🔧 copier: update package template to v0.16.0

.codecov.yml

@@ -0,0 +1,10 @@
+coverage:
+  status:
+    project:
+      default:
+        target: auto
+        threshold: 0%
+    patch:
+      default:
+        target: auto
+        threshold: 0%

.copier-answers.yml

@@ -1,7 +1,8 @@
 # Changes here will be overwritten by Copier; NEVER EDIT MANUALLY
-_commit: v0.12.1
+_commit: v0.16.0
 _src_path: https://github.com/mbercx/python-copier
-description: Tools for running and parsing Quantum ESPRESSO calculations
+coverage: codecov
 doc_deploy: rtd
 docs: mkdocs
 package_name: qe-tools
+type_check: loose

.github/workflows/cd.yaml

@@ -0,0 +1,48 @@
+name: cd
+
+on:
+  push:
+    tags:
+      - 'v[0-9]*.[0-9]*.[0-9]*'
+
+permissions:
+  contents: read
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Install Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+
+      - name: Install Hatch
+        run: pip install hatch
+
+      - name: Build sdist and wheel
+        run: hatch build
+
+      - name: Upload distributions
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+  publish:
+    needs: build
+    runs-on: ubuntu-latest
+    environment: pypi
+    permissions:
+      id-token: write
+    steps:
+      - name: Download distributions
+        uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/ci.yaml

@@ -0,0 +1,89 @@
+name: ci
+
+on:
+  push:
+    branches:
+      - main
+  pull_request:
+
+jobs:
+  pre-commit:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Install Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+
+      - name: Install Hatch
+        run: pip install hatch
+
+      - name: Run pre-commit
+        run: hatch run pre-commit:run --all-files
+
+  commit-msgs:
+    if: ${{ github.event_name == 'pull_request' }}
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Install Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+
+      - name: Check commit message format
+        run: |
+          base="${{ github.event.pull_request.base.sha }}"
+          head="${{ github.event.pull_request.head.sha }}"
+          fail=0
+          while IFS= read -r subject; do
+            msg=$(mktemp)
+            printf '%s\n' "$subject" > "$msg"
+            if ! python dev/check_commit_msg.py "$msg"; then
+              fail=1
+            fi
+            rm -f "$msg"
+          done < <(git log --format=%s "$base..$head")
+          exit $fail
+
+  tests:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ['3.10', '3.14']
+
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+      - run: pip install hatch
+      - run: hatch test --cover
+
+      - name: Install coverage
+        if: '!cancelled()'
+        run: pip install coverage[toml]
+
+      - name: Coverage summary
+        if: '!cancelled()'
+        run: |
+          echo '## Test Coverage' >> $GITHUB_STEP_SUMMARY
+          echo '```' >> $GITHUB_STEP_SUMMARY
+          coverage report >> $GITHUB_STEP_SUMMARY 2>&1 || true
+          echo '```' >> $GITHUB_STEP_SUMMARY
+
+      - name: Generate coverage XML
+        if: '!cancelled()'
+        run: coverage xml || true
+
+      - name: Upload coverage to Codecov
+        if: '!cancelled()'
+        uses: codecov/codecov-action@v5
+        with:
+          files: coverage.xml
+          fail_ci_if_error: false

