add notebook tests

cbouy · Dec 22, 2023 · cd18740 · cd18740
1 parent 8bff942
commit cd18740
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diff --git a/.github/workflows/_build-package.yml b/.github/workflows/_build-package.yml
@@ -0,0 +1,68 @@
+name: build-package
+on:
+    workflow_call:
+      inputs:
+        check-prerelease:
+          default: false
+          required: false
+          type: boolean
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  build:
+    name: Build mols2grid package
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v3
+
+    - name: Get prerelease version tags
+      if: inputs.check-prerelease
+      id: prerelease-check
+      run: |
+        py_dirty_tag=$(awk '/__version__ = "[[:digit:]+]\.[[:digit:]+]\.[[:digit:]+]\-.+"/ {print $3}' ./mols2grid/_version.py)
+        py_is_pre=$(test -z "$py_dirty_tag" && echo "false" || echo "true")
+        js_version_string=$(grep '"version":' ./package.json)
+        js_dirty_tag=$(echo "$js_version_string" | cut -d- -f2)
+        js_is_pre=$(test "$js_version_string" == "$js_dirty_tag" && echo "false" || echo "true")
+        echo "py=$py_is_pre" >> $GITHUB_OUTPUT
+        echo "js=$js_is_pre" >> $GITHUB_OUTPUT
+
+    - name: Fail if prerelease is not correctly versioned
+      if: (inputs.check-prerelease) && !( steps.prerelease-check.outputs.py && steps.prerelease-check.outputs.js )
+      uses: actions/github-script@v3
+      with:
+        script: |
+          core.setFailed("Versions are not tagged as a prerelease")
+
+    - name: Install node
+      uses: actions/setup-node@v3
+      with:
+        node-version: "18.12.1"
+        registry-url: 'https://registry.npmjs.org/'
+        cache: "yarn"
+
+    - name: Install python with pip
+      uses: actions/setup-python@v4
+      with:
+        python-version: 3.10
+        cache: "pip"
+
+    - name: Install dependencies for packaging
+      run: |
+        pip install setuptools wheel build virtualenv twine
+    
+    - name: Check python installation
+      run: |
+        which python
+        python --version
+        pip --version
+        pip list
+
+    - name: Build package
+      run: |
+        python -m build .
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -17,55 +17,11 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-    - name: Checkout
-      uses: actions/checkout@v3
-
-    - name: Get prerelease version tags
-      if: env.IS_PRERELEASE == 'true'
-      run: |
-        py_dirty_tag=$(awk '/__version__ = "[[:digit:]+]\.[[:digit:]+]\.[[:digit:]+]\-.+"/ {print $3}' ./mols2grid/_version.py)
-        py_is_pre=$(test -z "$py_dirty_tag" && echo "false" || echo "true")
-        js_version_string=$(grep '"version":' ./package.json)
-        js_dirty_tag=$(echo "$js_version_string" | cut -d- -f2)
-        js_is_pre=$(test "$js_version_string" == "$js_dirty_tag" && echo "false" || echo "true")
-        echo "py_is_pre=$py_is_pre" >> $GITHUB_ENV
-        echo "js_is_pre=$js_is_pre" >> $GITHUB_ENV
-
-    - name: Fail if prerelease is not correctly versioned
-      if: (env.IS_PRERELEASE == 'true') && !( env.py_is_pre && env.js_is_pre )
-      uses: actions/github-script@v3
-      with:
-        script: |
-          core.setFailed("Versions are not tagged as a prerelease")
-
-    - name: Install node
-      uses: actions/setup-node@v3
-      with:
-        node-version: 18
-        registry-url: 'https://registry.npmjs.org/'
-        cache: "yarn"
-
-    - name: Install python with pip
-      uses: actions/setup-python@v4
+    - name: Build package
+      uses: ./.github/workflows/_build-package.yml
       with:
-        python-version: 3.8
-        cache: "pip"
+        check-prerelease: ${{ env.IS_PRERELEASE }}
 
-    - name: Install dependencies for packaging
-      run: |
-        pip install setuptools wheel build virtualenv twine
-    
-    - name: Check python installation
-      run: |
-        which python
-        python --version
-        pip --version
-        pip list
-
-    - name: Build package
-      run: |
-        python -m build .
-    
     - name: Publish the Python package
       env:
         TWINE_USERNAME: __token__

