skpkg: add CI and issue/PR templates

.github/workflows/release-github.yml

@@ -0,0 +1,163 @@
+name: Release on GitHub
+
+on:
+  workflow_call:
+    secrets:
+      PAT_TOKEN:
+        description: "GitHub Personal Access Token"
+        required: true
+
+env:
+  TAG: ${{ github.ref_name }}
+
+defaults:
+  run:
+    shell: bash {0}
+
+jobs:
+  prepare-release:
+    if: ${{ ! contains(github.ref, 'rc') }}
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout the repository
+        uses: actions/checkout@v4
+        with:
+          token: ${{ secrets.GITHUB_TOKEN }}
+          fetch-depth: 0
+          ref: main
+
+      - name: Update CHANGELOG
+        run: |
+          wget https://raw.githubusercontent.com/scikit-package/release-scripts/v0/.github/workflows/update-changelog.py
+          python update-changelog.py "$TAG"
+          rm update-changelog.py
+
+      - name: Commit updated CHANGELOG.rst
+        run: |
+          git config user.name  "github-actions[bot]"
+          git config user.email "github-actions[bot]@users.noreply.github.com"
+          git add .
+          if ! git diff --cached --quiet; then
+            git commit -m "update changelog for $TAG"
+            git push origin main
+          else
+            echo "No CHANGELOG.rst changes"
+          fi
+
+      - name: New tag
+        run: |
+          git fetch --tags
+          git tag -d "$TAG" 2>/dev/null || true
+          git push origin ":$TAG" 2>/dev/null || true
+          git tag "$TAG"
+          git push origin "$TAG"
+
+      - name: Get CHANGELOG.txt
+        run: |
+          wget https://raw.githubusercontent.com/scikit-package/release-scripts/v0/.github/workflows/get-latest-changelog.py
+          python get-latest-changelog.py "$TAG"
+          rm get-latest-changelog.py
+
+      - name: Upload changelog.txt
+        uses: actions/upload-artifact@v4
+        with:
+          name: changelog
+          path: CHANGELOG.txt
+
+  release:
+    needs: [prepare-release]
+    if: always()
+    runs-on: ubuntu-latest
+    env:
+      REPO_FULL: ${{ github.repository }}
+      PAT_TOKEN: ${{ secrets.PAT_TOKEN }}
+    steps:
+      - name: Check prepare release
+        run: |
+          if [[ ${{ needs.prepare-release.result }} != 'success' && "$TAG" != *rc* ]]; then
+            echo "::error::Skipping release job because prepare-release failed"
+            exit 78
+          fi
+          echo "Continuing with release job"
+
+      - name: Download built wheels
+        uses: actions/download-artifact@v4
+        with:
+          path: dist/
+
+      - name: Download changelog
+        if: ${{ needs.prepare-release.result == 'success' }}
+        uses: actions/download-artifact@v4
+        with:
+          name: changelog
+          path: .
+
+      - name: Download instructions
+        uses: actions/download-artifact@v4
+        with:
+          name: instructions
+          path: .
+
+      - name: Zip wheels and instructions into dist/srxplanar-$TAG-wheels.zip
+        run: |
+          mkdir -p dist
+          find dist -type f -name '*.whl' | zip -j dist/srxplanar-"$TAG"-wheels.zip -@
+          zip -j dist/srxplanar-"$TAG"-wheels.zip INSTRUCTIONS.txt
+
+      - name: Prepare release metadata
+        id: meta
+        run: |
+          if [[ "$TAG" == *rc* ]]; then
+            PRERELEASE=true
+            TITLE="Pre-release $TAG"
+            BODY_RAW="Changelog: https://github.com/$REPO_FULL/commits/$TAG"
+          else
+            PRERELEASE=false
+            TITLE="Release $TAG"
+            BODY_RAW=$(<CHANGELOG.txt)
+          fi
+
+          jq -n \
+            --arg tag "$TAG" \
+            --arg name "$TITLE" \
+            --arg body "$BODY_RAW" \
+            --argjson prerelease "$PRERELEASE" \
+            '{ tag_name: $tag,
+              name: $name,
+              body: $body,
+              prerelease: $prerelease
+            }' > payload.json
+
+            echo "Release metadata:"
+            cat payload.json
+
+      - name: Create GitHub Release
+        id: create_release
+        run: |
+          set -euo pipefail
+
+          HTTP_STATUS=$(
+            curl --silent --output resp.json --write-out "%{http_code}" \
+              -X POST "https://api.github.com/repos/$REPO_FULL/releases" \
+              -H "Accept: application/vnd.github+json" \
+              -H "Content-Type: application/json" \
+              -H "Authorization: Bearer $PAT_TOKEN" \
+              --data @payload.json
+          )
+          if [[ "$HTTP_STATUS" -ne 201 ]]; then
+            echo "::error::Failed to create release (status $HTTP_STATUS)"
+            exit 1
+          fi
+
+          UPLOAD_URL=$(jq -r .upload_url resp.json | sed 's/{.*}//')
+          echo "upload_url=$UPLOAD_URL" >> $GITHUB_OUTPUT
+
+      - name: Upload srxplanar-$TAG-wheels.zip
+        if: steps.create_release.outputs.upload_url != ''
+        run: |
+          FILE=dist/srxplanar-$TAG-wheels.zip
+          echo "Uploading asset: $FILE"
+          curl --silent --fail --data-binary @"$FILE" \
+            -H "Content-Type: application/zip" \
+            -H "Authorization: Bearer $PAT_TOKEN" \
+            "${{ steps.create_release.outputs.upload_url }}?name=$(basename "$FILE")"

