CI.yml

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:
          - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.1)
            os: ubuntu-22.04
            cuda-version: "11.8.0"
            gcc-version: "10.3.*"
            nvcc-version: "11.8"
            python-version: "3.10"
            pytorch-version: "2.1.*"

          - name: MacOS (Python 3.11, PyTorch 2.4)
            os: macos-latest
            cuda-version: ""
            gcc-version: ""
            nvcc-version: ""
            python-version: "3.11"
            pytorch-version: "2.4.*"


    steps:
      - name: "Check out"
        uses: actions/checkout@v2

      - name: "Install CUDA Toolkit on Linux (if needed)"
        uses: Jimver/cuda-toolkit@v0.2.15
        with:
          cuda: ${{ matrix.cuda-version }}
          linux-local-args: '["--toolkit", "--override"]'
        if: startsWith(matrix.os, 'ubuntu')

      - name: Manage disk space
        if: startsWith(matrix.os, 'ubuntu')
        run: |
          sudo mkdir -p /opt/empty_dir || true
          for d in \
                   /opt/ghc \
                   /opt/hostedtoolcache \
                   /usr/lib/jvm \
                   /usr/local/.ghcup \
                   /usr/local/lib/android \
                   /usr/local/share/powershell \
                   /usr/share/dotnet \
                   /usr/share/swift \
                   ; do
            sudo rsync --stats -a --delete /opt/empty_dir/ $d || true
          done
          sudo apt-get purge -y -f firefox \
                                   google-chrome-stable \
                                   microsoft-edge-stable
          sudo apt-get autoremove -y >& /dev/null
          sudo apt-get autoclean -y >& /dev/null
          sudo docker image prune --all --force
          df -h

      - 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|TestOpenCL"

      - 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*