green-igen/.github/workflows/python-package.yml at main · WSLinkK/green-igen · GitHub

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

name: Python package

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

jobs:
  build:

    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.9", "3.10", "3.11"]
        pyscf-version:
          - "git+https://github.com/cnyeh/pyscf.git@x2c1e_kpoints"
          - "pyscf"

    steps:
    - uses: actions/checkout@v4
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v3
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install dependencies
      run: |
        sudo apt update
        sudo apt install libblas-dev liblapack-dev libeigen3-dev libgmp-dev libmpfr-dev libfftw3-dev libhdf5-dev
        sudo apt install build-essential
        python -m pip install --upgrade pip setuptools wheel
        python -m pip install --upgrade pip
        python -m pip install flake8 pytest numpy h5py
        pip install --upgrade-strategy only-if-needed ${{ matrix.pyscf-version }}
    - name: Install package
      run: |
        python -m pip install .
    - name: Tweak library versions
      run: |
        if [ ${{ matrix.pyscf-version }} = "git+https://github.com/cnyeh/pyscf.git@x2c1e_kpoints" ]; then
          pip install --upgrade "scipy<1.11.0";
          pip install "scs==3.2.3";
          pip install "cvxpy==1.4"
        fi
    - name: Install Green-MBTools and Test igen
      run: |
        pip install --upgrade-strategy only-if-needed green-mbtools
        python -c "import scipy; print('Scipy version: ', scipy.__version__)"
        cd ../
        git clone https://github.com/green-phys/green-mbtools
        cd green-mbtools/tests
        pytest -v
    # - name: Lint with flake8
    #   run: |
    #     # stop the build if there are Python syntax errors or undefined names
    #     flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
    #     # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
    #     flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics