Pull trunk main

.github/PULL_REQUEST_TEMPLATE.md

@@ -10,8 +10,7 @@ Include a summary of major changes in bullet points:
 * List all new dependencies needed and justify why. While adding dependencies that bring
   significantly useful functionality is perfectly fine, adding ones that add trivial
   functionality, e.g., to use one single easily implementable function, is frowned upon.
-  Provide a justification why that dependency is needed. Especially frowned upon are
-  circular dependencies.
+  Justify why that dependency is needed. Especially frowned upon are circular dependencies.
 
 ## TODO (if any)
 
@@ -26,20 +25,17 @@ title.
 
 Before a pull request can be merged, the following items must be checked:
 
-- [ ] Code is in the [standard Python style](https://www.python.org/dev/peps/pep-0008/).
+* [ ] Code is in the [standard Python style](https://www.python.org/dev/peps/pep-0008/).
   The easiest way to handle this is to run the following in the **correct sequence** on
-  your local machine. Start with running [black](
-  https://black.readthedocs.io/en/stable/index.html) on your new code. This will
+  your local machine. Start with running [black](https://black.readthedocs.io/en/stable/index.html) on your new code. This will
   automatically reformat your code to PEP8 conventions and removes most issues. Then run
-  [pycodestyle](https://pycodestyle.readthedocs.io/en/latest/), followed by [flake8](
-  http://flake8.pycqa.org/en/latest/).
-- [ ] Docstrings have been added in the[Numpy docstring format](
-  https://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_numpy.html).
-  Run [pydocstyle](http://www.pydocstyle.org/en/2.1.1/index.html) on your code.
-- [ ] Type annotations are **highly** encouraged. Run [mypy](http://mypy-lang.org/) to
+  [ruff](https://ruff.rs).
+* [ ] Docstrings have been added in the [Numpy docstring format](https://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_numpy.html).
+  Run [ruff](https://beta.ruff.rs/docs/rules/#pydocstyle-d) on your code.
+* [ ] Type annotations are **highly** encouraged. Run [mypy](http://mypy-lang.org) to
   type check your code.
-- [ ] Tests have been added for any new functionality or bug fixes.
-- [ ] All linting and tests pass.
+* [ ] Tests have been added for any new functionality or bug fixes.
+* [ ] All linting and tests pass.
 
 Note that the CI system will run all the above checks. But it will be much more
 efficient if you already fix most errors prior to submitting the PR. It is highly

.github/release.yml

@@ -0,0 +1,22 @@
+changelog:
+  exclude:
+    authors: [ dependabot, github-actions ]
+  categories:
+    - title: New Features 🎉
+      labels:
+        - feature
+    - title: Bug Fixes 🐛
+      labels:
+        - fix
+    - title: Enhancements 🛠
+      labels:
+        - enhancement
+    - title: Documentation 📖
+      labels:
+        - documentation
+    - title: House-Keeping 🧹
+      labels:
+        - house-keeping
+    - title: Other Changes
+      labels:
+        - "*"

.github/workflows/deploy.yml

@@ -10,8 +10,7 @@ jobs:
   deploy-docs:
 
     # only run if commit is a push to master and the testing finished
-    # if: github.event.workflow_run.conclusion == 'success' && github.event.workflow_run.event == 'push' && ( github.event.workflow_run.head_branch == 'main' || startsWith(github.event.workflow_run.head_branch, 'v') )
-    if: github.repository_owner == 'materialsproject' && github.event.workflow_run.conclusion == 'success' && github.event.workflow_run.event == 'push' && startsWith(github.event.workflow_run.head_branch, 'v0.')
+    if: ${{ github.repository_owner == 'materialsproject' && github.event.workflow_run.conclusion == 'success' && github.event.workflow_run.event == 'push' && startsWith(github.event.workflow_run.head_branch, 'v0.') }}
     runs-on: ubuntu-latest
 
     steps:
@@ -34,13 +33,13 @@ jobs:
           pip install .[strict,docs]
 
       - name: Build
-        run: jupyter-book build docs --path-output docs_build
+        run: sphinx-build docs docs_build
 
       - name: Deploy
         uses: peaceiris/actions-gh-pages@v3
         with:
           deploy_key: ${{ secrets.ACTIONS_DEPLOY_KEY }}
-          publish_dir: ./docs_build/_build/html
+          publish_dir: ./docs_build/
 
   deploy-pypi:
 
@@ -80,7 +79,10 @@ jobs:
           ref: ${{ github.event.workflow_run.head_branch }}
 
