easydiffraction 0.7.0__tar.gz → 0.7.2__tar.gz

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/build-docs.yml

@@ -1,13 +1,32 @@
+# This workflow builds and deploys documentation for the project.
+#
+# Steps overview:
+#  Job 1: build-docs
+#   - Builds documentation (including running Jupyter notebooks to generate output cells).
+#   - Uploads the built site as a Pages artifact.
+#  Job 2: deploy-dev
+#   - Deploys the built site to GitHub Pages for development (pushes to develop/master).
+#  Job 3: deploy-prod
+#   - Deploys the built site to gh_pages branch for production (release tags starting with v*).
+#   - This triggers deployment to a custom domain via webhook.
+#
+# The action summary page will contain links to the built artifact for downloading
+# and inspecting, as well as links to both the development and production versions of
+# the deployed documentation site.
+
 name: Build and deploy docs
 
 on:
+  # Trigger the workflow on pull request
+  pull_request:
+    # Selected branches
+    branches: [master, develop]
   # Trigger the workflow on push
   push:
     # Selected branches
-    branches: [master, develop, docs, patch]
+    branches: [master, develop]
     # Runs on creating a new tag starting with 'v', e.g. 'v1.0.3'
-    tags:
-      - 'v*'
+    tags: ['v*']
   # Allows you to run this workflow manually from the Actions tab
   workflow_dispatch:
 
@@ -41,7 +60,7 @@ jobs:
 
     steps:
       - name: Check-out repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
         with:
           fetch-depth: 0 # full history + tags. needed to get the latest release version
 
@@ -92,6 +111,12 @@ jobs:
       - name: Convert tutorial scripts to notebooks
         run: pixi run notebook-prepare
 
+      # The following step is needed to avoid the following message during the build:
+      # "Matplotlib is building the font cache; this may take a moment"
+      - name: Pre-build site step
+        run: pixi run python -c "import easydiffraction"
+
+      # Run the notebooks to generate the output cells using multiple cores
       - name: Run notebooks
         run: pixi run notebook-exec
 
@@ -121,26 +146,15 @@ jobs:
       # Upload the static files from the site/ directory to be used in the next job
       # This artifact is named github-pages and is a single gzip archive containing a single tar file
       # The artifact is then used in the next job by actions/deploy-pages to deploy the static files to GitHub Pages
-      # Unfortunately, the artifact is not available for download, so extra steps below are needed to do similar things
-      - name: Upload built site as artifact for DEV deployment (all branches)
+      # It can also be downloaded using the actions/download-artifact, as the current upload-pages-artifact
+      # is a wrapper which triggers the actions/upload-artifact.
+      - name: Upload built site as artifact
         uses: actions/upload-pages-artifact@v3
         with:
           path: site/
 
-      # Upload the static files from the site/ directory to be used in the next job
-      # This artifact is only uploaded on tagged releases (tags starting with 'v', e.g., v1.0.3)
-      # and is used to push content to gh_pages for custom domain deployment.
-      - name: Upload built site as artifact for PROD deployment (tagged release)
-        if: startsWith(github.ref, 'refs/tags/v')
-        uses: actions/upload-artifact@v4
-        with:
-          name: artifact # name of the artifact (without the extension zip)
-          path: site/
-          if-no-files-found: 'error'
-          compression-level: 0
-
-  # Job 2: Deploy the static files
-  deploy-docs:
+  # Job 2: Deploy the built static files to GitHub Pages (DEV deployment)
+  deploy-dev:
     needs: build-docs # previous job 'build-docs' need to be finished first
 
     # Grant GITHUB_TOKEN the permissions required to make a Pages deployment
@@ -152,38 +166,59 @@ jobs:
     # Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued.
     # However, do NOT cancel in-progress runs as we want to allow these production deployments to complete.
     concurrency:
-      group: 'pages'
+      group: 'pages-dev'
       cancel-in-progress: false
 