.github/workflows/tests-on-pr-no-codecov.yml

@@ -0,0 +1,16 @@
+name: Tests on PR
+
+on:
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  tests-on-pr:
+    uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr-no-codecov.yml@v0
+    with:
+      project: diffpy.srxplanar
+      c_extension: false
+      headless: false
+      python_version: "3.13"
+    secrets:
+      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

.gitignore

@@ -1,45 +1,93 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
 *.py[cod]
+*$py.class
 
 # C extensions
 *.so
 
-# Packages
-*.egg
-*.egg-info
-dist
-build
-eggs
-parts
-bin
-var
-sdist
-temp
-develop-eggs
+# Distribution / packaging
+.Python
+env/
+build/
+_build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+venv/
+*.egg-info/
 .installed.cfg
-lib
-lib64
-tags
+*.egg
+bin/
+temp/
+tags/
 errors.err
 
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
 # Installer logs
 pip-log.txt
+pip-delete-this-directory.txt
 MANIFEST
 
 # Unit test / coverage reports
+htmlcov/
+.tox/
 .coverage
-.tox
+.coverage.*
+.cache
 nosetests.xml
+coverage.xml
+*,cover
+.hypothesis/
 
 # Translations
 *.mo
+*.pot
 
 # Mr Developer
 .mr.developer.cfg
 .project
 .pydevproject
-.settings
 
-# version information
-setup.cfg
-/diffpy/srxplanar/version.cfg
-/diffpy/confutils/version.cfg
+# Django stuff:
+*.log
+
+# Sphinx documentation
+docs/build/
+docs/source/generated/
+
+# pytest
+.pytest_cache/
+
+# PyBuilder
+target/
+
+# Editor files
+# mac
+.DS_Store
+*~
+
+# vim
+*.swp
+*.swo
+
+# pycharm
+.idea/
+
+# VSCode
+.vscode/
+
+# Ipython Notebook
+.ipynb_checkpoints

pyproject.toml

@@ -14,7 +14,7 @@ maintainers = [
 description = "Distance Printer, calculate the inter atomic distances. Part of xPDFsuite"
 keywords = ['diffpy', 'pdf', 'data interpretation']
 readme = "README.rst"
-requires-python = ">=3.12, <3.15"
+requires-python = ">=3.11, <3.14"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',

src/diffpy/srxplanar/srxplanar_app.py

@@ -0,0 +1,34 @@
+import argparse
+
+from diffpy.srxplanar.version import __version__  # noqa
+
+
+def main():
+    parser = argparse.ArgumentParser(
+        prog="diffpy.srxplanar",
+        description=(
+            "Distance Printer, calculate the inter atomic distances."
+            " Part of xPDFsuite\n\n"
+            "For more information, visit: "
+            "https://github.com/diffpy/diffpy.srxplanar/"
+        ),
+        formatter_class=argparse.RawDescriptionHelpFormatter,
+    )
+
+    parser.add_argument(
+        "--version",
+        action="store_true",
+        help="Show the program's version number and exit",
+    )
+
+    args = parser.parse_args()
+
+    if args.version:
+        print(f"diffpy.srxplanar {__version__}")
+    else:
+        # Default behavior when no arguments are given
+        parser.print_help()
+
+
+if __name__ == "__main__":
+    main()