pytest_pip.yaml

name: Pytest (pip)

on:
  push:
    branches:
      - "master"
      - "main"
  pull_request:
    branches:
      - "master"
      - "main"

jobs:
  pytest_pip:
    name: Pytest (pip) on ${{ matrix.os }}, Python ${{ matrix.python-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      matrix:
        os: ["ubuntu-latest"]
        python-version: ["3.8"]
    steps:
    - uses: actions/checkout@v4

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

    - name: Install package
      run: |
        pip install -e .[dev]

    - name: Run pytest
      run: |
        pytest -v

    - name: Run doctest
      # For now still excluding several subfolders and files
      run: |
        pytest --doctest-modules --ignore=molSimplify/Informatics/MOF --ignore=molSimplify/Informatics/protein --ignore=molSimplify/Scripts/in_b3lyp_usetc.py --ignore=molSimplify/Informatics/jupyter_vis.py --ignore=molSimplify/Informatics/macrocycle_synthesis.py --ignore=molSimplify/Informatics/organic_fingerprints.py molSimplify