pre-commit hooks and better release action

Author: sappelhoff

.github/CONTRIBUTING.md

@@ -133,8 +133,7 @@ Admin credentials are needed to access the setup.
 
 - needs admin rights
 - we are using [semver](https://semver.org/) (see section on versioning)
-- we are using [GitHub Actions to deploy](./workflows/python_publish.yml)
-- PyPi credentials are stored as GitHub secrets
+- we are using [GitHub Actions to deploy](./workflows/release.yml)
 
 Follow this workflow:
 

.github/workflows/python_build.yml

@@ -28,7 +28,7 @@ jobs:
     - name: Update pip et al.
       run: |
         python -m pip install --upgrade pip
-        python -m pip install --upgrade build
+        python -m pip install --upgrade build twine
 
     - uses: actions/checkout@v4
       with:
@@ -37,6 +37,8 @@ jobs:
         submodules: true
     - name: Build sdist
       run: python -m build --sdist
+    - name: Check sdist
+      run: twine check --strict dist/*
     - name: Install sdist
       run: pip install ./dist/pyprep-*
     - name: Clean up working directory
@@ -53,6 +55,8 @@ jobs:
         submodules: true
     - name: Build wheel
       run: python -m build --wheel
+    - name: Check wheel
+      run: twine check --strict dist/*
     - name: Install wheel
       run: pip install ./dist/pyprep-*.whl
     - name: Clean up working directory

.github/workflows/python_publish.yml

@@ -63,7 +63,6 @@ jobs:
     - name: Check formatting
       if: matrix.platform == 'ubuntu-latest'
       run: |
-        flake8 --docstring-convention numpy .
         pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
 
     - name: Test with pytest

.github/workflows/python_tests.yml

@@ -0,0 +1,51 @@
+# Upload a Python Package using Twine when a release is created
+
+name: build
+on:  # yamllint disable-line rule:truthy
+  release:
+    types: [published]
+  push:
+    branches:
+      - main
+  pull_request:
+    branches:
+      - main
+
+permissions:
+  contents: read
+
+jobs:
+  package:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install build twine
+      - run: python -m build --sdist --wheel
+      - run: twine check --strict dist/*
+      - uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist
+
+  pypi-upload:
+    needs: package
+    runs-on: ubuntu-latest
+    if: github.event_name == 'release'
+    permissions:
+      id-token: write  # for trusted publishing
+    environment:
+      name: pypi
+      url: https://pypi.org/p/pyprep
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist
+      - uses: pypa/gh-action-pypi-publish@release/v1
+        if: github.event_name == 'release'

.github/workflows/release.yml

@@ -1,14 +1,21 @@
 # See https://pre-commit.com for more information
 # See https://pre-commit.com/hooks.html for more hooks
 repos:
--   repo: https://github.com/pre-commit/pre-commit-hooks
+  - repo: https://github.com/pre-commit/pre-commit-hooks
     rev: v4.6.0
     hooks:
-    -   id: trailing-whitespace
-    -   id: end-of-file-fixer
-    -   id: check-yaml
-    -   id: check-json
-    -   id: check-ast
-    -   id: check-added-large-files
-    -   id: check-case-conflict
-    -   id: check-docstring-first
+      - id: trailing-whitespace
+      - id: end-of-file-fixer
+      - id: check-yaml
+      - id: check-json
+      - id: check-ast
+      - id: check-added-large-files
+      - id: check-case-conflict
+      - id: check-docstring-first
+
+  - repo: https://github.com/astral-sh/ruff-pre-commit
+    rev: v0.6.2
+    hooks:
+      - id: ruff
+        args: ["--fix"]
+      - id: ruff-format

.pre-commit-config.yaml

@@ -54,6 +54,7 @@ dependencies = [
 # Dependencies for running the test infrastructure
 test = [
     "build",
+    "twine",
     "ruff",
     "isort",
     "matplotlib",