CI #1269
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }} python=${{ matrix.python-version }} pydantic=${{ matrix.pydantic-version }} OE=${{ matrix.openeye }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macOS-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| pydantic-version: ["1", "2"] | |
| openeye: [false, true] | |
| exclude: | |
| - python-version: "3.12" | |
| openeye: true | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up conda environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pydantic=${{ matrix.pydantic-version }} | |
| - name: Install OpenEye | |
| if: matrix.openeye | |
| run: | | |
| micromamba install --yes -c openeye openeye-toolkits | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Install Package | |
| run: | | |
| python -m pip install -e . | |
| - name: Run unit tests | |
| run: | | |
| pytest -v --cov=openff --cov-report=xml --color=yes openff/fragmenter/_tests/ -nlogical | |
| - name: Run slow tests | |
| run: | | |
| pytest -v --cov=openff --cov-report=xml --color=yes openff/fragmenter/_tests/ -nlogical \ | |
| -m "fragmenter_slow" | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |