tests.yml

name: Run LAMMPS-Python tests

on: [push, pull_request]

jobs:
  build:

    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: [3.9]

    steps:
    - uses: actions/checkout@v2
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install dependencies
      env:
        TORCH: "${{ matrix.torch-version }}"
        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
      run: |
        sudo apt update
        sudo apt install -y cmake
        python -m pip install --upgrade pip
        pip install torch --index-url https://download.pytorch.org/whl/cpu
        pip install pytest
        torch=$(pip show torch | awk '/Version/ {split($2, v, "+"); print v[1];}') # support 2.5.0+cpu
        echo torch version: ${torch}
        wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-${torch}%2Bcpu.zip -O libtorch.zip
        unzip libtorch.zip
    - name: Install MPI
      run: |
        sudo apt install -y libopenmpi-dev --fix-missing
    - name: Install NequIP
      env:
          NEQUIP: "${{ matrix.nequip-branch }}"
          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
      run: |
        pip install "https://github.com/mir-group/nequip/archive/main.zip"
        pip install "https://github.com/mir-group/allegro/archive/main.zip"
    - name: Fetch and build LAMMPS
      run: |
        mkdir lammps_dir/
        cd lammps_dir/
        git clone --depth 1 "https://github.com/lammps/lammps"
        cd ..
        ./patch_lammps.sh lammps_dir/lammps/
        cd lammps_dir/lammps/
        mkdir build/
        cd build/
        cmake ../cmake -DCMAKE_BUILD_TYPE=Release -DPKG_KOKKOS=ON -DKokkos_ENABLE_OPENMP=ON -DCMAKE_PREFIX_PATH=../../../libtorch -DMKL_INCLUDE_DIR=/tmp
        make -j$(nproc)
        echo "LAMMPS in dir"
        pwd
        ls lmp
        cd ../../..
        echo "Now in dir"
        pwd
    - name: Run tests with pytest
      run: |
        # See https://github.com/pytest-dev/pytest/issues/1075
        LAMMPS=`pwd`/lammps_dir/lammps/build/lmp pytest tests/