     # Deploy to the github-pages environment
     environment:
-      name: github-pages # Artifact name
+      name: github-pages # Environment name
       url: ${{ steps.deployment.outputs.page_url }}
 
     runs-on: ubuntu-latest
 
+    # Triggered on push to develop or master branch only
+    if: ${{ github.ref_name == 'develop' || github.ref_name == 'master' }}
+
     steps:
       # Deploy the static files created in the previous job to GitHub Pages
       # To allow the deployment of the static files to GitHub Pages, no
       # restrictions on the branch name need to be set for desired branches on
       # https://github.com/easyscience/diffraction-lib/settings/environments
       # Deployed pages are available at https://easyscience.github.io/diffraction-lib
-      - name: DEV deployment (all branches)
+      - name: DEV deployment
         uses: actions/deploy-pages@v4
 
-      - name: Show DEV deployment url (all branches)
+      - name: Add DEV deployment url to summary
         run:
           echo "🔗 DEV deployment url [${{ env.DEV_DEPLOYMENT_URL }}](${{
           env.DEV_DEPLOYMENT_URL }})" >> $GITHUB_STEP_SUMMARY
 
+  # Job 3: Deploy the built static files to GitHub Pages (PROD deployment)
+  deploy-prod:
+    needs: deploy-dev # previous job 'deploy-dev' needs to be finished first
+
+    # Grant GITHUB_TOKEN the permissions required to make a Pages deployment
+    permissions:
+      contents: read
+
+    # Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued.
+    # However, do NOT cancel in-progress runs as we want to allow these production deployments to complete.
+    concurrency:
+      group: 'pages-prod'
+      cancel-in-progress: false
+
+    runs-on: ubuntu-latest
+
+    # Triggered on tagged releases only (tags starting with 'v', e.g., v1.0.3)
+    if: startsWith(github.ref, 'refs/tags/v')
+
+    steps:
       # Download built site as artifact from a previous job for gh_pages (tagged release)
-      # This artifact is only downloaded on tagged releases (tags starting with 'v', e.g., v1.0.3)
-      # and is used to push content to gh_pages for custom domain deployment.
-      - name: Download built site from previous job (tagged release)
-        if: startsWith(github.ref, 'refs/tags/v')
+      # This artifact is used to push its content to gh_pages branch for custom domain deployment.
+      - name: Download built site from previous job
         uses: actions/download-artifact@v4
         with: # name or path are taken from the upload step of the previous job
-          name: artifact
+          name: github-pages
           path: site/ # directory to extract downloaded zipped artifacts
 
       # Push the site files created in the previous job to the gh_pages branch
@@ -196,8 +231,7 @@ jobs:
       # Then the gh_pages branch is used to deploy the site to the custom domain.
       # Deploying is done with a webhook added via:
       # https://github.com/easyscience/diffraction-lib/settings/hooks
-      - name: PROD deployment to gh_pages for custom domain (tagged release)
-        if: startsWith(github.ref, 'refs/tags/v')
+      - name: PROD deployment to gh_pages for custom domain
         uses: s0/git-publish-subdir-action@develop
         env:
           GITHUB_TOKEN: ${{ secrets.GH_API_PERSONAL_ACCSESS_TOKEN }}
@@ -205,7 +239,7 @@ jobs:
           BRANCH: gh_pages
           FOLDER: site
 
-      - name: Show PROD deployment url (tagged release)
+      - name: Show PROD deployment url
         if: startsWith(github.ref, 'refs/tags/v')
         run:
           echo "🔗 PROD deployment url [${{ env.PROD_DEPLOYMENT_URL }}](${{

easydiffraction-0.7.2/.github/workflows/create-release-pr.yml

@@ -0,0 +1,35 @@
+# This workflow creates an automated release PR from `develop` into `master`.
+#
+# Usage:
+#   - Triggered manually via workflow_dispatch.
+#   - Creates a PR titled "Release: merge develop into master".
+#   - Adds the label "[maintainer] release" so it is excluded from changelogs.
+#   - The PR body makes clear that this is automation only (no review needed).
+
+name: Create release PR
+
+on:
+  workflow_dispatch: # manual trigger only
+
+jobs:
+  create-pr:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+
+      - name: Create PR from develop to master
+        uses: peter-evans/create-pull-request@v6
+        with:
+          token: ${{ secrets.GITHUB_TOKEN }}
+          branch: develop
+          base: master
+          title: 'Release: merge develop into master'
+          body: |
+            This pull request is created automatically to trigger the release
+            pipeline. It merges the accumulated changes from `develop` into
+            `master`.
+
+            ⚠️ Note: This PR is labeled **[maintainer] release** and is excluded
+            from release notes and version bump logic.
+          labels: '[maintainer] release'
+          draft: false

