CI (with pixi) #89
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| name: CI (with pixi) | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # At 09:00 UTC on Monday and Thursday. | |
| - cron: "0 9 * * *" | |
| workflow_dispatch: | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, 🐍=${{ matrix.environment}}, 🟠=${{ matrix.ambertools }}, 👁️=${{ matrix.openeye }}, 🐉=${{ matrix.mamba-executable }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| environment: [py310, py311, py312] | |
| ambertools: [false, true] | |
| openeye: [false, true] | |
| mamba-executable: ["pixi"] | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| COV: --cov=openff/utilities --cov-report=xml --cov-append | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up environment with pixi | |
| if: matrix.mamba-executable == 'pixi' | |
| uses: prefix-dev/setup-pixi@v0.8.1 | |
| with: | |
| manifest-path: pyproject.toml | |
| pixi-version: v0.34.0 | |
| activate-environment: true | |
| environments: ${{ matrix.environment }} | |
| - name: Install AmberTools | |
| if: matrix.ambertools == true && matrix.mamba-executable == 'pixi' | |
| run: | | |
| ${{ matrix.mamba-executable}} add ambertools | |
| ${{ matrix.mamba-executable}} list | grep amber | |
| - name: Check AmberTools Missing | |
| if: matrix.ambertools == false && matrix.mamba-executable == 'pixi' | |
| run: python -c "from shutil import which; assert which('sqm') is None" | |
| - name: Check AmberTools installation | |
| # This needs to be in a different step, at least for how I currently understand pixi | |
| if: matrix.ambertools == true && matrix.mamba-executable == 'pixi' | |
| run: python -c "from shutil import which; assert which('sqm') is not None" | |
| - name: Install OpenEye Toolkits | |
| if: matrix.openeye == true && matrix.mamba-executable == 'pixi' | |
| run: | | |
| ${{ matrix.mamba-executable}} add openeye-toolkits | |
| pixi run python -c "from openeye import oechem" | |
| - name: Check OpenEye Toolkits missing | |
| if: matrix.openeye == false | |
| run: python devtools/scripts/assert_openeye_not_found.py | |
| - name: Install package | |
| run: python -m pip install -e . | |
| - name: Environment Information | |
| run: ${{ matrix.mamba-executable}} list | |
| - name: Run a test with OpenEye toolkits installed but NOT licensed | |
| if: matrix.openeye == true | |
| run: | |
| pytest -v $COV openff/utilities/_tests/test_utilities.py::test_requires_oe_module_installed_missing_license | |
| - name: License OpenEye | |
| if: matrix.openeye == true | |
| run: | | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Run unit tests | |
| if: matrix.mamba-executable == 'pixi' | |
| run: | | |
| pixi run pytest -v $COV openff/utilities/_tests/ -m leaky | |
| pixi run pytest -v $COV openff/utilities/_tests/ -m "not leaky" | |
| - name: Codecov | |
| uses: codecov/codecov-action@v5 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| files: ./coverage.xml | |
| fail_ci_if_error: true | |
| disable_search: true |