CI (with pixi) #113
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
| 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@v0.8.3 | |
| 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 $COV openff/utilities/_tests/test_utilities.py::test_requires_oe_module_installed_missing_license | |
| - name: License OpenEye | |
| if: matrix.openeye == true | |
| run: | | |
| echo "${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 $COV openff/utilities/_tests/ -m leaky | |
| pixi run pytest $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 |