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/draft-release-notes.yml

@@ -7,6 +7,8 @@ on:
   # Runs on pushes targeting the default branch (updates the real draft release)
   push:
     branches: [master]
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
 
 jobs:
   draft-release-notes:
@@ -17,9 +19,34 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - name: Drafts the next release notes
-        uses: enhantica/drafterino@v1
+      - name: Checkout repository
+        uses: actions/checkout@v5
+        with:
+          fetch-depth: 0 # full history with tags to get the version number by drafterino
+
+      - name: Set up pixi
+        uses: prefix-dev/setup-pixi@v0.9.0
+        with:
+          environments: >-
+            default
+          activate-environment: default
+          run-install: true
+          frozen: true
+          cache: false
+          post-cleanup: false
+
+      - name: Convert tutorial scripts to notebooks
+        run: pixi run notebook-prepare
+
+      - name: Clean up unnecessary script files
+        run: rm -rf tutorials/*.py
 
+      - name: Zip the tutorials directory
+        run: zip -9 -r tutorials.zip tutorials
+
+      - name: Drafts the next release notes
+        id: draft
+        uses: enhantica/drafterino@v2
         with:
           config: |
             title: 'easydiffraction $COMPUTED_VERSION'
@@ -43,3 +70,15 @@ jobs:
 
         env:
           GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Create GitHub draft release
+        uses: softprops/action-gh-release@v2
+        with:
+          draft: true
+          tag_name: ${{ steps.draft.outputs.tag_name }}
+          name: ${{ steps.draft.outputs.release_name }}
+          body: ${{ steps.draft.outputs.release_notes }}
+          files: |
+            tutorials.zip
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/publish-pypi.yml

@@ -6,8 +6,7 @@ name: Publish to PyPI
 on:
   # Runs on creating a new tag starting with 'v', e.g. 'v1.0.3'
   push:
-    tags:
-      - 'v*'
+    tags: ['v*']
   # Allows you to run this workflow manually from the Actions tab
   workflow_dispatch:
 
@@ -17,7 +16,7 @@ jobs:
 
     steps:
       - name: Check-out repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
         with:
           fetch-depth: '0' # full history with tags to get the version number by versioningit
 

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/scan-security.yml

@@ -7,8 +7,7 @@ name: Scan security (static analysis)
 on:
   # Trigger the workflow on pull request
   pull_request:
-    branches:
-      - '**'
+    branches: ['**']
   # Allows you to run this workflow manually from the Actions tab
   workflow_dispatch:
 
@@ -20,7 +19,7 @@ jobs:
 
     steps:
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
         with:
           # We must fetch at least the immediate parents so that if this is
           # a pull request then we can checkout the head.

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/test-code.yaml

@@ -6,7 +6,7 @@
 #    - Check code linting
 #    - Check code formatting
 #    - Check formatting of Markdown, YAML, TOML, etc. files
-# 2. run-tests:
+# 2. test-source:
 #    - Test the code base against the latest code in the repository
 #    - Create the Python package
 #    - Upload the Python package for the next job
@@ -21,16 +21,13 @@ on:
   # Trigger the workflow on push
   push:
     # Every branch
-    branches:
-      - '**'
+    branches: ['**']
     # But do not run this workflow on creating a new tag starting with
     # 'v', e.g. 'v1.0.3' (see publish-pypi.yml)
-    tags-ignore:
-      - 'v*'
+    tags-ignore: ['v*']
   # Trigger the workflow on pull request
   pull_request:
-    branches:
-      - '**'
+    branches: ['**']
   # Allows you to run this workflow manually from the Actions tab
   workflow_dispatch:
 
