ci.yml

name: CI

on:
  push:
    branches:
      - "master"
  pull_request:
    branches:
      - "master"
      - "dev"
  schedule:
    # every two weeks on Monday at 3 am
    - cron: "0 3/336 * * 1"

jobs:
  test:
    name: Pytest
    runs-on: ${{ matrix.cfg.os }}
    strategy:
      fail-fast: false
      matrix:
        directory:
          - T002_compound_adme
          #- T003_compound_unwanted_structures
        cfg:
          - os: ubuntu-latest
          #- os: macos-latest
          #- os: windows-latest

    env:
      PYVER: ${{ matrix.cfg.python-version }}
      PACKAGE: teachopencadd

    steps:
      - name: Checkout repository
        uses: actions/checkout@v4

      - name: Set up Miniconda
        uses: conda-incubator/setup-miniconda@v3
        with:
          mamba-version: "*"
          channels: conda-forge,defaults
          use-mamba: true
          auto-activate-base: true

      - name: Cache Conda packages
        uses: actions/cache@v3
        with:
          path: /home/runner/conda_pkgs_dir
          key: ${{ runner.os }}-conda-
          restore-keys: |
            ${{ runner.os }}-conda-

      - name: Install Conda environment
        shell: bash -el {0}
        run: |
          mamba env create -f environment.yml -n ${{ matrix.directory }}
          conda activate $(basename ${{ matrix.directory }})
          mamba install pytest pytest-xdist pytest-cov nbval shyaml -c conda-forge -y
        working-directory: teachopencadd/talktorials/${{ matrix.directory }}

      - name: Test Talktorial
        shell: bash -el {0}
        run: |
          conda activate $(basename ${{ matrix.directory }})
          conda info
          PYTEST_ARGS="--nbval-lax --nbval-current-env --dist loadscope"
          pytest $PYTEST_ARGS .
        working-directory: teachopencadd/talktorials/${{ matrix.directory }}

  format:
    name: Black
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - uses: actions/setup-python@v3
      - name: Install format dependencies
        run: python -m pip install 'black<23' 'black-nb<0.7' shyaml
      - name: Run black-nb
        run: |
          black-nb -l 99 --check teachopencadd/talktorials/T*/talktorial.ipynb

  readmes:
    name: READMEs
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v3
      - uses: actions/setup-python@v3
      - name: Install nbformat
        run: python -m pip install nbformat shyaml
      - name: Check READMEs are up-to-date
        run: |
          for path in teachopencadd/talktorials/T*/talktorial.ipynb; do
            python devtools/regenerate_readmes.py --output README.md $path
          done
          # If the script above introduced changes (it shouldn't!), git diff will have output and an error code
          git diff --exit-code