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 10.2, Python 3.8, PyTorch 1.11)
            enable_cuda: true
            cuda: "10.2.89"
            gcc: "8.5.*"
            nvcc: "10.2"
            python: "3.8.*"
            torchani: "2.2.*"
            pytorch: "1.11.*"

          # Older supported versions
          - name: Linux (CUDA 11.2, Python 3.9, PyTorch 1.12)
            enable_cuda: true
            cuda: "11.2.2"
            gcc: "10.3.*"
            nvcc: "11.2"
            python: "3.9.*"
            torchani: "2.2.*"
            pytorch: "1.12.*"

          # Latest supported versions (with CUDA)
          - name: Linux (CUDA 12, Python 3.11, PyTorch 2.1)
            enable_cuda: true
            cuda: "12.2.0"
            gcc: "11.*"
            nvcc: "12.*"
            python: "3.11.*"
            torchani: "2.2.*"
            pytorch: "2.1.*"

          # Latest supported versions (without CUDA)
          - name: Linux (no CUDA, Python 3.10, PyTorch 2.0)
            enable_cuda: false
            gcc: "10.3.*"
            python: "3.10.*"
            pytorch: "2.0.*"
            torchani: "2.2.*"

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

    - name: Install CUDA Toolkit
      uses: Jimver/cuda-toolkit@v0.2.11
      with:
        cuda: ${{ matrix.cuda }}
        linux-local-args: '["--toolkit", "--override"]' 
      if: ${{ matrix.enable_cuda }}

    - name: Install Miniconda
      uses: conda-incubator/setup-miniconda@v2
      with:
        activate-environment: ""
        auto-activate-base: true
        miniforge-variant: Mambaforge

    - 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