@@ -57,9 +54,23 @@ jobs:
 
     runs-on: ${{ matrix.os }}
 
+    outputs:
+      pytest-marks: ${{ steps.set-mark.outputs.pytest_marks }}
+
     steps:
+      # Determine if functional tests should be run fully or only the fast ones
+      # (to save time on branches other than master and develop)
+      - name: Set mark for functional tests
+        id: set-mark
+        run: |
+          if [[ "${{ env.CI_BRANCH }}" == "master" || "${{ env.CI_BRANCH }}" == "develop" ]]; then
+            echo "pytest_marks=" >> $GITHUB_OUTPUT
+          else
+            echo "pytest_marks=-m 'fast'" >> $GITHUB_OUTPUT
+          fi
+
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
 
       - name: Set up pixi (incl. environments and dependencies)
         uses: prefix-dev/setup-pixi@v0.9.0
@@ -136,7 +147,7 @@ jobs:
 
   # Job 2: Test code
   # TODO: Add coverage reporting with upload to Codecov?
-  run-tests:
+  test-source:
     needs: code-quality # previous job needs to be finished first
 
     strategy:
@@ -151,7 +162,7 @@ jobs:
 
     steps:
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
         with:
           fetch-depth: '0' # full history with tags to get the version number by versioningit
 
@@ -172,12 +183,13 @@ jobs:
             pixi run -e $env unit-tests
           done
 
-      - name: Run functional tests
+      - name:
+          Run functional tests ${{ needs.code-quality.outputs.pytest-marks }}
         shell: bash
         run: |
           for env in ${{ env.PIXI_ENVS }}; do
             echo "🔹🔸🔹🔸🔹   Current env: $env   🔹🔸🔹🔸🔹"
-            pixi run -e $env func-tests
+            pixi run -e $env func-tests "${{ needs.code-quality.outputs.pytest-marks }}"
           done
 
       # Delete all local tags when not on a tagged commit to force versioningit
@@ -215,7 +227,7 @@ jobs:
 
   # Job 3: Test the package
   test-package:
-    needs: run-tests # the previous job needs to be finished first
+    needs: [code-quality, test-source] # depend on both previous jobs
 
     strategy:
       fail-fast: false
@@ -260,7 +272,7 @@ jobs:
             pixi run -e $env easydiffraction version
           done
 
-      - name: Run unit tests (using built package from previous job)
+      - name: Run unit tests
         shell: bash
         run: |
           for env in ${{ env.PIXI_ENVS }}; do
@@ -268,10 +280,11 @@ jobs:
             pixi run -e $env unit-tests
           done
 
-      - name: Run functional tests (using built package from previous job)
+      - name:
+          Run functional tests ${{ needs.code-quality.outputs.pytest-marks }}
         shell: bash
         run: |
           for env in ${{ env.PIXI_ENVS }}; do
             echo "🔹🔸🔹🔸🔹   Current env: $env   🔹🔸🔹🔸🔹"
-            pixi run -e $env func-tests
+            pixi run -e $env func-tests "${{ needs.code-quality.outputs.pytest-marks }}"
           done

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/test-package-pypi.yaml

@@ -1,4 +1,4 @@
-name: Test unpinned package from PyPI
+name: Test unpinned PyPI package
 
 on:
   # Run daily, at 00:00.
@@ -35,10 +35,12 @@ jobs:
           curl -LO https://raw.githubusercontent.com/easyscience/diffraction-lib/master/pixi/prod/pixi.toml
 
       - name: Download the tests from the master branch
+        shell: bash
         run: |
           curl -LO https://github.com/easyscience/diffraction-lib/archive/refs/heads/master.zip
-          unzip master.zip "diffraction-lib-master/tests/*" -d . 
-          mv diffraction-lib-master/tests ./tests 
+          unzip master.zip -d .
+          mkdir -p tests
+          cp -r diffraction-lib-master/tests/* tests/
           rm -rf master.zip diffraction-lib-master
 
       - name: Create the environment and install dependencies
@@ -50,11 +52,13 @@ jobs:
       - name: Run functional tests to verify the installation
         run: pixi run func-tests
 
-      - name: List the available EasyDiffraction tutorials
-        run: pixi run tutorials-list
-
-      - name: Fetch the EasyDiffraction tutorials
-        run: pixi run tutorials-fetch
+      # Github token to avoid hitting the unauthenticated API rate limit
+      - name: List and fetch the EasyDiffraction tutorials
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        run: |
+          pixi run tutorials-list
+          pixi run tutorials-fetch
 
