test.yaml

---
name: Test

# Actions that take place after every commit
# Here every commit is built, tagged as 'latest' and tested.
#
# Actions also run on a schedule - the the container is built, tested
# and pushed (if the relevant secrets are set) based on
# a defined schedule.

on:
  push:
    branches:
    - '*'
    tags-ignore:
    - '**'
  schedule:
  # Build every Sunday (0) at 4:45pm
  - cron: '45 16 * * 0'

jobs:
  source:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version:
        - "3.10"
        - "3.11"
    steps:
    - name: Checkout
      uses: actions/checkout@v6
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v6
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install requirements
      run: |
        pip install -r build-requirements.txt
        pip install -e .
        pip install rdkit==2023.3.2
    - name: Lint
      run: pre-commit run --all-files
    - name: Test
      run: python -m unittest

  image:
    runs-on: ubuntu-latest
    needs:
    - source
    steps:
    - name: Checkout
      uses: actions/checkout@v6
    - name: Build
      uses: docker/build-push-action@v6
      with:
        context: .
        tags: xchem/frag:latest
    - name: Test
      run: docker run xchem/frag:latest /bin/sh -c "cd /usr/local/frag && python -m unittest"