unittest.yml

# This workflow will install Python dependencies, run tests and lint with a single version of Python
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python

name: self hosted CI

on:
  push:
    branches: [ "master" ]
  pull_request:
    branches: [ "master" ]

permissions:
  contents: read

jobs:
  single-gpu:
    runs-on: [self-hosted, Linux, X64, v100]
    steps:
    - uses: actions/checkout@v3
    - name: Install dependencies
      run: |
        pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple
        python3 -m pip install --upgrade pip
        pip3 install pytest-benchmark
        pip3 install flake8 pytest coverage pytest-cov pyscf-dispersion
        pip3 install pyscf --upgrade
        pip3 install git+https://github.com/pyscf/properties --upgrade
        pip3 install numpy --upgrade
        pip3 install h5py --upgrade
        pip3 install gpu4pyscf-libxc-cuda12x --upgrade
        pip3 install cupy-cuda12x --upgrade
        git config --global core.compression 9
    - name: Build GPU4PySCF
      run: |
        export CUDA_HOME=/usr/local/cuda
        export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBXC=OFF -DCUDA_ARCHITECTURES=70-real -DBUILD_CUTLASS=ON"
        sh build.sh
    - name: Test with pytest
      run: |
        echo $GITHUB_WORKSPACE
        export PYTHONPATH="${PYTHONPATH}:$(pwd)"
        pytest -m "not benchmark" --cov=$GITHUB_WORKSPACE

  multi-gpu:
    runs-on: [self-hosted, Linux, X64, 2T4]
    steps:
    - uses: actions/checkout@v3
    - name: Install dependencies
      run: |
        pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple
        python3 -m pip install --upgrade pip
        pip3 install pytest-benchmark
        pip3 install flake8 pytest coverage pytest-cov pyscf-dispersion
        pip3 install pyscf --upgrade
        pip3 install git+https://github.com/pyscf/properties --upgrade
        pip3 install numpy --upgrade
        pip3 install h5py --upgrade
        pip3 install gpu4pyscf-libxc-cuda12x --upgrade
        pip3 install cupy-cuda12x --upgrade
        git config --global core.compression 9
    - name: Build GPU4PySCF
      run: |
        export CUDA_HOME=/usr/local/cuda
        export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBXC=OFF -DCUDA_ARCHITECTURES=70-real -DBUILD_CUTLASS=ON"
        sh build.sh
    - name: Test with pytest
      run: |
        echo $GITHUB_WORKSPACE
        export PYTHONPATH="${PYTHONPATH}:$(pwd)"
        pytest -m "not benchmark" --cov=$GITHUB_WORKSPACE