ci #5548
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| name: ci | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| schedule: | |
| - cron: "0 6 * * *" | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: pixi run bash -e {0} | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, ${{ matrix.environment }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| - macos-latest | |
| environment: | |
| - py311amber | |
| - py311openeye | |
| - py311examples | |
| - py311etc | |
| - py312amber | |
| - py312openeye | |
| - py312examples | |
| - py312etc | |
| - py313openeye | |
| - py313examples | |
| - betas | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| COV: --cov=openff/interchange --cov-report=xml --cov-config=pyproject.toml --cov-append | |
| steps: | |
| - uses: actions/checkout@v6 | |
| - name: Set up virtual environment | |
| uses: prefix-dev/setup-pixi@v0.9.5 | |
| with: | |
| pixi-version: v0.41.4 | |
| environments: ${{ matrix.environment }} | |
| - name: Install and license OpenEye Toolkits | |
| if: ${{ !contains(matrix.environment, 'amber') }} | |
| run: | | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| pixi run -e ${{ matrix.environment }} python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Run mypy | |
| if: ${{ !contains(matrix.environment, 'examples') }} | |
| run: pixi run -e ${{ matrix.environment }} run_mypy | |
| - name: Run tests | |
| if: ${{ !contains(matrix.environment, 'examples') }} | |
| run: pixi run -e ${{ matrix.environment }} run_tests | |
| - name: Run examples | |
| if: ${{ contains(matrix.environment, 'examples') }} | |
| run: pixi run -e ${{ matrix.environment }} run_examples | |
| - name: Run small molecule regression tests | |
| if: ${{ contains(matrix.environment, 'openeye') }} | |
| run: pixi run -e ${{ matrix.environment }} run_regression_tests | |
| - name: Codecov | |
| uses: codecov/codecov-action@v6 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| files: ./coverage.xml |