Use force units in energy minimization #1355
Workflow file for this run
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| name: tests | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| - "v0-3-x" | |
| pull_request: | |
| branches: | |
| - "main" | |
| - "v0-3-x" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| jobs: | |
| test: | |
| name: 💻 ${{ matrix.os }}, 🐍 ${{ matrix.python-version }}, 👀 ${{ matrix.openeye }}, pymbar ${{ matrix.pymbar-version }}, OpenMM ${{ matrix.openmm-version }} | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| - macOS-latest | |
| python-version: | |
| - "3.9" | |
| - "3.10" | |
| pymbar-version: | |
| - "3.1" | |
| openmm-version: | |
| - "7" | |
| - "8" | |
| openeye: | |
| - true | |
| - false | |
| exclude: | |
| - python-version: "3.10" | |
| openmm-version: "7" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Conda Environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pymbar=${{ matrix.pymbar-version }} | |
| openmm=${{ matrix.openmm-version }} | |
| jax>=0.3 | |
| jaxlib>=0.3 | |
| - name: Install OpenEye | |
| if: matrix.openeye | |
| shell: bash -l {0} | |
| run: | | |
| echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
| micromamba install -c openeye openeye-toolkits | |
| python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
| env: | |
| SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
| - name: Install PASCAL Compiler (MacOS) | |
| shell: bash -l {0} | |
| if: startsWith(matrix.os, 'macOS') | |
| run: | | |
| brew install fpc | |
| - name: Install PASCAL Compiler (Ubuntu) | |
| shell: bash -l {0} | |
| if: startsWith(matrix.os, 'ubuntu') | |
| run: | | |
| sudo apt-get install fp-compiler | |
| - name: Install checkmol | |
| shell: bash -l {0} | |
| 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 | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install . | |
| - name: Conda Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: | | |
| python -m pytest -v --cov=openff openff/evaluator/tests/ --cov-report=xml --color=yes | |
| - name: Run (non-GPU) tutorials | |
| shell: bash -l {0} | |
| if: ${{ matrix.pymbar-version == 3 }} | |
| run: | | |
| # ForceBalance requires pymbar 3, so don't run these tests if we are using pymbar 4, | |
| # even though we're not running the fitting tutorial | |
| # https://github.com/conda-forge/forcebalance-feedstock/blob/9793b0205489f8ec7826d301a3c82cfb96997c57/recipe/meta.yaml#L29 | |
| micromamba install "forcebalance >=1.9.5" -c conda-forge -yq | |
| python -m pytest --nbval-lax docs/tutorials/tutorial01.ipynb docs/tutorials/tutorial03.ipynb | |
| - name: Code coverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |