddatabases": { @@ -62,7 +62,7 @@ }, "bakta/bakta": { "branch": "master", - "git_sha": "9d0f89b445e1f5b2fb30476f4be9a8b519c07846", + "git_sha": "52507581f62929f98dd6e6c5c5824583fa6ef94d", "installed_by": ["modules"] }, "bakta/baktadbdownload": { @@ -77,7 +77,7 @@ }, "deeparg/predict": { "branch": "master", - "git_sha": "0af92e0fe6a34f31ee41eae66f04d71850fb4beb", + "git_sha": "90b63cde0f838ca4da3a88a37a5309888cae97b9", "installed_by": ["modules"] }, "deepbgc/download": { @@ -87,12 +87,12 @@ }, "deepbgc/pipeline": { "branch": "master", - "git_sha": "0ea330bfd93fbbe5b5cae9afab565c73cc508583", + "git_sha": "34ac993e081b32d2170ab790d0386b74122f9d36", "installed_by": ["modules"] }, "fargene": { "branch": "master", - "git_sha": "9cf6f5e4ad9cc11a670a94d56021f1c4f9a91ec1", + "git_sha": "5e8481d994963871e3faf061d6fbf02fe33d8cad", "installed_by": ["modules"] }, "gecco/run": { @@ -107,7 +107,7 @@ }, "hamronization/abricate": { "branch": "master", - "git_sha": "be5430a0d9dc63f71d5140ea2a3489b439d0bcad", + "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", "installed_by": ["modules"] }, "hamronization/amrfinderplus": { @@ -117,12 +117,12 @@ }, "hamronization/deeparg": { "branch": "master", - "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", + "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", "installed_by": ["modules"] }, "hamronization/fargene": { "branch": "master", - "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", + "git_sha": "9cf6f5e4ad9cc11a670a94d56021f1c4f9a91ec1", "installed_by": ["modules"] }, "hamronization/rgi": { @@ -132,7 +132,7 @@ }, "hamronization/summarize": { "branch": "master", - "git_sha": "52ddbb3ad754d870e485bcfcb680fe6a49d83567", + "git_sha": "9837ac7d7bb2e2362c021e8dc08efa96190b49a4", "installed_by": ["modules"] }, "hmmer/hmmsearch": { @@ -147,12 +147,12 @@ }, "mmseqs/createdb": { "branch": "master", - "git_sha": "18a43d316b6fd683dc2346867b42882b99811cfd", + "git_sha": "89fe39b745da3dca14ad1a361784812ea3aa3a43", "installed_by": ["modules"] }, "mmseqs/createtsv": { "branch": "master", - "git_sha": "4e5f4687318f24ba944a13609d3ea6ebd890737d", + "git_sha": "89fe39b745da3dca14ad1a361784812ea3aa3a43", "installed_by": ["modules"] }, "mmseqs/databases": { @@ -162,27 +162,27 @@ }, "mmseqs/taxonomy": { "branch": "master", - "git_sha": "8455be677998258bf40ab3be550c6a96f456cc23", + "git_sha": "89fe39b745da3dca14ad1a361784812ea3aa3a43", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "b80f5fd12ff7c43938f424dd76392a2704fa2396", + "git_sha": "878d2adbb911aa6e15c06a4d1e93d01bd6f26c74", "installed_by": ["modules"] }, "prodigal": { "branch": "master", - "git_sha": "2a196d6bfea8b6b5f49fc1885e39fae5f50bc2a0", + "git_sha": "5e8481d994963871e3faf061d6fbf02fe33d8cad", "installed_by": ["modules"] }, "prokka": { "branch": "master", - "git_sha": "49ebda931c36c2b282f7958d00e1236b751f1031", + "git_sha": "697d97d46d56b12ff46a1a848a36849527cea0b8", "installed_by": ["modules"] }, "pyrodigal": { "branch": "master", - "git_sha": "94c4df7840d1ee5ec4d817310ff60b02e6459353", + "git_sha": "c00055a0b13d622b4f1f51a8e5be31deaf99ded7", "installed_by": ["modules"] }, "rgi/cardannotation": { @@ -197,12 +197,12 @@ }, "seqkit/seq": { "branch": "master", - "git_sha": "2be41ca2cc780eca4293d1b0dd3850b0b7ac40a3", + "git_sha": "03fbf6c89e551bd8d77f3b751fb5c955f75b34c5", "installed_by": ["modules"] }, "tabix/bgzip": { "branch": "master", - "git_sha": "09d3c8c29b31a2dfd610305b10550f0e1dbcd4a9", + "git_sha": "b20be35facfc5acdc1259f132ed79339d79e989f", "installed_by": ["modules"] }, "untar": { diff --git a/modules/nf-core/abricate/run/tests/main.nf.test b/modules/nf-core/abricate/run/tests/main.nf.test index 877bc3fa..f31a67e7 100644 --- a/modules/nf-core/abricate/run/tests/main.nf.test +++ b/modules/nf-core/abricate/run/tests/main.nf.test @@ -18,7 +18,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true) ] input[1] = [] """ @@ -45,7 +45,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true) ] input[1] = [] """ diff --git a/modules/nf-core/ampir/tests/main.nf.test b/modules/nf-core/ampir/tests/main.nf.test new file mode 100644 index 00000000..0ed40ef5 --- /dev/null +++ b/modules/nf-core/ampir/tests/main.nf.test @@ -0,0 +1,65 @@ +nextflow_process { + + name "Test Process AMPIR" + script "../main.nf" + process "AMPIR" + + tag "modules" + tag "modules_nfcore" + tag "ampir" + + test("candidatus_portiera_aleyrodidarum proteome [fasta]") { + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/candidatus_portiera_aleyrodidarum/genome/proteome.fasta', checkIfExists: true), + ] + input[1] = "precursor" // model + input[2] = 10 // min_length + input[3] = "0.7" // min_probability + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("candidatus_portiera_aleyrodidarum proteome [fasta] - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/prokaryotes/candidatus_portiera_aleyrodidarum/genome/proteome.fasta', checkIfExists: true), + ] + input[1] = "precursor" // model + input[2] = 10 // min_length + input[3] = "0.7" // min_probability + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.amps_faa.collect { file(it[1]).getName() } + + process.out.amps_tsv.collect { file(it[1]).getName() } + + process.out.versions).match() } + ) + } + + } + +} diff --git a/modules/nf-core/ampir/tests/main.nf.test.snap b/modules/nf-core/ampir/tests/main.nf.test.snap