       - name: Write release info
-        run: awk 'BEGIN {p = 0} {a = 0 }; /^v\d*.\d*.\d*./ { p += 1; a = 1}; p + a == 1 { print } ' CHANGELOG.md | sed -e '1,1d' | sed  -e '/./,$!d' -e :a -e '/^\n*$/{$d;N;ba' -e '}' > release_info.txt
+        run: |
+          awk 'BEGIN {p = 0} {a = 0 }; /^v\d*.\d*.\d*./ { p += 1; a = 1}; p + a == 1 { print } ' CHANGELOG.md | sed -e '1,1d' | sed  -e '/./,$!d' -e :a -e '/^\n*$/{$d;N;ba' -e '}' > release_info.txt
+          echo "" >> release_info.txt
+          awk '/CONTRIBUTOR SECTION/{f=1; c=0} f' CHANGELOG.md >> release_info.txt
 
       - name: Release
         uses: actions/create-release@v1

.github/workflows/docs.yml

@@ -0,0 +1,55 @@
+name: build-docs
+
+on:
+  workflow_dispatch:
+  push:
+    branches: [main]
+
+# set GITHUB_TOKEN permissions to allow deployment to GitHub Pages
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+jobs:
+  build-docs:
+    if: github.repository_owner == 'materialsproject' && github.ref == 'refs/heads/main'
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          ref: ${{ github.event.workflow_run.head_branch }}
+
+      - name: Install pandoc
+        run: sudo apt-get install pandoc
+
+      - uses: actions/setup-python@v4
+        with:
+          python-version: "3.10"
+          cache: pip
+          cache-dependency-path: pyproject.toml
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install .[strict,docs]
+
+      - name: Build
+        run: sphinx-build docs docs_build
+
+      - name: Upload build artifact
+        uses: actions/upload-pages-artifact@v2
+        with:
+          path: ./docs_build
+
+  deploy:
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
+    needs: build-docs
+    runs-on: ubuntu-latest
+    steps:
+      - name: Deploy to GitHub Pages
+        id: deployment
+        uses: actions/deploy-pages@v2

.github/workflows/testing.yml

@@ -2,30 +2,24 @@ name: testing
 
 on:
   push:
-
+    branches: [main]
+    tags: ['v*']
   pull_request:
     branches: [main]
 
 jobs:
   lint:
     runs-on: ubuntu-latest
-
     steps:
       - uses: actions/checkout@v3
 
       - uses: actions/setup-python@v4
         with:
-          python-version: '3.10'
+          python-version: "3.8"
           cache: pip
           cache-dependency-path: pyproject.toml
 
-      - name: Install dependencies
-        run: |
-          python -m pip install --upgrade pip
-          pip install .[strict,tests,dev]
-
-      - name: Lint
-        run: pre-commit run --all-files --show-diff-on-failure
+      - uses: pre-commit/[email protected]
 
   test:
     services:
@@ -37,7 +31,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ['3.8', '3.9', '3.10']
+        python-version: ["3.8", "3.9", "3.10"]
 
     steps:
       - uses: actions/checkout@v3
@@ -51,7 +45,7 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-            pip install .[strict,tests,docs]
+            pip install .[strict,tests]
 
       - name: Test
         env:
@@ -72,7 +66,7 @@ jobs:
 
       - uses: actions/setup-python@v4
         with:
-          python-version: '3.10'
+          python-version: "3.10"
           cache: pip
           cache-dependency-path: pyproject.toml
 
@@ -82,4 +76,15 @@ jobs:
           pip install .[strict,docs]
 
       - name: Build
-        run: jupyter-book build docs --path-output docs_build
+        run: sphinx-build docs docs_build
+
+  automerge:
+    needs: [lint, test, docs]
+    runs-on: ubuntu-latest
+
+    permissions:
+      pull-requests: write
+      contents: write
+
+    steps:
+      - uses: fastify/github-action-merge-dependabot@v3

.github/workflows/update-precommit.yml

@@ -3,10 +3,12 @@ name: pre-commit-auto-update
 on:
   schedule:
     - cron: '0 0 1,14,28 * *'
+  workflow_dispatch:
 
 jobs:
   auto-update:
     runs-on: ubuntu-latest
+
     steps:
       - uses: actions/checkout@v3
 
@@ -21,10 +23,14 @@ jobs:
       - name: Run pre-commit autoupdate
         run: pre-commit autoupdate
 
+      - name: Run pre-commit
+        run: pre-commit run --all || true
+
       - name: Create Pull Request
-        uses: peter-evans/create-pull-request@v3
+        uses: peter-evans/create-pull-request@v5
         with:
-          branch: update/pre-commit-autoupdate
+          token: ${{ secrets.GITHUB_TOKEN }}
+          branch: update/pre-commit-hooks
           title: Auto-update pre-commit hooks
           commit-message: Auto-update pre-commit hooks
           body: Update versions of tools in pre-commit config to latest versions.

.gitignore

@@ -63,3 +63,6 @@ docs/reference/atomate2.*
 .vscode/
 
 .DS_Store
+
+# see https://github.com/materialsproject/atomate2/issues/345
+*.doctrees*