       - name: Test tutorials as notebooks
         run: pixi run notebook-tests

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/test-tutorials-colab.yaml

@@ -1,18 +1,6 @@
 name: Test tutorials on Colab
 
 on:
-  # Trigger the workflow on push
-  #push:
-  #  # Every branch
-  #  branches:
-  #    - '**'
-  #  # But do not run this workflow on creating a new tag starting with 'v', e.g. 'v1.0.3' (see publish-pypi.yml)
-  #  tags-ignore:
-  #    - 'v*'
-  # Trigger the workflow on pull request
-  #pull_request:
-  #  branches:
-  #    - '**'
   # Allows you to run this workflow manually from the Actions tab
   workflow_dispatch:
 
@@ -37,7 +25,7 @@ jobs:
 
     steps:
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
 
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v5

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/test-tutorials.yaml

@@ -3,17 +3,11 @@ name: Test tutorials
 on:
   # Trigger the workflow on push
   push:
-    # Every branch
-    branches:
-      - '**'
-    # But do not run this workflow on creating a new tag starting with
-    # 'v', e.g. 'v1.0.3' (see publish-pypi.yml)
-    tags-ignore:
-      - 'v*'
+    # Selected branches
+    branches: [master, develop]
   # Trigger the workflow on pull request
   pull_request:
-    branches:
-      - '**'
+    branches: ['**']
   # Trigger the workflow on workflow_call (to be called from other workflows)
   # Needed, as standard schedule triggers the master branch only, but we want
   # to run this workflow on develop branch.
@@ -39,7 +33,7 @@ jobs:
 
     steps:
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
 
       - name: Set up pixi
         uses: prefix-dev/setup-pixi@v0.9.0
@@ -82,7 +76,7 @@ jobs:
 
     steps:
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
 
       - name: Set up pixi
         uses: prefix-dev/setup-pixi@v0.9.0

easydiffraction-0.7.2/.github/workflows/trigger-test-code.yaml

@@ -0,0 +1,30 @@
+name: Trigger scheduled test code
+
+on:
+  # Run daily, at 00:00.
+  schedule:
+    - cron: '0 0 * * *'
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+jobs:
+  trigger-test-tutorials:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout develop branch
+        uses: actions/checkout@v5
+        with:
+          ref: develop
+
+      - name: Trigger test-tutorials workflow
+        uses: actions/github-script@v7
+        with:
+          github-token: ${{ secrets.GITHUB_TOKEN }}
+          script: |
+            await github.rest.actions.createWorkflowDispatch({
+              owner: context.repo.owner,
+              repo: context.repo.repo,
+              workflow_id: "test-code.yaml",
+              ref: "develop"
+            });

easydiffraction-0.7.2/.github/workflows/trigger-test-tutorials.yaml

@@ -0,0 +1,30 @@
+name: Trigger scheduled test tutorials
+
+on:
+  # Run daily, at 00:00.
+  schedule:
+    - cron: '0 0 * * *'
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+jobs:
+  trigger-test-tutorials:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout develop branch
+        uses: actions/checkout@v5
+        with:
+          ref: develop
+
+      - name: Trigger test-tutorials workflow
+        uses: actions/github-script@v7
+        with:
+          github-token: ${{ secrets.GITHUB_TOKEN }}
+          script: |
+            await github.rest.actions.createWorkflowDispatch({
+              owner: context.repo.owner,
+              repo: context.repo.repo,
+              workflow_id: "test-tutorials.yaml",
+              ref: "develop"
+            });

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/.github/workflows/verify-pr-labels.yml

@@ -19,6 +19,6 @@ jobs:
           github-token: ${{ secrets.GITHUB_TOKEN }}
           valid-labels:
             '[scope] bug, [scope] documentation, [scope] enhancement, [scope]
-            maintenance, [scope] significant'
+            maintenance, [scope] significant, [maintainer] release'
           pull-request-number: ${{ github.event.pull_request.number }}
           disable-reviews: false

{easydiffraction-0.7.0 → easydiffraction-0.7.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: easydiffraction
-Version: 0.7.0
+Version: 0.7.2
 Summary: Diffraction data analysis
 Project-URL: homepage, https://easydiffraction.org
 Project-URL: documentation, https://docs.easydiffraction.org/lib