new file mode 100644 index 00000000..77f1b9ec --- /dev/null +++ b/modules/nf-core/ampir/tests/main.nf.test.snap @@ -0,0 +1,61 @@ +{ + "sarscov2 - bam - stub": { + "content": [ + [ + "test.faa", + "test.tsv", + "versions.yml:md5,f8d5026ccdd8f72c7ac1b5e4670aab49" + ] + ], + "timestamp": "2023-12-26T18:19:18.308141504" + }, + "sarscov2 - bam": { + "content": [ + { + "0": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,0435609144022c55ac196db053f0df89" + ] + ], + "1": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,70a70e8698e8d367707f4b1833e3168c" + ] + ], + "2": [ + "versions.yml:md5,f8d5026ccdd8f72c7ac1b5e4670aab49" + ], + "amps_faa": [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,0435609144022c55ac196db053f0df89" + ] + ], + "amps_tsv": [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,70a70e8698e8d367707f4b1833e3168c" + ] + ], + "versions": [ + "versions.yml:md5,f8d5026ccdd8f72c7ac1b5e4670aab49" + ] + } + ], + "timestamp": "2023-12-26T18:18:57.151185866" + } +} \ No newline at end of file diff --git a/modules/nf-core/ampir/tests/tags.yml b/modules/nf-core/ampir/tests/tags.yml new file mode 100644 index 00000000..5ceace2d --- /dev/null +++ b/modules/nf-core/ampir/tests/tags.yml @@ -0,0 +1,2 @@ +ampir: + - "modules/nf-core/ampir/**" diff --git a/modules/nf-core/amplify/predict/tests/main.nf.test b/modules/nf-core/amplify/predict/tests/main.nf.test index 43c9155c..835c409c 100644 --- a/modules/nf-core/amplify/predict/tests/main.nf.test +++ b/modules/nf-core/amplify/predict/tests/main.nf.test @@ -20,7 +20,7 @@ nextflow_process { """ input[0] = Channel.fromList([ tuple([ id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['illumina']['contigs_fasta'], checkIfExists: true)) + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fasta/contigs.fasta', checkIfExists: true)) ]) input[1] = "gbk" """ diff --git a/modules/nf-core/antismash/antismashlite/tests/main.nf.test b/modules/nf-core/antismash/antismashlite/tests/main.nf.test index e4793eea..5ee21d6d 100644 --- a/modules/nf-core/antismash/antismashlite/tests/main.nf.test +++ b/modules/nf-core/antismash/antismashlite/tests/main.nf.test @@ -66,7 +66,7 @@ nextflow_process { """ input[0] = [ [ id:'test' ], - file(params.test_data['bacteroides_fragilis']['genome']['genome_gbff_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.gbff.gz', checkIfExists: true) ] """ } diff --git a/modules/nf-core/bakta/bakta/tests/main.nf.test b/modules/nf-core/bakta/bakta/tests/main.nf.test index bdceb16e..3c1f8f82 100644 --- a/modules/nf-core/bakta/bakta/tests/main.nf.test +++ b/modules/nf-core/bakta/bakta/tests/main.nf.test @@ -28,7 +28,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true) ] input[1] = BAKTA_BAKTADBDOWNLOAD.out.db input[2] = [] diff --git a/modules/nf-core/deeparg/predict/tests/main.nf.test b/modules/nf-core/deeparg/predict/tests/main.nf.test index 2c48e963..4841c6eb 100644 --- a/modules/nf-core/deeparg/predict/tests/main.nf.test +++ b/modules/nf-core/deeparg/predict/tests/main.nf.test @@ -29,7 +29,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true), 'LS' ] input[1] = DEEPARG_DOWNLOADDATA.out.db @@ -61,7 +61,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true), 'LS' ] input[1] = DEEPARG_DOWNLOADDATA.out.db diff --git a/modules/nf-core/deepbgc/pipeline/meta.yml b/modules/nf-core/deepbgc/pipeline/meta.yml index 6c29cebc..5f939eaa 100644 --- a/modules/nf-core/deepbgc/pipeline/meta.yml +++ b/modules/nf-core/deepbgc/pipeline/meta.yml @@ -27,6 +27,9 @@ input: type: file description: FASTA/GenBank/Pfam CSV file pattern: "*.{fasta,fa,fna,gbk,csv}" + - db: + type: directory + description: Database path output: - meta: type: map diff --git a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test index 190b7e8f..9dd24049 100644 --- a/modules/nf-core/deepbgc/pipeline/tests/main.nf.test +++ b/modules/nf-core/deepbgc/pipeline/tests/main.nf.test @@ -26,7 +26,7 @@ nextflow_process { """ input[0] = Channel.fromList([ tuple([ id:'test_gbk', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) ]) """ } diff --git a/modules/nf-core/fargene/tests/main.nf.test b/modules/nf-core/fargene/tests/main.nf.test index 924405c6..2f4e3fc6 100644 --- a/modules/nf-core/fargene/tests/main.nf.test +++ b/modules/nf-core/fargene/tests/main.nf.test @@ -17,7 +17,7 @@ nextflow_process { """ input[0] = Channel.fromList([ tuple([ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) ]) """ } diff --git a/modules/nf-core/hamronization/abricate/tests/main.nf.test b/modules/nf-core/hamronization/abricate/tests/main.nf.test index 569ff942..d6c21350 100644 --- a/modules/nf-core/hamronization/abricate/tests/main.nf.test +++ b/modules/nf-core/hamronization/abricate/tests/main.nf.test @@ -14,7 +14,7 @@ nextflow_process { when { process { """ - input[0] = [ [ id:"test" ], file(params.test_data['bacteroides_fragilis']['hamronization']['genome_abricate_tsv'], checkIfExists: true) ] + input[0] = [ [ id:"test" ], file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/hamronization/genome.abricate.tsv', checkIfExists: true) ] input[1] = 'tsv' input[2] = '1.0.1' input[3] = '2021-Mar-27' @@ -37,7 +37,7 @@ nextflow_process { when { process { """ - input[0] = [ [ id:"test" ], file(params.test_data['bacteroides_fragilis']['hamronization']['genome_abricate_tsv'], checkIfExists: