test.yml

# Runs the complete test suite incl. many external dependencies (like Openbabel)
name: Tests

on:
  push:
    branches: [master]
  pull_request:
    branches: [master]

permissions:
  contents: read

jobs:
  test:
    defaults:
      run:
        shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ["3.11"]

    runs-on: ${{ matrix.os }}

    env:
      PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
      PMG_VASP_PSP_DIR: "${{ github.workspace }}/psp"
      MPLBACKEND: Agg  # non-interactive backend for matplotlib

    steps:
      - name: Check out repo
        uses: actions/checkout@v4

      - name: Set up micromamba
        uses: mamba-org/setup-micromamba@main
        with:
          environment-name: matgenb
          condarc: |
            channels:
              - conda-forge
          create-args: >-
            python=${{ matrix.python-version }}
            enumlib
            packmol
            bader
            openbabel
            openff-toolkit

      - name: Install uv
        uses: astral-sh/setup-uv@v4
        with:
          version: "latest"

      - name: Install dependencies and run pytest
        run: |
          micromamba activate matgenb
          uv pip install --upgrade -r requirements-ci.txt
          pytest --ignore-glob=*notest.ipynb --nbmake notebooks/