Add energy derivatives to README #1714
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "master" | |
| pull_request: | |
| branches: | |
| - "master" | |
| schedule: | |
| # Nightly tests run on master by default: | |
| # Scheduled workflows run on the latest commit on the default or base branch. | |
| # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
| - cron: "0 0 * * *" | |
| jobs: | |
| unix: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.name }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| # Oldest supported versions | |
| # NOTE: renable CUDA 10.2 when it supported by NNPOps (https://github.com/conda-forge/nnpops-feedstock/pull/8) | |
| - name: Linux (CUDA 11.0, Python 3.7, PyTorch 1.11) | |
| os: ubuntu-22.04 | |
| cuda-version: "11.0.3" | |
| gcc-version: "8.5.*" | |
| nvcc-version: "11.0" | |
| python-version: "3.7" | |
| pytorch-version: "1.11.*" | |
| # Latest supported versions | |
| - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) | |
| os: ubuntu-22.04 | |
| cuda-version: "11.8.0" | |
| gcc-version: "10.3.*" | |
| nvcc-version: "11.8" | |
| python-version: "3.10" | |
| pytorch-version: "2.0.*" | |
| - name: MacOS (Python 3.9, PyTorch 1.9) | |
| os: macos-11 | |
| cuda-version: "" | |
| gcc-version: "" | |
| nvcc-version: "" | |
| python-version: "3.9" | |
| pytorch-version: "1.9.*" # Some test fails with 1.10 | |
| steps: | |
| - name: "Check out" | |
| uses: actions/checkout@v2 | |
| - name: "Install CUDA Toolkit on Linux (if needed)" | |
| uses: Jimver/cuda-toolkit@v0.2.10 | |
| with: | |
| cuda: ${{ matrix.cuda-version }} | |
| linux-local-args: '["--toolkit", "--override"]' | |
| if: startsWith(matrix.os, 'ubuntu') | |
| - name: "Install SDK on MacOS (if needed)" | |
| run: source devtools/scripts/install_macos_sdk.sh | |
| if: startsWith(matrix.os, 'macos') | |
| - name: "Update the conda enviroment file" | |
| uses: cschleiden/replace-tokens@v1 | |
| with: | |
| tokenPrefix: '@' | |
| tokenSuffix: '@' | |
| files: devtools/conda-envs/build-${{ matrix.os }}.yml | |
| env: | |
| CUDATOOLKIT_VERSION: ${{ matrix.cuda-version }} | |
| GCC_VERSION: ${{ matrix.gcc-version }} | |
| NVCC_VERSION: ${{ matrix.nvcc-version }} | |
| PYTORCH_VERSION: ${{ matrix.pytorch-version }} | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| name: "Install dependencies with Mamba" | |
| with: | |
| activate-environment: build | |
| environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml | |
| miniforge-variant: Mambaforge | |
| python-version: ${{ matrix.python-version }} | |
| env: | |
| # Override the CUDA detection as the CI hosts don't have NVIDIA drivers | |
| CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc-version }} | |
| - name: "List conda packages" | |
| shell: bash -l {0} | |
| run: conda list | |
| - name: "Configure" | |
| shell: bash -l {0} | |
| run: | | |
| mkdir build | |
| cd build | |
| SHLIB_EXT=".so" | |
| if [[ ${{ matrix.os }} == macos-* ]]; then | |
| SHLIB_EXT=".dylib" | |
| fi | |
| cmake .. \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \ | |
| -DOPENMM_DIR=${CONDA_PREFIX} \ | |
| -DTorch_DIR=${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/share/cmake/Torch \ | |
| -DNN_BUILD_OPENCL_LIB=ON \ | |
| -DOPENCL_INCLUDE_DIR=${CONDA_PREFIX}/include \ | |
| -DOPENCL_LIBRARY=${CONDA_PREFIX}/lib/libOpenCL${SHLIB_EXT} | |
| - name: "Build" | |
| shell: bash -l {0} | |
| run: | | |
| cd build | |
| make -j2 install | |
| make -j2 PythonInstall | |
| - name: "List plugins" | |
| shell: bash -l {0} | |
| run: | | |
| export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}" | |
| python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')" | |
| - name: "Run C++ test" | |
| shell: bash -l {0} | |
| run: | | |
| export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}" | |
| cd build | |
| ctest --output-on-failure --exclude-regex TestCuda | |
| - name: "Run Python test" | |
| shell: bash -l {0} | |
| run: | | |
| export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}" | |
| cd python/tests | |
| pytest --verbose Test* |