python-app.yml

name: Test Fanpy

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

jobs:
  build:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: ["3.9", "3.10", "3.11"]

    steps:
      - name: Checkout code
        uses: actions/checkout@v4

      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v5
        with:
          python-version: ${{ matrix.python-version }}

      - name: Install dependencies
        # dependencies listed in setup.py 
        # NOTE on versions:
        #   we have not properly tested for numpy 2.0 yet,
        #   so we need to specify versions for those two
        run: |
          python -m pip install --upgrade pip
          python -m pip install -e ".[test, pyscf, tensorflow]"
      - name : Install PyCI
        run: |
          pwd 
          mkdir dependencies
          cd dependencies
          git clone https://github.com/theochem/pyci.git && cd pyci
          make
          python -m pip install .
          cd ../../
          pwd
      - name: Run tests with pytest
        run: |
          pip install pytest pytest-cov
          pytest --cov=fanpy tests/test_*
      # - name: lint
      #   run: |
      #     pip install flake8
      #     flake8 --max-line-length=100 --ignore=E501,E203,E266,W503,E402 fanpy/
      #     flake8 --max-line-length=100 --ignore=E501,E203,E266,W503,E402 tests/