-
Notifications
You must be signed in to change notification settings - Fork 71
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
4 changed files
with
205 additions
and
99 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,160 @@ | ||
| name: build-package | ||
| on: | ||
| workflow_call: | ||
| inputs: | ||
| check-prerelease: | ||
| default: false | ||
| required: false | ||
| type: boolean | ||
| test-files: | ||
| default: true | ||
| required: false | ||
| type: boolean | ||
| test-imports: | ||
| default: false | ||
| required: false | ||
| type: boolean | ||
| cache-package: | ||
| default: true | ||
| required: false | ||
| type: boolean | ||
| upload-package: | ||
| default: false | ||
| required: false | ||
| type: boolean | ||
|
|
||
| defaults: | ||
| run: | ||
| shell: bash -l {0} | ||
|
|
||
| jobs: | ||
| build: | ||
| name: Build ProLIF package | ||
| runs-on: ubuntu-latest | ||
|
|
||
| steps: | ||
| - name: Checkout | ||
| uses: actions/checkout@v4 | ||
|
|
||
| - name: Get prerelease version tags | ||
| if: inputs.check-prerelease | ||
| id: prerelease-check | ||
| run: | | ||
| py_dirty_tag=$(awk '/__version__ = "[[:digit:]+]\.[[:digit:]+]\.[[:digit:]+]\-.+"/ {print $3}' ./prolif/_version.py) | ||
| py_is_pre=$(test -z "$py_dirty_tag" && echo "false" || echo "true") | ||
| echo "py=$py_is_pre" >> $GITHUB_OUTPUT | ||
| - name: Fail if prerelease is not correctly versioned | ||
| if: (inputs.check-prerelease) && !( steps.prerelease-check.outputs.py ) | ||
| uses: actions/github-script@v3 | ||
| with: | ||
| script: | | ||
| core.setFailed("Version is not tagged as a prerelease") | ||
| - name: Install python with pip | ||
| uses: actions/setup-python@v4 | ||
| with: | ||
| python-version: "3.10" | ||
| cache: "pip" | ||
|
|
||
| - name: Install dependencies for packaging | ||
| run: | | ||
| pip install setuptools wheel build virtualenv | ||
| - name: Check python installation | ||
| run: | | ||
| which python | ||
| python --version | ||
| pip --version | ||
| pip list | ||
| - name: Build package | ||
| run: | | ||
| python -m build . | ||
| - name: List output | ||
| run: | | ||
| ls -lah dist/* | ||
| - name: List .tar.gz content | ||
| run: | | ||
| tar -ztvf dist/prolif-*.tar.gz | ||
| - name: Ensure tests and data included in source dist | ||
| if: inputs.test-files | ||
| run: | | ||
| tar -ztvf dist/prolif-*.tar.gz | grep -E 'prolif-.+/tests/.+' || exit 1 | ||
| tar -ztvf dist/prolif-*.tar.gz | grep -E 'prolif-.+/tests/conftest.py' || exit 1 | ||
| tar -ztvf dist/prolif-*.tar.gz | grep -E 'prolif-.+/tests/plotting/.+' || exit 1 | ||
| tar -ztvf dist/prolif-*.tar.gz | grep -E 'prolif-.+/data/.+' || exit 1 | ||
| tar -ztvf dist/prolif-*.tar.gz | grep -E 'prolif-.+/data/vina/.+' || exit 1 | ||
| - name: Cache package | ||
| if: inputs.cache-package | ||
| uses: actions/cache/save@v3 | ||
| with: | ||
| path: | | ||
| dist/prolif-*.whl | ||
| dist/prolif-*.tar.gz | ||
| key: prolif-${{ runner.os }}-${{ github.sha }} | ||
|
|
||
| - name: Expose package as artifact | ||
| if: inputs.upload-package | ||
| uses: actions/upload-artifact@v4 | ||
| with: | ||
| name: prolif-package | ||
| path: | | ||
| dist/prolif-*.whl | ||
| dist/prolif-*.tar.gz | ||
| if-no-files-found: error | ||
| retention-days: 20 | ||
|
|
||
| test-build: | ||
| name: Test ProLIF build | ||
| runs-on: ubuntu-latest | ||
| needs: [build] | ||
| if: (inputs.test-imports) && (inputs.cache-package) | ||
|
|
||
| steps: | ||
| - name: Install python with pip | ||
| uses: actions/setup-python@v4 | ||
| with: | ||
| python-version: "3.10" | ||
| cache: "pip" | ||
|
|
||
| - name: Install requirements | ||
| run: | | ||
| pip install rdkit | ||
| - name: Retrieve cached package | ||
| uses: actions/cache/restore@v3 | ||
| id: cache-prolif | ||
| with: | ||
| path: | | ||
| dist/prolif-*.whl | ||
| dist/prolif-*.tar.gz | ||
| key: prolif-${{ runner.os }}-${{ github.sha }} | ||
|
|
||
| - uses: actions/checkout@v4 | ||
|
|
||
| - name: Install from tar.gz | ||
| run: | | ||
| pip install dist/prolif-*.tar.gz | ||
| - name: Test tar.gz install | ||
| working-directory: scripts/ | ||
| run: | | ||
| python test_build.py | ||
| - name: Remove previous ProLIF install | ||
| run: | | ||
| pip uninstall -y prolif | ||
| - name: Install from wheel | ||
| run: | | ||
| pip install dist/prolif-*.whl | ||
| - name: Test wheel install | ||
| working-directory: scripts/ | ||
| run: | | ||
| python test_build.py |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,14 @@ | ||
| from contextlib import suppress | ||
| from pathlib import Path | ||
|
|
||
| import prolif | ||
| from prolif.plotting.network import LigNetwork | ||
|
Check notice Code scanning / CodeQL Unused import Note test
Import of 'LigNetwork' is not used.
|
||
|
|
||
| print(prolif.__version__) | ||
|
|
||
| assert Path(prolif.datafiles.TOP).is_file() | ||
|
|
||
| with suppress(ImportError, ModuleNotFoundError): | ||
| import tests | ||
|
|
||
| assert next(Path(tests.__file__).parent.glob("test_fingerprint.py"), None) is None | ||