ci.yml

name: CI
on:
  push:
    branches:
      - master
  pull_request:
    branches:
      - "*"
  workflow_dispatch:

defaults:
  run:
    shell: bash -l {0}

concurrency:
  group: ${{ github.ref }}-${{ github.head_ref }}"
  cancel-in-progress: true

jobs:
  # unit-tests:
  #   name: ${{ matrix.label }}
  #   runs-on: ubuntu-latest
  #   strategy:
  #     matrix:
  #       include:
  #         - label: rdkit-2021
  #           python-version: 3.8
  #           extra_dependencies: "rdkit==2021.03.1"
  #         - label: rdkit-latest
  #           python-version: "3.10"
  #           extra_dependencies: "rdkit"

  #   steps:
  #     - uses: actions/checkout@v3

  #     - name: Install Firefox
  #       uses: browser-actions/setup-firefox@latest

  #     - run: firefox --version

  #     - name: Prepare Selenium
  #       uses: browser-actions/setup-geckodriver@latest
  #       with:
  #         geckodriver-version: "0.32.0"

  #     - run: geckodriver --version

  #     - name: Cache conda
  #       uses: actions/cache@v3
  #       env:
  #         CACHE_NUMBER: 0
  #       with:
  #         path: ~/conda_pkgs_dir
  #         key:
  #           conda-${{ hashFiles('tests/environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }}

  #     - name: Cache pip
  #       uses: actions/cache@v3
  #       with:
  #         path: ~/.cache/pip
  #         key: pip-${{ hashFiles('pyproject.toml') }}
  #         restore-keys: pip-

  #     - name: Get yarn cache directory path
  #       id: yarn-cache-dir-path
  #       run: echo "dir=$(yarn cache dir)" >> $GITHUB_OUTPUT

  #     - name: Cache yarn
  #       uses: actions/cache@v3
  #       with:
  #         path: ${{ steps.yarn-cache-dir-path.outputs.dir }}
  #         key: yarn-${{ hashFiles('yarn.lock') }}
  #         restore-keys: |
  #           yarn-

  #     - name: Setup Conda
  #       uses: conda-incubator/setup-miniconda@v2
  #       with:
  #         python-version: ${{ matrix.python-version }}
  #         environment-file: tests/environment.yml
  #         use-only-tar-bz2: true
  #         miniforge-variant: Mambaforge
  #         miniforge-version: latest
  #         use-mamba: true

  #     - name: Check conda and pip
  #       run: |
  #         which python
  #         python --version
  #         pip --version
  #         conda --version
  #         mamba --version

  #     - name: Install remaining conda dependencies
  #       run: |
  #         mamba install 'jupyterlab>=3,<5' ipywidgets=8 ${{ matrix.extra_dependencies }}
  #         mamba list

  #     - name: Build and install package
  #       run: |
  #         pip install .[tests,build]
  #         jupyter labextension develop . --overwrite
  #         pip list
  #         jupyter labextension list

  #     - name: Run tests
  #       run: |
  #         pytest --color=yes --disable-pytest-warnings \
  #                --cov=mols2grid --cov-report=xml \
  #                tests/ -m "not webdriver"

  #     - name: Run webdriver tests
  #       run: |
  #         pytest --color=yes --disable-pytest-warnings \
  #                --cov=mols2grid --cov-report=xml --cov-append \
  #                tests/ -m "webdriver"

  #     - name: Measure tests coverage
  #       uses: codecov/codecov-action@v3
  #       with:
  #         files: ./coverage.xml
  #         fail_ci_if_error: true
  #         verbose: true

  build:
    uses: ./.github/workflows/_build-package.yml
    with:
      cache-package: true
      upload-package: true

  build-test:
    name: Test build
    needs: [build]
    runs-on: ubuntu-latest
    steps:
    - uses: actions/checkout@v3

    - name: Retrieve cached package
      uses: actions/cache/restore@v3
      id: cache-mols2grid
      with:
        path: |
          dist/mols2grid-*.whl
          dist/mols2grid-*.tar.gz
        key: mols2grid-${{ runner.os }}-${{ github.sha }}

