python-app.yml

name: FragIt Tests

on: [push]

jobs:
  build:

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

    steps:
      - uses: actions/checkout@v4

      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}

      - name: Python Dependencies
        run: pip install -U pytest numpy

      - name: OpenBabel Dependencies
        run: sudo apt-get install -y ninja-build swig libeigen3-dev libboost-all-dev

      - name: OpenBabel Configure
        run: |
          git clone https://github.com/openbabel/openbabel.git openbabel_source
          mkdir openbabel_build
          cd openbabel_build
          cmake -DCMAKE_CXX_FLAGS="-march=native -mno-avx" -DRUN_SWIG=ON -DPYTHON_BINDINGS=ON -DPYTHON_INSTDIR=$Python_ROOT_DIR/lib/python${{ matrix.python-version }}/site-packages ../openbabel_source

      - name: OpenBabel Build
        run: |
          cd openbabel_build
          make

      - name: OpenBabel Install
        run: |
          cd openbabel_build
          sudo make install

      # You can test your matrix by printing the current Python version
      - name: Display Python version
        run: python -m pytest tests/*.py