true) ] + input[0] = [ [ id:"test" ], file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/hamronization/genome.abricate.tsv', checkIfExists: true) ] input[1] = 'tsv' input[2] = '1.0.1' input[3] = '2021-Mar-27' diff --git a/modules/nf-core/hamronization/deeparg/tests/main.nf.test b/modules/nf-core/hamronization/deeparg/tests/main.nf.test index 88dd1700..e13be328 100644 --- a/modules/nf-core/hamronization/deeparg/tests/main.nf.test +++ b/modules/nf-core/hamronization/deeparg/tests/main.nf.test @@ -16,7 +16,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/hamronization/genome.mapping.potential.ARG', checkIfExists: true), ] input[1] = 'tsv' input[2] = '1.0.2' @@ -43,7 +43,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/hamronization/genome.mapping.potential.ARG', checkIfExists: true), ] input[1] = 'tsv' input[2] = '1.0.2' diff --git a/modules/nf-core/hamronization/fargene/tests/main.nf.test b/modules/nf-core/hamronization/fargene/tests/main.nf.test index 39fc6854..a5c5f2f7 100644 --- a/modules/nf-core/hamronization/fargene/tests/main.nf.test +++ b/modules/nf-core/hamronization/fargene/tests/main.nf.test @@ -20,7 +20,7 @@ nextflow_process { """ input[0] = Channel.fromList([ tuple([ id:'test', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['illumina']['test1_contigs_fa_gz'], checkIfExists: true)) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/illumina/fasta/test1.contigs.fa.gz', checkIfExists: true)) ]) """ } diff --git a/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap b/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap index 92109281..b60c696b 100644 --- a/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap +++ b/modules/nf-core/hamronization/fargene/tests/main.nf.test.snap @@ -6,10 +6,10 @@ ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.4" }, - "timestamp": "2024-02-08T01:00:12.698539434" + "timestamp": "2024-08-12T15:18:12.580157967" }, "hamronization/fargene - stub": { "content": [ diff --git a/modules/nf-core/hamronization/summarize/tests/main.nf.test b/modules/nf-core/hamronization/summarize/tests/main.nf.test index 0c3da24c..dc2da33e 100644 --- a/modules/nf-core/hamronization/summarize/tests/main.nf.test +++ b/modules/nf-core/hamronization/summarize/tests/main.nf.test @@ -17,7 +17,7 @@ nextflow_process { """ input[0] = [ [ id:'test1', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/hamronization/genome.mapping.potential.ARG', checkIfExists: true), ] input[1] = 'tsv' input[2] = '1.0.2' @@ -32,7 +32,7 @@ nextflow_process { """ input[0] = [ [ id:'test2', single_end:false ], // meta map - file(params.test_data['bacteroides_fragilis']['hamronization']['genome_mapping_potential_arg'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/hamronization/genome.mapping.potential.ARG', checkIfExists: true), ] input[1] = 'tsv' input[2] = '1.0.2' diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test b/modules/nf-core/mmseqs/createdb/tests/main.nf.test index 60d73419..d4a4f0c8 100644 --- a/modules/nf-core/mmseqs/createdb/tests/main.nf.test +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test @@ -15,7 +15,7 @@ nextflow_process { """ input[0] = [ [ id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['illumina']['contigs_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fasta/contigs.fasta', checkIfExists: true) ] """ } @@ -24,8 +24,11 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.db).match("contig_db") }, - { assert process.out.versions } + { assert snapshot( + process.out.db, + process.out.versions + ).match() + } ) } @@ -39,7 +42,7 @@ nextflow_process { input[0] = [ [ id:'test' ], - file(params.test_data['sarscov2']['genome']['proteome_fasta_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/proteome.fasta.gz', checkIfExists: true) ] """ } @@ -48,8 +51,11 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out.db).match("protein_gz_db") }, - { assert process.out.versions } + { assert snapshot( + process.out.db, + process.out.versions + ).match() + } ) } diff --git a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap index 0c600c1f..a24c4118 100644 --- a/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/createdb/tests/main.nf.test.snap @@ -1,47 +1,61 @@ { - "protein_gz_db": { + "Should build an mmseqs db from a contigs fasta file": { "content": [ [ [ { - "id": "test" + "id": "test", + "single_end": false }, [ - "test:md5,4b494965ed7ab67da8ca3f39523eb104", - "test.dbtype:md5,152afd7bf4dbe26f85032eee0269201a", - "test.index:md5,46f9d884e9a7f442fe1cd2ce339734e3", - "test.lookup:md5,3e27cb93d9ee875ad42a6f32f5651bdc", - "test.source:md5,eaa64fc8a5f7ec1ee49b0dcbd1a72e9d", - "test_h:md5,6e798b81c70d191f78939c2dd6223a7f", + "test:md5,7c3c2c5926cf8fa82e66b9628f680256", + "test.dbtype:md5,c8ed20c23ba91f4577f84c940c86c7db", + "test.index:md5,5b2fd8abd0ad3fee24738af7082e6a6e", + "test.lookup:md5,32f88756dbcb6aaf7b239b0d61730f1b", + "test.source:md5,9ada5b3ea6e1a7e16c4418eb98ae8d9d", + "test_h:md5,8c29f5ed94d83d7115e9c8a883ce358d", "test_h.dbtype:md5,8895d3d8e9322aedbf45249dfb3ddb0a", - "test_h.index:md5,d5ac49ff56df064b980fa0eb5da57673" + "test_h.index:md5,87c7c8c6d16018ebfaa6f408391a5ae2" ] ] + ], + [ + "versions.yml:md5,e644cbe263d4560298438a24f268eb6f" ] ], - "timestamp": "2023-11-21T12:10:12.018974702" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-09T10:01:44.163384" }, - "contig_db": { + "Should