add notebook tests

.github/workflows/_build-package.yml

@@ -0,0 +1,80 @@
+name: build-package
+on:
+    workflow_call:
+      inputs:
+        check-prerelease:
+          default: false
+          required: false
+          type: boolean
+        cache-wheel:
+          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 .
+
+    - name: Cache package
+      if: inputs.cache-wheel
+      uses: actions/cache@v3
+      id: cache-mols2grid
+      with:
+        path: dist/mols2grid-*.whl
+        key: ${{ runner.os }}-mols2grid-wheel

.github/workflows/build.yml

@@ -12,60 +12,17 @@ env:
   IS_PRERELEASE: ${{ github.event_name == 'workflow_dispatch' }}
 
 jobs:
-  build-n-publish:
-    name: Build and publish mols2grid
+  build:
+    name: Build package
+    uses: ./.github/workflows/_build-package.yml
+    with:
+      check-prerelease: ${{ env.IS_PRERELEASE }}  
+
+  publish:
+    name: Publish to PyPI and NPM
     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
-      with:
-        python-version: 3.8
-        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 .
-    
     - name: Publish the Python package
       env:
         TWINE_USERNAME: __token__