tests #1856
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: tests | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: 💻 ${{ matrix.os }}, 🐍 ${{ matrix.python-version }}, 👀 ${{ matrix.openeye }}, pymbar ${{ matrix.pymbar-version }}, Pydantic ${{ matrix.pydantic-version }}, OpenMM ${{ matrix.openmm-version }} | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| - macos-12 | |
| python-version: | |
| - "3.10" | |
| - "3.11" | |
| pymbar-version: | |
| - "3.1" | |
| pydantic-version: | |
| - "2" | |
| openmm-version: | |
| - "8" | |
| openeye: | |
| - true | |
| - false | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup Conda Environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: '1.5.10-0' | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pymbar=${{ matrix.pymbar-version }} | |
| pydantic=${{ matrix.pydantic-version }} | |
| openmm=${{ matrix.openmm-version }} | |
| - name: Install OpenEye | |
| if: matrix.openeye | |
| run: | | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| micromamba install -c openeye "openeye-toolkits =2024.1.0" | |
| python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Install PASCAL Compiler (MacOS) | |
| if: startsWith(matrix.os, 'macOS') | |
| run: brew install fpc | |
| - name: Install PASCAL Compiler (Ubuntu) | |
| if: startsWith(matrix.os, 'ubuntu') | |
| run: sudo apt-get install fp-compiler | |
| - name: Install checkmol | |
| run: | | |
| curl https://homepage.univie.ac.at/norbert.haider/download/chemistry/checkmol/checkmol.pas > checkmol.pas | |
| fpc checkmol.pas -S2 | |
| echo $(pwd) >> $GITHUB_PATH | |
| - name: Install Package and test plugins | |
| run: python -m pip install . utilities/test_plugins/ | |
| - name: Run tests | |
| run: python -m pytest -v --cov=openff openff/evaluator/_tests/ --cov-report=xml --color=yes | |
| - name: Run (non-GPU) tutorials | |
| if: ${{ matrix.pymbar-version == 3.1 }} | |
| run: | | |
| # ForceBalance requires pymbar 3, so don't run these tests if we are using pymbar 4, | |
| # even though we're not running the fitting tutorial | |
| # https://github.com/conda-forge/forcebalance-feedstock/blob/9793b0205489f8ec7826d301a3c82cfb96997c57/recipe/meta.yaml#L29 | |
| micromamba install "forcebalance >=1.9.5" -c conda-forge -yq | |
| python -m pytest --nbval-lax --dist loadscope -nauto -p no:randomly \ | |
| docs/tutorials/tutorial01.ipynb \ | |
| docs/tutorials/tutorial03.ipynb | |
| - name: Code coverage | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |