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add tests to GH (#12)
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* add tests on GH actions
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zachcp authored Jul 20, 2024

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1 parent 6a62a46 commit 85d8560
Showing 30 changed files with 29,835 additions and 7 deletions.
2 changes: 1 addition & 1 deletion .github/workflows/docs.yaml
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name: Docs
on:
push:
branches: [main, 20240719-view]
branches: [main]
permissions:
contents: read
pages: write
21 changes: 21 additions & 0 deletions .github/workflows/tests.yaml
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name: Tests
on:
push:
branches:
- "**"
pull_request:
branches:
- "**"
jobs:
test:
name: Run Tests
runs-on: ubuntu-latest
steps:
- name: Checkout repository
uses: actions/checkout@v4
- name: Setup Rust
uses: dtolnay/rust-toolchain@stable
- name: Configure cache
uses: Swatinem/rust-cache@v2
- name: Run tests
run: cargo test --verbose
6 changes: 3 additions & 3 deletions src/lib.rs
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@@ -10,9 +10,9 @@
//!
//! ## Usage
//!
//! ```rust
//! use pymolparsing::psedata::PSEData;
//! let pse_data = PSEData::load("path/to/file.pse");
//! ```no_run
//! use pseutils::pymolparsing::psedata::PSEData;
//! let psedata = PSEData::load("path/to/file.pse").expect("local pse path");
//! // Work with the loaded PSE data
//! psedata.to_disk_full("my_output_directory");
//! ```
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39 changes: 39 additions & 0 deletions tests/mol-spec-data/1cbs/annotations.cif
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# Test annotations #

# Chain Annotation (label)
loop_
_mvs_test_chain_label_annotation.label_asym_id
_mvs_test_chain_label_annotation.label_entity_id
_mvs_test_chain_label_annotation.tooltip
_mvs_test_chain_label_annotation.color
# polymer
A . polymer '#AAAAAA'
# REA ligand
B . ligand '#FF0000'

# Residue Annotation (auth)
loop_
_mvs_test_auth_residue_annotation.auth_asym_id
_mvs_test_auth_residue_annotation.auth_seq_id
_mvs_test_auth_residue_annotation.pdbx_PDB_ins_code
_mvs_test_auth_residue_annotation.tooltip
_mvs_test_auth_residue_annotation.color
# not possible to annotate the whole polymer using this
# REA ligand
A 200 . ligand '#FF0000'

# Residue Range Annotation (auth)
loop_
_mvs_test_auth_residue_range_annotation.auth_asym_id
_mvs_test_auth_residue_range_annotation.beg_auth_seq_id
_mvs_test_auth_residue_range_annotation.beg_pdbx_PDB_ins_code
_mvs_test_auth_residue_range_annotation.end_auth_seq_id
_mvs_test_auth_residue_range_annotation.end_pdbx_PDB_ins_code
_mvs_test_auth_residue_range_annotation.tooltip
_mvs_test_auth_residue_range_annotation.color
# polymer
A 1 . 137 . polymer '#AAAAAA'
# REA ligand
A 200 . 200 . ligand '#FF0000'

#
3 changes: 3 additions & 0 deletions tests/mol-spec-data/1cbs/auth_residue.json
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[
{ "auth_asym_id": "A", "auth_seq_id": 200, "pdbx_PDB_ins_code": null, "tooltip": "ligand", "color": "#FF0000" }
]
7 changes: 7 additions & 0 deletions tests/mol-spec-data/1cbs/auth_residue_range.json
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{
"auth_asym_id": ["A", "A"],
"beg_auth_seq_id": [1, 200],
"end_auth_seq_id": [137, 200],
"tooltip": ["polymer", "ligand"],
"color": ["#121212", "#FF0000"]
}
4 changes: 4 additions & 0 deletions tests/mol-spec-data/1cbs/chain_label.json
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[
{ "label_asym_id": "A", "label_entity_id": null, "tooltip": "polymer", "color": "#121212" },
{ "label_asym_id": "B", "label_entity_id": null, "tooltip": "ligand", "color": "#FF0000" }
]
14 changes: 14 additions & 0 deletions tests/mol-spec-data/1cbs/components.cif
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# Test annotations #

# Component Selection
loop_
_mvs_test_component1.label_asym_id
_mvs_test_component1.label_entity_id
# polymer
A .

loop_
_mvs_test_component1.label_asym_id
_mvs_test_component1.label_entity_id
# REA ligand
B .
50 changes: 50 additions & 0 deletions tests/mol-spec-data/1cbs/custom-multicategory.cif
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data_block1

# Test annotations #

# Chain Annotation (label)
loop_
_color.label_asym_id
_color.label_entity_id
_color.type_symbol
_color.label_atom_id
_color.tooltip
_color.color
# polymer
A . . . polymer '#AAAAAA'
# REA ligand
B . . . ligand '#FF0000'
B . C . ligand '#0044FF'
B . . C2 ligand '#00FFFF'


data_block2

# Chain Annotation (label)
loop_
_weather_forecast.day
_weather_forecast.temperature
monday 20
tuesday 20
wednesday 0

loop_
_color.label_asym_id
_color.label_entity_id
_color.type_symbol
_color.label_atom_id
_color.tooltip
_color.color
_color.secondary_color
A . . . polymer green orange
B . . . ligand blue yellow

loop_
_black_is_good.label_asym_id
_black_is_good.label_entity_id
_black_is_good.type_symbol
_black_is_good.label_atom_id
_black_is_good.tooltip
_black_is_good.color
A . . . polymer black
B . . . ligand black
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16 changes: 16 additions & 0 deletions tests/mol-spec-data/1cbs/custom.cif
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# Test annotations #

# Chain Annotation (label)
loop_
_color.label_asym_id
_color.label_entity_id
_color.type_symbol
_color.label_atom_id
_color.tooltip
_color.color
# polymer
A . . . polymer '#AAAAAA'
# REA ligand
B . . . ligand '#FF0000'
B . C . ligand '#0044FF'
B . . C2 ligand '#00FFFF'
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