CI.yaml

name: PUSH

on: [push]

jobs:
  build:

    runs-on: [ubuntu-latest]
    strategy:
      matrix:
        python-version: ["3.9","3.10","3.11","3.12"]

    steps:
    - uses: actions/checkout@v4
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}
    - name: Create Python Environment
      uses: conda-incubator/setup-miniconda@v3
      with:
        python-version: ${{ matrix.python-version }}
        channels: conda-forge
        activate-environment: test
        show-channel-urls: true
        miniforge-variant: Mambaforge
        use-mamba: true
    - name: Check and Conditionally Install PyMOL
      shell: bash -l {0}
      run: |
        PYMOL_VER=3.0.0
        PYTHON_VER=${{ matrix.python-version }}
        PYTHON_VER=${PYTHON_VER//./}  # Remove the dot from the Python version
        if mamba search -c conda-forge pymol-open-source==${PYMOL_VER} | grep -q "py${PYTHON_VER}"; then
           mamba install -c conda-forge pymol-open-source==${PYMOL_VER} --file requirements/requirements-test.txt
        else
           mamba install -c conda-forge --file requirements/requirements-test.txt
        fi
    - name: Install package
      shell: bash -l {0}
      run: |
        pip install -e .
    - name: Test with pytest
      shell: bash -l {0}
      run: |
        which python
        python -m pytest