Linux #174
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| name: Linux | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # Weely tests run on Sundays at 4 AM UTC (12 AM EST): | |
| - cron: "0 4 * * 0" | |
| jobs: | |
| unix: | |
| runs-on: ubuntu-20.04 | |
| name: Linux (Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}, CUDA ${{ matrix.cuda-version }}) | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| # Oldest supported versions | |
| - python-version: "3.9" | |
| openmm-version: "7.7" | |
| cuda-version: "11.0.3" | |
| gcc-version: "9.4" | |
| nvcc-version: "11.0" | |
| # Latest supported versions | |
| - python-version: "3.11" | |
| openmm-version: "8.1" | |
| cuda-version: "11.8.0" | |
| gcc-version: "13.2" | |
| nvcc-version: "11.8" | |
| steps: | |
| - name: "Check out" | |
| uses: actions/checkout@v3 | |
| - name: "Install CUDA Toolkit on Linux" | |
| uses: Jimver/[email protected] | |
| id: cuda-toolkit | |
| with: | |
| cuda: ${{ matrix.cuda-version }} | |
| method: 'network' | |
| - name: "Install AMD OpenCL on Linux" | |
| run: source devtools/scripts/install_amd_opencl.sh | |
| - name: "Update the conda enviroment file" | |
| uses: cschleiden/replace-tokens@v1 | |
| with: | |
| tokenPrefix: '@' | |
| tokenSuffix: '@' | |
| files: devtools/conda-envs/build-ubuntu-20.04.yml | |
| env: | |
| CUDATOOLKIT_VERSION: ${{ matrix.cuda-version }} | |
| GCC_VERSION: ${{ matrix.gcc-version }} | |
| OPENMM_VERSION: ${{ matrix.openmm-version }} | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| name: "Install dependencies with conda" | |
| with: | |
| activate-environment: build | |
| environment-file: devtools/conda-envs/build-ubuntu-20.04.yml | |
| python-version: ${{ matrix.python-version }} | |
| - name: "List conda packages" | |
| shell: bash -l {0} | |
| run: conda list | |
| - name: "Configure" | |
| shell: bash -l {0} | |
| run: | | |
| mkdir build | |
| cd build | |
| cmake .. \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DCUDA_TOOLKIT_ROOT_DIR=${CUDA_PATH} \ | |
| -DCUDA_CUDA_LIBRARY=${CUDA_PATH}/lib64/stubs | |
| - name: "Build" | |
| shell: bash -l {0} | |
| run: | | |
| cd build | |
| make -j2 install | |
| make -j2 PythonInstall | |
| - name: "List plugins" | |
| shell: bash -l {0} | |
| run: | | |
| python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')" | |
| - name: "Run C++ test" | |
| shell: bash -l {0} | |
| run: | | |
| cd build | |
| ctest --output-on-failure --exclude-regex 'TestCuda' | |
| - name: "Run Python test" | |
| shell: bash -l {0} | |
| run: | | |
| cd build/python/tests | |
| pytest --verbose -k 'not Cuda' Test* |