Use reusable CI workflow for automated PyPI/GitHub release, add pre-commit for each PR, simplify issue templates

.github/ISSUE_TEMPLATE/bug_feature.md

@@ -0,0 +1,16 @@
+---
+name: Bug Report or Feature Request
+about: Report a bug or suggest a new feature!
+title: ""
+labels: ""
+assignees: ""
+---
+
+### Problem
+
+<!--
+For a bug report, please copy and paste any error messages from the application or command-line here.
+For a feature request, please state how the new functionality could benefit the community.
+-->
+
+### Proposed solution

.github/ISSUE_TEMPLATE/release_checklist.md

@@ -0,0 +1,22 @@
+---
+name: Release
+about: Checklist and communication channel for PyPI and GitHub release
+title: "Ready for <version-number> PyPI/GitHub release"
+labels: "release"
+assignees: ""
+---
+
+### Release checklist for GitHub contributors
+
+- [ ] All PRs/issues attached to the release are merged.
+- [ ] All the badges on the README are passing.
+- [ ] License information is verified as correct. If you are unsure, please comment below.
+- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are
+  missing), tutorials, and other human written text is up-to-date with any changes in the code.
+- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated and
+  tested
+- [ ] Successfully run any tutorial examples or do functional testing in some other way.
+- [ ] Grammar and writing quality have been checked (no typos).
+
+Please mention @sbillinge when you are ready for release. Include any additional comments necessary, such as
+version information and details about the pre-release.

.github/workflows/build-wheel-release-upload.yml

@@ -14,4 +14,5 @@ jobs:
     with:
       project: cifkit
     secrets:
-      PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
+      PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
+      PAT_TOKEN: ${{ secrets.PAT_TOKEN }}

.github/workflows/check-news-item.yml

@@ -1,32 +1,12 @@
-name: Check News Item
+name: Check for News
 
 on:
   pull_request_target:
     branches:
     - main
 
-permissions:
-  pull-requests: write
-  contents: read
-
 jobs:
   build:
-    runs-on: ubuntu-latest
-    name: Check News item
-    steps:
-
-      # note: the checkout will pull code from the base branch. This step should not pull code from the merge commit
-      - uses: actions/checkout@v4
-
-      - name: Setup Python
-        uses: actions/setup-python@v5
-        with:
-          python-version: '3.12'
-          cache: 'pip'
-          cache-dependency-path: 'pyproject.toml'
-      - run: pip install PyGithub
-      - run: python .github/workflows/check-news.py
-        env:
-          PR_NUMBER: "${{ github.event.number }}"
-          GITHUB_TOKEN: "${{ secrets.GITHUB_TOKEN }}"
-          GITHUB_REPOSITORY: "${{ env.GITHUB_REPOSITORY }}"
+    uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@{{ VERSION/v0 }}
+    with:
+      project: cifkit

.github/workflows/tests-on-pr.yml

@@ -0,0 +1,40 @@
+name: CI
+
+on:
+  push:
+    branches:
+      - main
+  pull_request:
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 5
+      matrix:
+        python-version: ["3.10", "3.11", "3.12"]
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Create virtual environment and install dependencies
+      run: |
+        python -m venv venv
+        source venv/bin/activate
+        pip install .
+
+    - name: Test with pytest and generate coverage report
+      run: |
+        source venv/bin/activate
+        pip install pytest pytest-cov
+        python -m pytest -m "not pyvista" --cov=./ --cov-report=xml
+
+    - name: Upload coverage reports to Codecov
+      uses: codecov/[email protected]
+      with:
+        token: ${{ secrets.CODECOV_TOKEN }}

.pre-commit-config.yaml

@@ -6,7 +6,9 @@ repos:
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
+        exclude: '\.cif$'
       - id: trailing-whitespace
+        exclude: '\.cif$'
       - id: check-case-conflict
       - id: check-merge-conflict
       - id: check-toml

README.md

@@ -6,7 +6,6 @@
 [![PyPi version](https://img.shields.io/pypi/v/cifkit.svg)](https://pypi.python.org/pypi/cifkit)
 [![Conda version](https://img.shields.io/conda/vn/conda-forge/cifkit)](https://anaconda.org/conda-forge/cifkit)
 
-
 <a href="https://joss.theoj.org/papers/9016ae27b8c6fddffaae5aeb8be18d19"><img src="https://joss.theoj.org/papers/9016ae27b8c6fddffaae5aeb8be18d19/status.svg"></a>
 
 ![Logo light mode](docs/assets/img/logo-black.png#gh-light-mode-only "cifkit logo light")

news/pre-commit.rst

@@ -0,0 +1,24 @@
+**Added:**
+
+* pre-commit hook for each pull request
+* automated PyPI
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* Simpler issue templates used in Billinge Group
+
+**Security:**
+
+* <news item>

pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "cifkit"
 dynamic=['version', 'dependencies']
-requires-python = ">=3.10"
+requires-python = ">=3.10, <3.13"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',