build an mmseqs db from a zipped amino acid sequence file": { "content": [ [ [ { - "id": "test", - "single_end": false + "id": "test" }, [ - "test:md5,7c3c2c5926cf8fa82e66b9628f680256", - "test.dbtype:md5,c8ed20c23ba91f4577f84c940c86c7db", - "test.index:md5,5b2fd8abd0ad3fee24738af7082e6a6e", - "test.lookup:md5,32f88756dbcb6aaf7b239b0d61730f1b", - "test.source:md5,9ada5b3ea6e1a7e16c4418eb98ae8d9d", - "test_h:md5,8c29f5ed94d83d7115e9c8a883ce358d", + "test:md5,4b494965ed7ab67da8ca3f39523eb104", + "test.dbtype:md5,152afd7bf4dbe26f85032eee0269201a", + "test.index:md5,46f9d884e9a7f442fe1cd2ce339734e3", + "test.lookup:md5,3e27cb93d9ee875ad42a6f32f5651bdc", + "test.source:md5,eaa64fc8a5f7ec1ee49b0dcbd1a72e9d", + "test_h:md5,6e798b81c70d191f78939c2dd6223a7f", "test_h.dbtype:md5,8895d3d8e9322aedbf45249dfb3ddb0a", - "test_h.index:md5,87c7c8c6d16018ebfaa6f408391a5ae2" + "test_h.index:md5,d5ac49ff56df064b980fa0eb5da57673" ] ] + ], + [ + "versions.yml:md5,e644cbe263d4560298438a24f268eb6f" ] ], - "timestamp": "2023-11-21T12:10:04.7348329" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-09T10:01:48.894044" } } \ No newline at end of file diff --git a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test index e9d4f994..1aa7463d 100644 --- a/modules/nf-core/mmseqs/createtsv/tests/main.nf.test +++ b/modules/nf-core/mmseqs/createtsv/tests/main.nf.test @@ -24,7 +24,7 @@ nextflow_process { """ input[0] = [ [ id:'test_query', single_end:false ], - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true) ] """ } @@ -76,7 +76,7 @@ nextflow_process { """ input[0] = [ [ id:'test_query', single_end:true ], - file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/mmseqs.tar.gz', checkIfExists: true), ] """ } @@ -87,7 +87,7 @@ nextflow_process { """ input[0] = [ [ id:'test_target', single_end:true ], - file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/mmseqs.tar.gz', checkIfExists: true), ] """ } @@ -98,7 +98,7 @@ nextflow_process { """ input[0] = [ [ id:'test_result', single_end:true ], - file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/mmseqs.tar.gz', checkIfExists: true), ] """ } @@ -140,7 +140,7 @@ nextflow_process { """ input[0] = [ [ id:'test_query', single_end:false ], - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true) ] """ } @@ -193,7 +193,7 @@ nextflow_process { """ input[0] = [ [ id:'test_query', single_end:true ], - file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/mmseqs.tar.gz', checkIfExists: true), ] """ } @@ -204,7 +204,7 @@ nextflow_process { """ input[0] = [ [ id:'test_target', single_end:true ], - file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/mmseqs.tar.gz', checkIfExists: true), ] """ } @@ -215,7 +215,7 @@ nextflow_process { """ input[0] = [ [ id:'test_result', single_end:true ], - file(params.test_data['sarscov2']['genome']['mmseqs_tar_gz'], checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/db/mmseqs.tar.gz', checkIfExists: true), ] """ } diff --git a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test index 90b356ae..95f1bc22 100644 --- a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test +++ b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test @@ -19,8 +19,8 @@ nextflow_process { """ input[0] = [ [ id:'test_query', single_end:false ], - file(params.test_data['bacteroides_fragilis']['genome']['genome_fna_gz'], checkIfExists: true) - ] + file(params.modules_testdata_base_path + 'genomics/prokaryotes/bacteroides_fragilis/genome/genome.fna.gz', checkIfExists: true) + ] """ } } @@ -28,9 +28,9 @@ nextflow_process { run("MMSEQS_DATABASES") { script "modules/nf-core/mmseqs/databases/main.nf" process { - """ - input[0] = 'SILVA' - """ + """ + input[0] = 'SILVA' + """ } } } @@ -49,8 +49,10 @@ nextflow_process { assertAll( { assert process.success }, { assert snapshot( - file(process.out.db_taxonomy.get(0).get(1)).list().sort() ).match()}, - { assert process.out.versions } + file(process.out.db_taxonomy[0][1]).list().sort(), + process.out.versions + ).match() + } ) } } @@ -71,9 +73,7 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot( - file(process.out.db_taxonomy.get(0).get(1)).list().sort() ).match()}, - { assert process.out.versions } + { assert snapshot(process.out).match() } ) } } diff --git a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap index d1b57c05..225680ac 100644 --- a/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap +++ b/modules/nf-core/mmseqs/taxonomy/tests/main.nf.test.snap @@ -1,44 +1,113 @@ { "mmseqs/taxonomy - bacteroides_fragilis - genome_nt": { "content": [ - "test_query.0", - "test_query.1", - "test_query.dbtype", - "test_query.index" + [ + "test_query.0", + "test_query.1", + "test_query.dbtype", + "test_query.index" + ], + [ + "versions.yml:md5,a8f24dca956a1c84099ff129f826c63f" + ] ], - "timestamp": "2024-02-26T16:35:10.953102408" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-09T10:11:53.632751" }, "mmseqs/taxonomy - bacteroides_fragilis - genome_nt - stub": { "content": [ - "test_query.0", - "test_query.1", - "test_query.10", - "test_query.11", - "test_query.12", - "test_query.13", - "test_query.14", - "test_query.15", - "test_query.16", - "test_query.17", - "test_query.18", - "test_query.19", - "test_query.2", - "test_query.20", - "test_query.21", - "test_query.22", - "test_query.23", - "test_query.24", - "test_query.25", - "test_query.3", - "test_query.4", - "test_query.5", - "test_query.6", - "test_query.7", - "test_query.8", - "test_query.9", - "test_query.dbtype", - "test_query.index" + { + "0": [ + [ + { + "id": "test_query", + "single_end": false + }, + [ + "test_query.0:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.1:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.10:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.11:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.12:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.13:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.14:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.15:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.16:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.17:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.18:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.19:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.2:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.20:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.21:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.22:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.23:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.24:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.25:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.3:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.4:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.5:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.6:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.7:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.8:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.9:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.index:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "1": [ + "versions.yml:md5,a8f24dca956a1c84099ff129f826c63f" + ], + "db_taxonomy": [ + [ + { + "id": "test_query", + "single_end": false + }, + [ + "test_query.0:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.1:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.10:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.11:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.12:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.13:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.14:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.15:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.16:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.17:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.18:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.19:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.2:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.20:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.21:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.22:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.23:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.24:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.25:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.3:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.4:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.5:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.6:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.7:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.8:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.9:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.dbtype:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_query.index:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "versions": [ + "versions.yml:md5,a8f24dca956a1c84099ff129f826c63f" + ] + } ], - "timestamp": "2024-02-26T16:35:20.111282029" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.4" + }, + "timestamp": "2024-08-09T10:12:00.148815" } } \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 2121492d..0eb9d9c9 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.23 + - bioconda::multiqc=1.24 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 459dfea5..9790c23c 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.23--pyhdfd78af_0' : - 'biocontainers/multiqc:1.23--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.24--pyhdfd78af_0' : + 'biocontainers/multiqc:1.24--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -25,6 +25,7 @@ process MULTIQC { script: def args = task.ext.args ?: '' + def prefix = task.ext.prefix ? "--filename ${task.ext.prefix}.html" : '' def config = multiqc_config ? "--config $multiqc_config" : '' def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' def logo = multiqc_logo ? /--cl-config 'custom_logo: "${multiqc_logo}"'/ : '' @@ -35,6 +36,7 @@ process MULTIQC { --force \\ $args \\ $config \\ + $prefix \\ $extra_config \\ $logo \\ $replace \\ diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index 45e95e5d..ef35f6d5 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,7 +2,7 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,87904cd321df21fac35d18f0fc01bb19" + "versions.yml:md5,0c5c5c2a79011c26b34b0b0e80b7c8e2" ] ], "meta": { @@ -17,7 +17,7 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,87904cd321df21fac35d18f0fc01bb19" + "versions.yml:md5,0c5c5c2a79011c26b34b0b0e80b7c8e2" ] ], "meta": { @@ -29,7 +29,7 @@ "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,87904cd321df21fac35d18f0fc01bb19" + "versions.yml:md5,0c5c5c2a79011c26b34b0b0e80b7c8e2" ] ], "meta": { @@ -38,4 +38,4 @@ }, "timestamp": "2024-07-10T11:26:56.709849369" } -} \ No newline at end of file +} diff --git a/modules/nf-core/prodigal/tests/main.nf.test b/modules/nf-core/prodigal/tests/main.nf.test index 5bcb67d5..446bd0d1 100644 --- a/modules/nf-core/prodigal/tests/main.nf.test +++ b/modules/nf-core/prodigal/tests/main.nf.test @@ -14,7 +14,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gff' """ @@ -35,7 +35,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gbk' """ @@ -59,7 +59,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gff' """ @@ -83,7 +83,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gbk' """ diff --git a/modules/nf-core/prokka/tests/main.nf.test b/modules/nf-core/prokka/tests/main.nf.test new file mode 100644 index 00000000..dca19bba --- /dev/null +++ b/modules/nf-core/prokka/tests/main.nf.test @@ -0,0 +1,50 @@ +nextflow_process { + + name "Test Process PROKKA" + script "../main.nf" + process "PROKKA" + + tag "modules" + tag "modules_nfcore" + tag "prokka" + + test("Prokka - sarscov2 - genome.fasta") { + + when { + process { + """ + input[0] = Channel.fromList([ + tuple([ id:'test', single_end:false ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true)) + ]) + input[1] = [] + input[2] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.gbk.get(0).get(1)).exists() }, + { assert path(process.out.log.get(0).get(1)).exists() }, + { assert path(process.out.sqn.get(0).get(1)).exists() }, + { assert snapshot( + process.out.gff, + process.out.fna, + process.out.faa, + process.out.ffn, + process.out.fsa, + process.out.tbl, + process.out.err, + process.out.txt, + process.out.tsv, + process.out.versions + ).match() + } + ) + } + + } + +} diff --git a/modules/nf-core/prokka/tests/main.nf.test.snap b/modules/nf-core/prokka/tests/main.nf.test.snap new file mode 100644 index 00000000..874c989d --- /dev/null +++ b/modules/nf-core/prokka/tests/main.nf.test.snap @@ -0,0 +1,95 @@ +{ + "Prokka - sarscov2 - genome.fasta": { + "content": [ + [ + [ + { + "id": "test", + "single_end": false + }, + "test.gff:md5,5dbfb8fcf2db020564c16045976a0933" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna:md5,787307f29a263e5657cc276ebbf7e2b3" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa:md5,a4ceda83262b3c222a6b1f508fb9e24b" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.ffn:md5,80f474b5367b7ea5ed23791935f65e34" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fsa:md5,71bbefcb7f12046bcd3263f58cfd5404" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.tbl:md5,d8f816a066ced94b62d9618b13fb8add" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.err:md5,b3daedc646fddd422824e2b3e5e9229d" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.txt:md5,b40e485ffc8eaf1feacf8d79d9751a33" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.tsv:md5,da7c720c3018c5081d6a70b517b7d450" + ] + ], + [ + "versions.yml:md5,e83a22fe02167e290d90853b45650db9" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.3" + }, + "timestamp": "2024-07-30T12:34:20.447734" + } +} \ No newline at end of file diff --git a/modules/nf-core/prokka/tests/tags.yml b/modules/nf-core/prokka/tests/tags.yml new file mode 100644 index 00000000..a2dc7bdc --- /dev/null +++ b/modules/nf-core/prokka/tests/tags.yml @@ -0,0 +1,2 @@ +prokka: + - "modules/nf-core/prokka/**" diff --git a/modules/nf-core/pyrodigal/tests/main.nf.test b/modules/nf-core/pyrodigal/tests/main.nf.test index 95ea3b2b..faa7c8ec 100644 --- a/modules/nf-core/pyrodigal/tests/main.nf.test +++ b/modules/nf-core/pyrodigal/tests/main.nf.test @@ -14,7 +14,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gff' """ @@ -35,7 +35,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gbk' """ @@ -45,7 +45,13 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out).match() } + { assert snapshot( + path(process.out.annotations.get(0).get(1)).linesGzip[14..22], + process.out.faa, + process.out.fna, + process.out.score, + process.out.versions, + ).match() } ) } } @@ -57,7 +63,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gff' """ @@ -83,7 +89,7 @@ nextflow_process { """ input[0] = [ [id:'test', single_end:false ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] input[1] = 'gbk' """ diff --git a/modules/nf-core/pyrodigal/tests/main.nf.test.snap b/modules/nf-core/pyrodigal/tests/main.nf.test.snap index 82f4c48d..827fdaaa 100644 --- a/modules/nf-core/pyrodigal/tests/main.nf.test.snap +++ b/modules/nf-core/pyrodigal/tests/main.nf.test.snap @@ -16,92 +16,53 @@ }, "pyrodigal - sarscov2 - gbk": { "content": [ - { - "0": [ - [ - { - "id": "test", - "single_end": false - }, - "test.gbk.gz:md5,2dcc29d50022d1d74ea1133a60c5bd51" - ] - ], - "1": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" - ] - ], - "2": [ - [ - { - "id": "test", - "single_end": false - }, - "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" - ] - ], - "3": [ - [ - { - "id": "test", - "single_end": false - }, - "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" - ] - ], - "4": [ - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" - ], - "annotations": [ - [ - { - "id": "test", - "single_end": false - }, - "test.gbk.gz:md5,2dcc29d50022d1d74ea1133a60c5bd51" - ] - ], - "faa": [ - [ - { - "id": "test", - "single_end": false - }, - "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" - ] - ], - "fna": [ - [ - { - "id": "test", - "single_end": false - }, - "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" - ] - ], - "score": [ - [ - { - "id": "test", - "single_end": false - }, - "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" - ] - ], - "versions": [ - "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + [ + " CDS 310..13476", + " /codon_start=1", + " /inference=\"ab initio prediction:pyrodigal:3.3.0\"", + " /locus_tag=\"MT192765.1_1\"", + " /transl_table=11", + " /translation=\"MPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLP", + " QLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVPHVGEIPVAYRKV", + " LLRKNGNKGAGGHSYGADLKSFDLGDELGTDPYEDFQENWNTKHSSGVTRELMRELNGG", + " AYTRYVDNNFCGPDGYPLECIKDLLARAGKASCTLSEQLDFIDTKRGVYCCREHEHEIA" + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.faa.gz:md5,7168b854103f3586ccfdb71a44c389f7" ] - } + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.fna.gz:md5,1bc8a05bcb72a3c324f5e4ffaa716d3b" + ] + ], + [ + [ + { + "id": "test", + "single_end": false + }, + "test.score.gz:md5,c0703a9e662ae0b21c7bbb082ef3fb5f" + ] + ], + [ + "versions.yml:md5,4aab54554829148e01cc0dc7bf6cb5d3" + ] ], "meta": { - "nf-test": "0.8.4", - "nextflow": "23.10.1" + "nf-test": "0.9.0", + "nextflow": "24.04.3" }, - "timestamp": "2024-03-18T15:42:04.374845155" + "timestamp": "2024-07-30T06:09:40.289778252" }, "pyrodigal - sarscov2 - gff": { "content": [ diff --git a/modules/nf-core/seqkit/seq/tests/main.nf.test b/modules/nf-core/seqkit/seq/tests/main.nf.test index 3ed23945..9fd1c085 100644 --- a/modules/nf-core/seqkit/seq/tests/main.nf.test +++ b/modules/nf-core/seqkit/seq/tests/main.nf.test @@ -16,7 +16,7 @@ nextflow_process { """ input[0] = [ [ id:'test' ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] """ } @@ -37,7 +37,7 @@ nextflow_process { """ input[0] = [ [ id:'test' ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta.gz', checkIfExists: true) ] """ } @@ -58,7 +58,7 @@ nextflow_process { """ input[0] = [ [ id:'test' ], // meta map - file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] """ } @@ -79,7 +79,7 @@ nextflow_process { """ input[0] = [ [ id:'test_1' ], // meta map - file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] """ } @@ -103,7 +103,7 @@ nextflow_process { """ input[0] = [ [ id:'test' ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] """ } @@ -127,7 +127,7 @@ nextflow_process { """ input[0] = [ [ id:'genome' ], // meta map - file(params.test_data['sarscov2']['genome']['genome_fasta'], checkIfExists: true) + file(params.modules_testdata_base_path + 'genomics/sarscov2/genome/genome.fasta', checkIfExists: true) ] """ } diff --git a/modules/nf-core/tabix/bgzip/environment.yml b/modules/nf-core/tabix/bgzip/environment.yml index 361c078b..56cc0fb1 100644 --- a/modules/nf-core/tabix/bgzip/environment.yml +++ b/modules/nf-core/tabix/bgzip/environment.yml @@ -5,4 +5,4 @@ channels: - defaults dependencies: - bioconda::tabix=1.11 - - bioconda::htslib=1.19.1 + - bioconda::htslib=1.20 diff --git a/modules/nf-core/tabix/bgzip/main.nf b/modules/nf-core/tabix/bgzip/main.nf index 3065dab0..67991c74 100644 --- a/modules/nf-core/tabix/bgzip/main.nf +++ b/modules/nf-core/tabix/bgzip/main.nf @@ -4,8 +4,8 @@ process TABIX_BGZIP { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/htslib:1.19.1--h81da01d_1' : - 'biocontainers/htslib:1.19.1--h81da01d_1' }" + 'https://depot.galaxyproject.org/singularity/htslib:1.20--h5efdd21_2' : + 'biocontainers/htslib:1.20--h5efdd21_2' }" input: tuple val(meta), path(input) diff --git a/modules/nf-core/tabix/bgzip/tests/main.nf.test b/modules/nf-core/tabix/bgzip/tests/main.nf.test index 95fd4c50..d784aa07 100644 --- a/modules/nf-core/tabix/bgzip/tests/main.nf.test +++ b/modules/nf-core/tabix/bgzip/tests/main.nf.test @@ -15,7 +15,7 @@ nextflow_process { """ input[0] = [ [ id:'bgzip_test' ], - [ file(params.test_data['sarscov2']['illumina']['test_vcf'], checkIfExists: true) ] + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/vcf/test.vcf', checkIfExists: true) ] ] """ } @@ -39,7 +39,7 @@ nextflow_process { """ input[0] = [ [ id:'bedgz_test' ], - [ file(params.test_data['homo_sapiens']['genome']['genome_bed_gz'], checkIfExists: true) ] + [ file(params.modules_testdata_base_path + 'genomics/homo_sapiens/genome/genome.bed.gz', checkIfExists: true) ] ] """ } @@ -66,7 +66,7 @@ nextflow_process { """ input[0] = [ [ id:"test_stub" ], - [ file(params.test_data['sarscov2']['illumina']['test_vcf'], checkIfExists: true) ] + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/vcf/test.vcf', checkIfExists: true) ] ] """ } @@ -91,7 +91,7 @@ nextflow_process { """ input[0] = [ [ id:"gzi_compress_test" ], - [ file(params.test_data['sarscov2']['illumina']['test_vcf'], checkIfExists: true) ] + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/vcf/test.vcf', checkIfExists: true) ] ] """ } diff --git a/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap b/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap index 53d59932..0748143f 100644 --- a/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap +++ b/modules/nf-core/tabix/bgzip/tests/main.nf.test.snap @@ -3,6 +3,10 @@ "content": [ "gzi_compress_test.vcf.gz.gzi" ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, "timestamp": "2024-02-19T14:52:29.328146" }, "homo_genome_bedgz_compress": { @@ -20,7 +24,7 @@ ], "2": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ], "gzi": [ @@ -34,16 +38,24 @@ ] ], "versions": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ] } ], - "timestamp": "2024-02-19T14:52:12.422209" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-19T11:28:34.159992362" }, "test_stub": { "content": [ "test_stub.vcf.gz" ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, "timestamp": "2024-02-19T14:52:20.811489" }, "sarscov2_vcf_bgzip_compress": { @@ -61,7 +73,7 @@ ], "2": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ], "gzi": [ @@ -75,11 +87,15 @@ ] ], "versions": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ] } ], - "timestamp": "2024-02-19T14:52:03.706028" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-19T11:28:22.087769106" }, "sarscov2_vcf_bgzip_compress_gzi": { "content": [ @@ -101,7 +117,7 @@ ] ], "2": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ], "gzi": [ [ @@ -120,22 +136,34 @@ ] ], "versions": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ] } ], - "timestamp": "2024-02-19T14:52:29.271494" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-19T11:28:57.15091665" }, "bgzip_test": { "content": [ "bgzip_test.vcf.gz" ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, "timestamp": "2024-02-19T14:52:03.768295" }, "bedgz_test": { "content": [ "bedgz_test.bed" ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, "timestamp": "2024-02-19T14:52:12.453855" }, "sarscov2_vcf_bgzip_compress_stub": { @@ -158,7 +186,7 @@ ] ], "2": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ], "gzi": [ [ @@ -177,10 +205,14 @@ ] ], "versions": [ - "versions.yml:md5,e023292de6ee109a44fc67475d658174" + "versions.yml:md5,753c29916d45debdde52f4ac7c745f61" ] } ], - "timestamp": "2024-02-19T14:52:20.769619" + "meta": { + "nf-test": "0.8.4", + "nextflow": "24.04.2" + }, + "timestamp": "2024-07-19T11:28:45.219404786" } } \ No newline at end of file From 09f61d13c6dcb81f90a53a97dda4502c054fdc32 Mon Sep 17 00:00:00 2001 From: jasmezz Date: Wed, 21 Aug 2024 17:16:10 +0200 Subject: [PATCH 341/341] Fix test_bgc_pyrodigal config --- conf/test_bgc_pyrodigal.config | 3 --- 1 file changed, 3 deletions(-) diff --git a/conf/test_bgc_pyrodigal.config b/conf/test_bgc_pyrodigal.config index 16a144ca..f5ef07a9 100644 --- a/conf/test_bgc_pyrodigal.config +++ b/conf/test_bgc_pyrodigal.config @@ -27,9 +27,6 @@ params { run_arg_screening = false run_amp_screening = false run_bgc_screening = true - bgc_antismash_db = "/home/jasmin/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash/databases/" - bgc_antismash_installdir = "/home/jasmin/miniconda3/envs/antismash710/lib/python3.10/site-packages/antismash/" - bgc_deepbgc_db = "/home/jasmin/deepbgc_db" bgc_run_hmmsearch = true bgc_hmmsearch_models = 'https://raw.githubusercontent.com/antismash/antismash/fd61de057e082fbf071732ac64b8b2e8883de32f/antismash/detection/hmm_detection/data/ToyB.hmm'

      Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

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Validate parameters and print summary to screen // - public static void initialise(workflow, params, log) { + public static void initialise(workflow, params, log, args) { // Print workflow version and exit on --version if (params.version) { @@ -35,6 +35,8 @@ class WorkflowMain { // Check that a -profile or Nextflow config has been provided to run the pipeline NfcoreTemplate.checkConfigProvided(workflow, log) + // Check that the profile doesn't contain spaces and doesn't end with a trailing comma + checkProfile(workflow.profile, args, log) // Check that conda channels are set-up correctly if (workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1) { @@ -60,4 +62,16 @@ class WorkflowMain { } return null } + + // + // Exit pipeline if --profile contains spaces + // + private static void checkProfile(profile, args, log) { + if (profile.endsWith(',')) { + Nextflow.error "Profile cannot end with a trailing comma. Please remove the comma from the end of the profile string.\nHint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." + } + if (args[0]) { + log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${args[0]}` has been detected.\n Hint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." + } + } } diff --git a/lib/nfcore_external_java_deps.jar b/lib/nfcore_external_java_deps.jar deleted file mode 100644 index 805c8bb5e4fd43a12a5891eea5a68788309629b0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2291171 zcma%i1CS<7mu}m(-Ea4_?dhK8v~AnAZQHhO+qP}n-E-&Lf8*Yb{bM(7MpZ;s){{|L znGpxiIY(9k6buar3JMCSNkdW|=)W{*ATS^)VMTsgF=-L{?{Od?P#{?eNT`1hApZ%I z{U0Zz{YCuW$x{5%Vj{u{igZ#U4^op8k`lCZbMO+hRMV3)4e|_&%)3YSbmCGpVp4NX zni_mKLGakt&P12{r^KCD0GPa9sIuy`fu+agt?8O-hY9i{WloGe}y@kSsDEY_Fud9 z-?2ab4J)MQXe4E3Xl-U<>PRMQZ)0m@@90KnV5#Te5Tz`pvZ0Lj4F<9%Flh(`Qb;Tn zMV!iFmH{S^fF*j#MCKRUd`7m>9||*;WE32I_6pg4-Q1C#ke$$aVmP-TtfJ+j+N9;Q z>bxN=bCVQkg$Jzty71(+~A9}ZfANuYIVnTdW!??Sj)Ti-Qpk8XgPDab8pk2QD&dwUl=iFhd1c$C2uMVagr zWc@z9s$#g__{3?VGb#)^fSNp^lZh zU>MI!D?+L)nyth{@@L0+B&_M8iR08L)G6#PZQLFmvz-9DlZkwRWigRIyI4xYr7>tRJ-N6MlBB`nJQ!!8D)mI2lB3PP;dC{<{Td>^ 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