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:
  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

  test-build:
    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

  notebook-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: 1
        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-ui-cache-dir-path
        run: echo "dir=$(yarn cache dir)" >> $GITHUB_OUTPUT

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

      - name: Setup Conda
        uses: conda-incubator/setup-miniconda@v2
        with:
          python-version: "3.10"
          use-only-tar-bz2: true
          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: Get wheel absolute path
        id: wheel-path
        run: echo "value=$(ls -d $PWD/dist/mols2grid-*.whl)" >> $GITHUB_OUTPUT

      - name: Install the extension
        run: |
          pip install 'mols2grid[packaging] @ file://${{ steps.wheel-path.outputs.value }}'
          jupyter labextension list

      - name: Install Test Dependencies
        run: |
          jlpm --no-immutable
          npx playwright install chromium
        working-directory: tests/notebooks

      - name: Execute integration tests
        working-directory: tests/notebooks
        run: |
          npx playwright test

      - name: Upload Playwright Test assets
        if: always()
        uses: actions/upload-artifact@v3
        with:
          name: notebooks-test-assets
          path: |
            tests/notebooks/test-results

      - name: Upload Playwright Test report
        if: always()
        uses: actions/upload-artifact@v3
        with:
          name: notebooks-test-report
          path: |
            tests/notebooks/playwright-report

      - name: Update snapshots
        if: failure()
        working-directory: tests/notebooks
        run: |
          jlpm test:update

      - name: Upload updated snapshots
        if: failure()
        uses: actions/upload-artifact@v3
        with:
          name: notebook-updated-snapshots
          path: tests/notebooks/tests