[pre-commit.ci] pre-commit autoupdate #188
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, OpenMM=${{ matrix.openmm }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest, ubuntu-latest] | |
| openmm: ["true", "false"] | |
| python-version: ["3.9", "3.10", "3.11"] | |
| pint-version: ["0.21", "0.22"] | |
| env: | |
| CI_OS: ${{ matrix.os }} | |
| PYVER: ${{ matrix.python-version }} | |
| PYTEST_ARGS: -v | |
| COV: --cov=openff/units --cov-report=xml --cov-config=setup.cfg --cov-append | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install conda environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pint=${{ matrix.pint-version }} | |
| - name: Optionally install OpenMM | |
| if: ${{ matrix.openmm == 'true' }} | |
| run: | | |
| micromamba install "openmm >=7.6" -c conda-forge -yq | |
| - name: Verify OpenMM is not installed when not expected | |
| if: ${{ matrix.openmm == 'false' }} | |
| run: | | |
| # If the number of packages matching "*openmm*" is greater than zero | |
| if [[ $(conda list | grep openmm | wc -l) -gt 0 ]]; then | |
| conda list; | |
| exit 1; | |
| fi | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list | |
| - name: Install package | |
| run: | | |
| python setup.py develop --no-deps | |
| - name: Run mypy | |
| # https://github.com/hgrecco/pint/issues/1767 | |
| if: ${{ matrix.python-version == 'false' }} | |
| run: | | |
| mypy -p "openff.units" | |
| - name: Run unit tests with OpenMM | |
| if: ${{ matrix.openmm == 'true' }} | |
| run: | | |
| pytest $PYTEST_ARGS $COV openff/units/tests/ | |
| - name: Run unit tests without OpenMM | |
| if: ${{ matrix.openmm == 'false' }} | |
| run: | | |
| pytest $PYTEST_ARGS $COV openff/units/tests/ \ | |
| --ignore=openff/units/tests/test_openmm.py | |
| - name: Run docexamples | |
| if: ${{ matrix.openmm == 'true' }} | |
| run: | | |
| pytest --doctest-modules $PYTEST_ARGS $COV openff --ignore=openff/units/tests | |
| - name: Codecov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| fail_ci_if_error: false |