    - name: Install python with pip
      uses: actions/setup-python@v4
      with:
        python-version: "3.10"
        cache: "pip"

    - name: Prepare quick test script
      run: |
        curl https://raw.githubusercontent.com/rdkit/rdkit/master/Docs/Book/data/solubility.test.sdf --output solubility.sdf
        echo "$SCRIPT" > test_install.py
        cat test_install.py
      env:
        SCRIPT: |
          import mols2grid as mg
          mg.save("solubility.sdf", output="/dev/null")

    - name: Test tar.gz build
      run: |
        pip install rdkit dist/mols2grid-*.tar.gz \
        && python test_install.py \
        && pip uninstall -y mols2grid

    - name: Test wheel build
      run: |
        pip install dist/mols2grid-*.whl \
        && python test_install.py

  ui-tests:
    needs: [build]
    name: ${{ matrix.label }}
    runs-on: ubuntu-latest
    strategy:
      matrix:
        include:
          - label: JLab-3-Widgets-7
            extra_dependencies: "'jupyterlab~=3.2' 'ipywidgets~=7.6'"
          - label: JLab-4-Widgets-8
            extra_dependencies: "'jupyterlab~=4.0' 'ipywidgets~=8.1'"

    steps:
      - uses: actions/checkout@v3

      - name: Retrieve cached package
        uses: actions/cache/restore@v3
        id: cache-mols2grid
        with:
          path: |
            dist/mols2grid-*.whl
            dist/mols2grid-*.tar.gz
          key: mols2grid-${{ runner.os }}-${{ github.sha }}

      - name: Cache conda
        uses: actions/cache@v3
        env:
          CACHE_NUMBER: 2
        with:
          path: ~/conda_pkgs_dir
          key:
            conda-${{ matrix.label }}-${{ env.CACHE_NUMBER }}

      - name: Setup Conda
        uses: conda-incubator/setup-miniconda@v2
        with:
          python-version: "3.10"
          miniforge-variant: Mambaforge
          miniforge-version: latest
          use-mamba: true

      - name: Install remaining conda dependencies
        run: |
          mamba install \
            rdkit pandas \
            ${{ matrix.extra_dependencies }}
          mamba list
      
      - name: Install XeLatex
        run: sudo apt-get install texlive-xetex
      
      - name: Install Ghostscript for ImageMagick
        run: sudo apt-get install ghostscript

      - name: Install the extension
        run: |
          pip install dist/mols2grid-*.whl
          jupyter labextension list
      
      - name: Run test notebook and convert to PDF
        working-directory: tests/notebooks/
        run: |
          jupyter nbconvert --to pdf --execute --no-input filtering.ipynb
      
      - name: Change ImageMagick policy to allow pdf->png conversion
        run: |
          sudo sed -i 's/^.*policy.*coder.*none.*PDF.*//' /etc/ImageMagick-6/policy.xml
      
      - name: Convert to PNG
        id: png-conv
        working-directory: tests/notebooks/
        run: |
          mv filtering.pdf ${{ matrix.label }}.pdf
          convert -density 192 ${{ matrix.label }}.pdf \
            -quality 100 -alpha remove ${{ matrix.label }}.png
          ls

      - name: Run diff
        id: diff-test
        working-directory: tests/notebooks/
        run: |
          delta=$(compare -metric AE -fuzz 10% ref-${{ matrix.label }}.png ${{ matrix.label }}.png null:)
          echo "Delta: $delta"
          [[ $delta -eq 0 ]]

      - name: Upload output if fail
        if: ${{ always() && (steps.diff-test.outcome.failure || steps.png-conv.outcome.failure) }}
        uses: actions/upload-artifact@v4
        with:
          name: notebook-${{ matrix.label }}
          path: |
            tests/notebooks/${{ matrix.label }}*
          if-no-files-found: error
          retention-days: 5