Update CI and wheel builds for Python 3.13

.github/workflows/ci.yml

@@ -29,8 +29,8 @@ jobs:
           - macos-latest
           - windows-latest
         python-version:
-          - "3.8"
           - "3.12"
+          - "3.13"
 
     defaults:
       run:

.github/workflows/publish.yml

@@ -2,7 +2,7 @@ name: Publish package
 
 on:
   workflow_dispatch:
-  pull_request:
+  # pull_request:
   push:
     branches:
       - master
@@ -16,6 +16,7 @@ concurrency:
 
 env:
   FORCE_COLOR: 3
+  GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
 
 jobs:
   build_sdist:
@@ -42,7 +43,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Install cibuildwheel
-        run: pipx install cibuildwheel==2.19.2
+        run: pipx install cibuildwheel==3.4.0
       - id: set-matrix
         run: |
           MATRIX=$(
@@ -59,6 +60,8 @@ jobs:
           echo "$MATRIX"
           echo "include=$MATRIX" >> $GITHUB_OUTPUT          
     env:
+      # Build CPython wheels only (3.10-3.13)
+      CIBW_BUILD: "cp310-* cp311-* cp312-* cp313-*"
       CIBW_ARCHS_LINUX: x86_64 # aarch64  # skipping as h5py stopped providing pre-build wheels for aarch64 on PyPI
       CIBW_ARCHS_MACOS: x86_64 arm64
       CIBW_ARCHS_WINDOWS: AMD64
@@ -92,11 +95,8 @@ jobs:
         if: matrix.os == 'windows-latest'
         uses: ilammy/msvc-dev-cmd@v1
 
-      - uses: pypa/cibuildwheel@v2.19.2
+      - uses: pypa/cibuildwheel@v3.4.0
         env:
-          # skip testing PyPy builds
-          CIBW_TEST_SKIP: "pp*"
-
           CIBW_ENVIRONMENT_LINUX: >
             SKBUILD_CMAKE_ARGS="-DENABLE_ARCH_FLAGS=OFF;-DENABLE_OPENMP=OFF"
 
@@ -118,15 +118,18 @@ jobs:
           path: ./wheelhouse/*.whl
 
   upload_all:
-    name: Upload if release
+    name: Upload distributions
     needs:
       - build_wheels
       - build_sdist
+    if: >-
+      github.event_name == 'workflow_dispatch'
+      || (github.event_name == 'push' && github.ref == 'refs/heads/master')
+      || github.event_name == 'release'
     environment: pypi
     permissions:
       id-token: write
     runs-on: ubuntu-latest
-      #if: github.event_name == 'release' && github.event.action == 'published'
 
     steps:
       - uses: actions/download-artifact@v4
@@ -135,6 +138,29 @@ jobs:
           path: dist
           merge-multiple: true
 
+      - name: Reject local versions in upload artifacts
+        run: |
+          python - <<'PY'
+          from pathlib import Path
+          files = [path.name for path in Path("dist").glob("*") if path.is_file()]
+          bad = [name for name in files if "+" in name]
+          if bad:
+              joined = "\n".join(f" - {name}" for name in bad)
+              raise SystemExit(
+                  "Refusing to upload artifacts with local version identifiers:\n"
+                  f"{joined}\n"
+                  "Configure setuptools_scm local_scheme to drop local version suffixes."
+              )
+          print("Artifact version check passed.")
+          PY
+
       - uses: pypa/gh-action-pypi-publish@release/v1
+        if: >-
+          github.event_name == 'workflow_dispatch'
+          || (github.event_name == 'push' && github.ref == 'refs/heads/master')
+          || (github.event_name == 'release' && github.event.release.prerelease)
         with:
           repository-url: https://test.pypi.org/legacy/
+
+      - uses: pypa/gh-action-pypi-publish@release/v1
+        if: github.event_name == 'release' && !github.event.release.prerelease

README.md

@@ -42,39 +42,36 @@ cmake ..
 make
 ```
 
-### pip/setuptools
+### pip
 Another way to install CPPE is via `pip`:
 ```
 pip install cppe
 ```
-Note that CPPE will be built from source and a C++14 compatible compiler is required (see below), and OpenMP parallelization is **disabled** in the `setup.py`/`pip` installation.
-Alternatively, CPPE can be built from source using the `setup.py` script with
+If no wheel is available for your platform, CPPE is built from source and a C++14 compatible compiler is required (see below).
+
+To build from a local checkout:
 ```
 git clone https://github.com/maxscheurer/cppe
 cd cppe
-python setup.py install
+python -m pip install .
 ```
 
 ### Python interface
 If the Python interface should be built, specify the CMake option
 `-DENABLE_PYTHON_INTERFACE=ON`. If `pybind11` is not installed, CMake
 will automatically download `pybind11` and install it locally.
-Installing through `setup.py` will always build the Python interface.
+Installing through `pip` will build the Python interface.
 
 ### Dependencies
 - C++ 14 compiler
-- Python >= 3.6 (interpreter and development packages)
+- Python >= 3.8 (interpreter and development packages)
 
 ### Tests
 The tests can be run with
 ```
-python setup.py build_ext -i; python setup.py test
-```
-for the `setup.py` build, or
-```
-source setup_environment.sh; py.test
+python -m pip install -e .[test]
+pytest
 ```
-for the CMake build.
 
 
 ## Citation

pyproject.toml

@@ -27,6 +27,8 @@ classifiers = [
   "Programming Language :: Python :: 3.9",
   "Programming Language :: Python :: 3.10",
   "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+  "Programming Language :: Python :: 3.13",
   "Topic :: Scientific/Engineering :: Chemistry",
 ]
 
@@ -44,7 +46,7 @@ test = [
 Homepage = "https://github.com/maxscheurer/cppe"
 Source = "https://github.com/maxscheurer/cppe"
 "Bug Tracker" = "https://github.com/maxscheurer/cppe/issues"
-Changelog = "https://github.com/org/maxscheurer/releases"
+Changelog = "https://github.com/maxscheurer/cppe/releases"
 
 [tool.scikit-build]
 # Protect the configuration against future changes in scikit-build-core
@@ -53,9 +55,6 @@ minimum-version = "0.8"
 # Setuptools-style build caching in a local directory
 build-dir = "build/{wheel_tag}"
 
-# Build stable ABI wheels for CPython 3.12+
-wheel.py-api = "cp312"
-
 cmake.verbose = true
 cmake.version = ">=3.16"
 ninja.make-fallback = false
@@ -71,6 +70,7 @@ sdist.include = [
 [tool.setuptools_scm]
 write_to = "src/cppe/_version.py"
 fallback_version = "0.3.2"
+local_scheme = "no-local-version"
 
 [tool.pytest.ini_options]
 minversion = "6.0"