.github/workflows/copier-update.yaml

@@ -0,0 +1,80 @@
+name: Copier Update
+
+on:
+  schedule:
+    - cron: '0 5 * * 1'
+  workflow_dispatch:
+
+permissions:
+  contents: write
+  pull-requests: write
+
+jobs:
+  copier-update:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Install Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+
+      - name: Install copier
+        run: pip install copier
+
+      - name: Update from template
+        # --trust is required for non-interactive mode; it allows execution of
+        # any _tasks defined by the upstream template.
+        run: copier update --defaults --force --trust
+
+      - name: Check for changes
+        id: check
+        run: |
+          if [ -n "$(git status --porcelain)" ]; then
+            echo "changed=true" >> $GITHUB_OUTPUT
+          else
+            echo "changed=false" >> $GITHUB_OUTPUT
+          fi
+
+      - name: Check for existing PR
+        if: ${{ steps.check.outputs.changed == 'true' }}
+
+        id: existing-pr
+        env:
+          GH_TOKEN: ${{ github.token }}
+        run: |
+          EXISTING=$(gh pr list --state open --json headRefName,number --jq '[.[] | select(.headRefName | startswith("copier-update/"))][0].number')
+          if [ -n "$EXISTING" ]; then
+            echo "exists=true" >> $GITHUB_OUTPUT
+            echo "::notice::Update PR #$EXISTING already exists, skipping."
+          else
+            echo "exists=false" >> $GITHUB_OUTPUT
+          fi
+
+      - name: Create PR
+        if: ${{ steps.check.outputs.changed == 'true' && steps.existing-pr.outputs.exists == 'false' }}
+
+        env:
+          GH_TOKEN: ${{ github.token }}
+        run: |
+          BRANCH="copier-update/${{ github.run_id }}"
+          git config user.name "copier-update[bot]"
+          git config user.email "copier-update[bot]@users.noreply.github.com"
+          git checkout -b "$BRANCH"
+          git add .
+          git commit -m "Update from copier template"
+          git push origin "$BRANCH"
+          gh pr create \
+            --title "Update from copier template" \
+            --body "Automated update from the upstream copier template.
+
+          This PR was created by the \`copier-update\` workflow.
+          Please review the changes carefully before merging.
+
+          > If there are conflicts or unexpected changes, you can run
+          > \`copier update\` locally to resolve them interactively."

.pre-commit-config.yaml

@@ -1,14 +1,6 @@
-repos:
-  - repo: local
-    hooks:
-      - id: mypy
-        name: Type-check with mypy
-        entry: mypy
-        language: python
-        types: [python]
-        require_serial: true
-        files: ^src/qe_tools/outputs/
+default_install_hook_types: [pre-commit, commit-msg]
 
+repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
     rev: v0.13.2
     hooks:
@@ -19,3 +11,22 @@ repos:
       - id: ruff-format
         name: Format with Ruff
         types_or: [ python, pyi ]
+
+  - repo: local
+    hooks:
+      - id: mypy
+        name: Type-check with mypy
+        entry: mypy
+        language: system
+        types: [ python ]
+        require_serial: true
+        files: ^src/
+
+  - repo: local
+    hooks:
+      - id: check-commit-msg
+        name: Check commit message format
+        entry: python dev/check_commit_msg.py
+        language: system
+        stages: [commit-msg]
+

dev/check_commit_msg.py

@@ -0,0 +1,59 @@
+"""Validate that the commit subject starts with a recognized type emoji.
+
+Convention: https://mbercx.github.io/python-copier/dev-standards/#specifying-the-type-of-change
+
+Usage (called by pre-commit as a `commit-msg` hook):
+
+    python dev/check_commit_msg.py .git/COMMIT_EDITMSG
+"""
+
+import sys
+from pathlib import Path
+
+# Keep in sync with `dev/update_changelog.py` and `docs/dev-standards.md`.
+# Listed in priority order (matches the dev-standards table).
+VALID_EMOJIS: tuple[str, ...] = (
+    # Changelog sections
+    "💥",
+    "📦",
+    "❌",
+    "✨",
+    "👌",
+    "🐛",
+    "📚",
+    # Developer sections
+    "🔄",
+    "🧪",
+    "⏪",
+    "🔧",
+    "🧹",
+    # Excluded from changelog, but still valid types
+    "🚀",
+    "🐭",
+    "❓",
+)
+
+
+def main() -> int:
+    commit_msg_file = Path(sys.argv[1])
+    message = commit_msg_file.read_text(encoding="utf-8")
+
+    first_line = message.split("\n", maxsplit=1)[0]
+    if not first_line.startswith(VALID_EMOJIS):
+        print(
+            f"❌ Commit subject must start with a type emoji.\n"
+            f"\n"
+            f"   Got:      {first_line!r}\n"
+            f"\n"
+            f"   Allowed:  {' '.join(VALID_EMOJIS)}\n"
+            f"\n"
+            f"   See: https://mbercx.github.io/python-copier/dev-standards/#specifying-the-type-of-change",
+            file=sys.stderr,
+        )
+        return 1
+
+    return 0
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())