ci.yml

name: CI

on:
  push:
    branches: [ master ]
  pull_request:
    branches: [ master ]
  schedule:
    # Run every Sunday at midnight
    - cron:  '0 0 * * 0'

defaults:
  run:
    shell: bash -l {0}

jobs:
  build:
    name: ${{ matrix.name }}
    runs-on: ubuntu-22.04
    strategy:
      fail-fast: false
      matrix:
        include:

          # Oldest supported versions
          - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0)
            enable_cuda: true
            cuda-version: "11.8"
            cuda: "11.8.0"
            gcc: "10.3.*"
            nvcc: "11.8"
            python: "3.10.*"
            torchani: "2.2.*"
            pytorch: "2.0.*"

          # Latest supported versions (with CUDA)
          - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5)
            enable_cuda: true
            cuda-version: "12.6"
            cuda: "12.6.0"
            gcc: "10.3.*"
            nvcc: "12.*"
            python: "3.13.*"
            torchani: "2.2.*"
            pytorch: "2.5.*"

          # Latest supported versions (without CUDA)
          - name: Linux (no CUDA, Python 3.13, PyTorch 2.5)
            enable_cuda: false
            gcc: "10.3.*"
            python: "3.13.*"
            torchani: "2.2.*"
            pytorch: "2.5.*"

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

    - name: Free Disk Space (Ubuntu)
      uses: jlumbroso/free-disk-space@main

#    - 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 CUDA Toolkit
#      uses: Jimver/cuda-toolkit@v0.2.21
#      with:
#        cuda: ${{ matrix.cuda }}
#        linux-local-args: '["--toolkit", "--override"]'
#      if: ${{ matrix.enable_cuda }}

    - name: "Install CUDA"
      if: ${{ matrix.enable_cuda }}
      env:
        CUDA_VERSION: ${{ matrix.cuda-version }}
      run: |
        sudo apt-key del 7fa2af80
        wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.1-1_all.deb
        sudo dpkg -i cuda-keyring_1.1-1_all.deb
        sudo apt-get update
        CUDA_APT=${CUDA_VERSION/./-}
        sudo apt-get install -y \
            libgl1-mesa-dev cuda-compiler-${CUDA_APT} \
            cuda-drivers cuda-driver-dev-${CUDA_APT} \
            cuda-cudart-${CUDA_APT} cuda-cudart-dev-${CUDA_APT} \
            libcufft-${CUDA_APT} libcufft-dev-${CUDA_APT} \
            cuda-nvrtc-${CUDA_APT} cuda-nvrtc-dev-${CUDA_APT} \
            cuda-nvprof-${CUDA_APT} cuda-profiler-api-${CUDA_APT}
        sudo apt-get clean
        export CUDA_HOME=/usr/local/cuda-${CUDA_VERSION}
        export LD_LIBRARY_PATH=${CUDA_HOME}/lib64:${LD_LIBRARY_PATH:-}
        export PATH=${CUDA_HOME}/bin:${PATH}

    - name: Install Miniconda
      uses: conda-incubator/setup-miniconda@v3
      with:
        activate-environment: ""
        auto-activate-base: true
        miniforge-variant: Miniforge3
        use-mamba: true

    - name: Prepare dependencies (with CUDA)
      if: ${{ matrix.enable_cuda }}
      run: |
        sed -i -e "/cudatoolkit/c\  - cudatoolkit ${{ matrix.cuda }}" \
               -e "/gxx_linux-64/c\  - gxx_linux-64 ${{ matrix.gcc }}" \
               -e "/torchani/c\  - torchani ${{ matrix.torchani }}" \
               -e "/nvcc_linux-64/c\  - nvcc_linux-64 ${{ matrix.nvcc }}" \
               -e "/python/c\  - python ${{ matrix.python }}" \
               -e "/pytorch-gpu/c\  - pytorch-gpu ${{ matrix.pytorch }}" \
               environment.yml

    - name: Prepare dependencies (without CUDA)
      if: ${{ !matrix.enable_cuda }}
      run: |
        sed -i -e "/cudatoolkit/c\  # - cudatoolkit" \
               -e "/gxx_linux-64/c\  - gxx_linux-64 ${{ matrix.gcc }}" \
               -e "/torchani/c\  - torchani ${{ matrix.torchani }}" \
               -e "/nvcc_linux-64/c\  # - nvcc_linux-64" \
               -e "/python/c\  - python ${{ matrix.python }}" \
               -e "/pytorch-gpu/c\  - pytorch-cpu ${{ matrix.pytorch }}" \
               environment.yml

    - name: Show dependency file
      run: cat environment.yml

    - name: Install dependencies
      run: mamba env create -n nnpops -f environment.yml
      env:
        # Needed to install pytorch-gpu on a machine without a GPU
        CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }}

    - name: List conda environment
      run: |
        conda activate nnpops
        conda list

    - name: Configure, compile, and install
      run: |
        conda activate nnpops
        mkdir build && cd build
        cmake .. \
              -DENABLE_CUDA=${{ matrix.enable_cuda }} \
              -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \
              -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX
        make install

    - name: Test
      run: |
        conda activate nnpops
        cd build
        ctest --verbose --exclude-regex TestCuda