test_cuda.yml

on:
  # manually trigger
  workflow_dispatch:
  pull_request:
    types:
      - "labeled"
name: Test CUDA
jobs:
  test_cuda:
    name: Test Python and C++ on CUDA
    runs-on: nvidia
    # https://github.com/deepmodeling/deepmd-kit/pull/2884#issuecomment-1744216845
    container:
      image: nvidia/cuda:12.2.0-devel-ubuntu22.04
      options: --gpus all
    if: github.repository_owner == 'deepmodeling' && github.event.label.name == 'Test CUDA' || github.event_name == 'workflow_dispatch'
    steps:
    - name: Make sudo and git work
      run: apt-get update && apt-get install -y sudo git
    - uses: actions/checkout@v4
    - uses: actions/setup-python@v5
      with:
        python-version: '3.11'
        # cache: 'pip'
    - name: Setup MPI
      uses: mpi4py/setup-mpi@v1
      with:
        mpi: mpich
    - uses: lukka/get-cmake@latest
    - run: |
         wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
         && sudo dpkg -i cuda-keyring_1.0-1_all.deb \
         && sudo apt-get update \
         && sudo apt-get -y install cuda-12-2 libcudnn8=8.9.5.*-1+cuda12.2
      if: false  # skip as we use nvidia image
    - name: Set PyPI mirror for Aliyun cloud machine
      run: python -m pip config --user set global.index-url https://mirrors.aliyun.com/pypi/simple/
    - run: python -m pip install -U "pip>=21.3.1,!=23.0.0"
    - run: python -m pip install "tensorflow>=2.15.0rc0"
    - run: python -m pip install -v -e .[gpu,test,lmp,cu12,torch] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
      env:
        DP_BUILD_TESTING: 1
        DP_VARIANT: cuda
        CUDA_PATH: /usr/local/cuda-12.2
    - run: dp --version
    - run: python -m pytest -s --cov=deepmd source/tests --durations=0
    - run: source/install/test_cc_local.sh
      env:
        OMP_NUM_THREADS: 1
        TF_INTRA_OP_PARALLELISM_THREADS: 1
        TF_INTER_OP_PARALLELISM_THREADS: 1
        LMP_CXX11_ABI_0: 1
        CMAKE_GENERATOR: Ninja
        DP_VARIANT: cuda
        DP_USE_MPICH2: 1
        CUDA_PATH: /usr/local/cuda-12.2
    - run: |
        export LD_LIBRARY_PATH=$GITHUB_WORKSPACE/dp_test/lib:$CUDA_PATH/lib64:$LD_LIBRARY_PATH
        export PATH=$GITHUB_WORKSPACE/dp_test/bin:$PATH
        python -m pytest -s --cov=deepmd source/lmp/tests
        python -m pytest -s --cov=deepmd source/ipi/tests
      env:
        OMP_NUM_THREADS: 1
        TF_INTRA_OP_PARALLELISM_THREADS: 1
        TF_INTER_OP_PARALLELISM_THREADS: 1
        LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp
        CUDA_PATH: /usr/local/cuda-12.2
    - uses: codecov/codecov-action@v3
      with:
        gcov: true