OpenMM RC Test #104
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| name: OpenMM RC Test | |
| on: | |
| workflow_dispatch: | |
| jobs: | |
| rc-test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: [3.8, 3.9] | |
| openmm: ["release candidate"] | |
| env: | |
| OPENMM: ${{ matrix.openmm }} | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| # More info on options: https://github.com/conda-incubator/setup-miniconda | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge,defaults,omnia-dev,openeye | |
| activate-environment: test | |
| auto-update-conda: true | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| channel-priority: true | |
| miniforge-variant: Mambaforge | |
| - name: Refine test environment | |
| shell: bash -l {0} | |
| run: | | |
| echo "installing OpenMM RC" | |
| mamba install -y -c conda-forge/label/openmm_rc -c conda-forge openmm | |
| - name: Install package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install --no-deps -v . | |
| - name: Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| mamba info -a | |
| mamba list | |
| - name: Decrypt OpenEye license | |
| shell: bash -l {0} | |
| env: | |
| OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} | |
| run: | | |
| echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} | |
| python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'" | |
| - name: Test the package | |
| shell: bash -l {0} | |
| run: | | |
| export TRAVIS=true | |
| pushd . | |
| pytest -v --cov-report xml --cov=perses --durations=0 -a "not advanced" -n auto -m "not gpu_needed" | |
| popd |