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nextflow.config
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nextflow.config
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/*
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
nf-core/proteinfold Nextflow config file
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Default config options for all compute environments
----------------------------------------------------------------------------------------
*/
// Global default params, used in configs
params {
// Input options
input = null
mode = 'alphafold2' // {alphafold2, colabfold, esmfold}
use_gpu = false
// Alphafold2 parameters
alphafold2_mode = "standard"
max_template_date = "2020-05-14"
full_dbs = false // true full_dbs, false reduced_dbs
alphafold2_model_preset = "monomer" // for AF2 {monomer (default), monomer_casp14, monomer_ptm, multimer}
alphafold2_db = null
// Alphafold2 links
bfd_link = null
small_bfd_link = null
alphafold2_params_link = null
mgnify_link = null
pdb70_link = null
pdb_mmcif_link = null
pdb_obsolete_link = null
uniref30_alphafold2_link = null
uniref90_link = null
pdb_seqres_link = null
uniprot_sprot_link = null
uniprot_trembl_link = null
// Alphafold2 paths
bfd_path = null
small_bfd_path = null
alphafold2_params_path = null
mgnify_path = null
pdb70_path = null
pdb_mmcif_path = null
uniref30_alphafold2_path = null
uniref90_path = null
pdb_seqres_path = null
uniprot_path = null
// Colabfold parameters
colabfold_server = "webserver"
colabfold_model_preset = "alphafold2_ptm" // {'auto', 'alphafold2', 'alphafold2_ptm', 'alphafold2_multimer_v1', 'alphafold2_multimer_v2', 'alphafold2_multimer_v3'}
num_recycles_colabfold = 3
use_amber = true
colabfold_db = null
db_load_mode = 0
host_url = null
use_templates = true
create_colabfold_index = false
// Colabfold links
colabfold_db_link = null
uniref30_colabfold_link = null
// Colabfold paths
colabfold_db_path = null
uniref30_colabfold_path = null
// Esmfold parameters
esmfold_db = null
esmfold_model_preset = "monomer"
num_recycles_esmfold = 4
// Esmfold links
esmfold_3B_v1 = null
esm2_t36_3B_UR50D = null
esm2_t36_3B_UR50D_contact_regression = null
// Esmfold paths
esmfold_params_path = null
// Process skipping options
skip_multiqc = 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
pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/'
// Config options
config_profile_name = null
config_profile_description = null
custom_config_version = 'master'
custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}"
config_profile_contact = null
config_profile_url = null
// Max resource options
// Defaults only, expecting to be overwritten
max_memory = '128.GB'
max_cpus = 16
max_time = '240.h'
// Schema validation default options
validationFailUnrecognisedParams = false
validationLenientMode = false
validationSchemaIgnoreParams = ''
validationShowHiddenParams = false
validate_params = true
}
// Load base.config by default for all pipelines
includeConfig 'conf/base.config'
// Load nf-core custom profiles from different Institutions
try {
includeConfig "${params.custom_config_base}/nfcore_custom.config"
} catch (Exception e) {
System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config")
}
// Load nf-core/proteinfold custom profiles from different institutions.
try {
includeConfig "${params.custom_config_base}/pipeline/proteinfold.config"
} catch (Exception e) {
System.err.println("WARNING: Could not load nf-core/config/proteinfold profiles: ${params.custom_config_base}/pipeline/proteinfold.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
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
}
docker {
docker.enabled = true
docker.userEmulation = true
if (params.use_gpu) {
docker.runOptions = '--gpus all'
} else {
docker.runOptions = '-u $(id -u):$(id -g)'
}
conda.enabled = false
singularity.enabled = false
podman.enabled = false
shifter.enabled = false
charliecloud.enabled = false
apptainer.enabled = false
}
arm {
if (params.use_gpu) {
docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64 --gpus all'
} else {
docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64'
}
}
singularity {
singularity.enabled = true
singularity.autoMounts = true
if (params.use_gpu) { singularity.runOptions = '--nv' }
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
}
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
}
test { includeConfig 'conf/test.config' }
test_alphafold2_split { includeConfig 'conf/test_alphafold_split.config' }
test_alphafold2_download { includeConfig 'conf/test_alphafold_download.config' }
test_colabfold_local { includeConfig 'conf/test_colabfold_local.config' }
test_colabfold_webserver { includeConfig 'conf/test_colabfold_webserver.config' }
test_colabfold_download { includeConfig 'conf/test_colabfold_download.config' }
test_esmfold { includeConfig 'conf/test_esmfold.config' }
test_full { includeConfig 'conf/test_full.config' }
test_full_alphafold2_standard { includeConfig 'conf/test_full.config' }
test_full_alphafold2_split { includeConfig 'conf/test_full_alphafold_split.config' }
test_full_alphafold2_multimer { includeConfig 'conf/test_full_alphafold_multimer.config' }
test_full_colabfold_local { includeConfig 'conf/test_full_colabfold_local.config' }
test_full_colabfold_webserver { includeConfig 'conf/test_full_colabfold_webserver.config' }
test_full_colabfold_multimer { includeConfig 'conf/test_full_colabfold_webserver_multimer.config' }
test_full_esmfold { includeConfig 'conf/test_full_esmfold.config' }
test_full_esmfold_multimer { includeConfig 'conf/test_full_esmfold_multimer.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 '[email protected]' // 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/proteinfold'
author = """Athanasios Baltzis, Jose Espinosa-Carrasco, Harshil Patel"""
homePage = 'https://github.com/nf-core/proteinfold'
description = """Protein 3D structure prediction pipeline"""
mainScript = 'main.nf'
nextflowVersion = '!>=23.04.0'
version = '1.1.1'
doi = '10.5281/zenodo.7629996'
}
// Load modules.config for DSL2 module specific options
includeConfig 'conf/modules.config'
// Load modules config for pipeline specific modes
if (params.mode == 'alphafold2') {
includeConfig 'conf/modules_alphafold2.config'
} else if (params.mode == 'colabfold') {
includeConfig 'conf/modules_colabfold.config'
} else if (params.mode == 'esmfold') {
includeConfig 'conf/modules_esmfold.config'
}
// Load links to DBs and parameters
includeConfig 'conf/dbs.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
}
}
}