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -19,42 +19,30 @@ concurrency:
 jobs:
   tests:
     name: ${{ matrix.label }}
-    runs-on: ${{ matrix.os }}
+    runs-on: ubuntu-latest
     strategy:
       matrix:
         include:
-          - label: CI-old
-            os: ubuntu-latest
+          - label: rdkit-2021
             python-version: 3.8
-            extra_dependencies: "rdkit==2020.03.1 boost-cpp=1.72.0=h359cf19_6"
-          - label: CI-edge
-            os: ubuntu-latest
+            extra_dependencies: "rdkit==2021.03.1"
+          - label: rdkit-latest
             python-version: "3.10"
             extra_dependencies: "rdkit"
-          - label: CI-py3.9-rdkit2022
-            os: ubuntu-latest
-            python-version: 3.9
-            extra_dependencies: "rdkit==2022.03.1"
 
     steps:
       - uses: actions/checkout@v3
 
-      - name: Install node
-        uses: actions/setup-node@v3
-        with:
-          node-version: 18
-          cache: "yarn"
-
       - 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
@@ -64,15 +52,27 @@ jobs:
         with:
           path: ~/conda_pkgs_dir
           key:
-            conda-${{ hashFiles('environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }}
+            conda-${{ hashFiles('tests/environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }}
 
       - name: Cache pip
         uses: actions/cache@v3
         with:
           path: ~/.cache/pip
-          key: pip-${{ hashFiles('setup.cfg') }}
+          key: pip-${{ 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:
@@ -93,14 +93,16 @@ jobs:
 
       - name: Install remaining conda dependencies
         run: |
-          mamba install ${{ matrix.extra_dependencies }}
+          mamba install 'jupyterlab>=3,<5' ipywidgets=8 ${{ matrix.extra_dependencies }}
           mamba list
 
-      - name: Install package through pip
+      - 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 \
@@ -120,26 +122,147 @@ jobs:
           fail_ci_if_error: true
           verbose: true
 
-      - name: Prepare for build
-        run: |
-          pip uninstall -y mols2grid
-          python -m build .
-          echo "$SCRIPT" > test_install.py
-          cat test_install.py
+  build:
+    name: Build package
+    runs-on: ubuntu-latest
+    steps:
+    - name: Build package
+      uses: ./.github/workflows/_build-package.yml
+
+    - name: Prepare quick test script
+      run: |
+        echo "$SCRIPT" > test_install.py
+        cat test_install.py
+      env:
+        SCRIPT: |
+          import mols2grid as mg
+          from rdkit import RDConfig
+          sdf = f"{RDConfig.RDDocsDir}/Book/data/solubility.test.sdf"
+          mg.save(sdf, output="/dev/null")
+
+    - name: Test tar.gz build
+      run: |
+        pip install 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
+
+    - name: Cache package
+      uses: actions/cache@v3
+      id: cache-mols2grid
+      with:
+        path: dist/mols2grid-*.whl
+        key: ${{ runner.os }}-mols2grid-wheel
+
+  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"
+          - label: JLab-4-Widgets-8
+            extra_dependencies: "jupyterlab=4 ipywidgets=8"
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Retrieve cached package
+        uses: actions/cache@v3
+        id: cache-mols2grid
+        with:
+          path: dist/mols2grid-*.whl
+          key: ${{ runner.os }}-mols2grid-wheel
+
+      - name: Cache conda
+        uses: actions/cache@v3
         env:
-          SCRIPT: |
-            import mols2grid as mg
-            from rdkit import RDConfig
-            sdf = f"{RDConfig.RDDocsDir}/Book/data/solubility.test.sdf"
-            mg.save(sdf, output="/dev/null")
+          CACHE_NUMBER: 0
+        with:
+          path: ~/conda_pkgs_dir
+          key:
+            conda-${{ hashFiles('tests/environment.yml') }}-${{ matrix.label }}-${{ env.CACHE_NUMBER }}
 
-      - name: Test tar.gz build
+      - 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: Install the extension
+        run: |
+          pip install dist/mols2grid-*.whl[packaging]
+          jupyter labextension list
+
+      - name: Install Test Dependencies
         run: |
-          pip install dist/mols2grid-*.tar.gz
-          python test_install.py
-          pip uninstall -y mols2grid
+          jlpm --no-immutable
+          npx playwright install chromium
+        working-directory: tests/notebooks
 
-      - name: Test wheel build
+      - name: Execute integration tests
+        working-directory: tests/notebooks
         run: |
-          pip install dist/mols2grid-*.whl
-          python test_install.py
+          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