Add native macOS wheels for Intel and Apple Silicon

.github/RELEASING.md

@@ -1,17 +1,21 @@
 # Building and publishing python-ace
 
 The **Build wheels** GitHub Actions workflow (`.github/workflows/wheels.yml`)
-builds a source distribution and Linux x86-64 manylinux_2_28 wheels. Pull
+builds a source distribution, Linux x86-64 manylinux_2_28 wheels, and native
+macOS wheels for Apple Silicon (arm64) and Intel (x86-64). Pull
 requests and normal pushes build Python 3.12; manual runs build Python
 3.9, 3.10, 3.11, 3.12, and 3.13. The wheels are installed and smoke-tested,
 then all distributions pass metadata, package-content, and version checks.
-This workflow currently produces Linux x86-64 wheels; other platforms can
-build from the source distribution with a C++ compiler.
+Each macOS architecture is built and smoke-tested on its matching native
+runner. A manual release requires 15 wheels: five Python versions on each
+of the three platforms. Other platforms can build from the source distribution
+with a C++ compiler.
 
 ## Build without uploading
 
 In GitHub Actions, select **Build wheels → Run workflow** and leave `publish`
-as `none`. Download `release-sdist` and `release-wheels-linux-x86_64` from the
+as `none`. Download `release-sdist` and `release-wheels-linux-x86_64`,
+`release-wheels-macos-arm64`, and `release-wheels-macos-x86_64` from the
 completed run. This works before allocating a new release version.
 
 ```bash

.github/workflows/wheels.yml

@@ -80,15 +80,31 @@ jobs:
 
   wheels:
     needs: plan
-    name: wheels (linux x86_64)
-    runs-on: ubuntu-latest
+    name: wheels (${{ matrix.platform }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - platform: linux-x86_64
+            os: ubuntu-latest
+            arch: x86_64
+          - platform: macos-arm64
+            os: macos-15
+            arch: arm64
+          - platform: macos-x86_64
+            os: macos-15-intel
+            arch: x86_64
     steps:
       - uses: actions/checkout@v7
 
       - name: Build wheels
         uses: pypa/cibuildwheel@v4.2.0
         env:
-          CIBW_ARCHS_LINUX: x86_64
+          CIBW_SKIP: "*-musllinux_*"
+          CIBW_ARCHS_LINUX: ${{ matrix.arch }}
+          CIBW_ARCHS_MACOS: ${{ matrix.arch }}
+          MACOSX_DEPLOYMENT_TARGET: "11.0"
           # Routine commits build one interpreter; all five are built only when
           # asked for, so a normal push costs one build rather than five. Ask
           # either with a manual run, or -- since workflow_dispatch is invisible
@@ -101,8 +117,8 @@ jobs:
           CIBW_BUILD: >-
             ${{ (github.event_name == 'workflow_dispatch'
                  || contains(github.event.head_commit.message, '[full-matrix]'))
-                && 'cp39-manylinux_x86_64 cp310-manylinux_x86_64 cp311-manylinux_x86_64 cp312-manylinux_x86_64 cp313-manylinux_x86_64'
-                || 'cp312-manylinux_x86_64' }}
+                && 'cp39-* cp310-* cp311-* cp312-* cp313-*'
+                || 'cp312-*' }}
 
           # glibc 2.28 -- RHEL/Alma/Rocky 8+, Ubuntu 20.04+, Debian 10+. This is
           # the floor the dependency set allows, not a compromise.
@@ -134,11 +150,13 @@ jobs:
           #     fallback -- it silently vanished from wheels before.
           #  4. a console entry point resolves, since bin/ scripts became
           #     [project.scripts].
+          CIBW_TEST_REQUIRES: pytest
           CIBW_TEST_COMMAND: >-
             python -c "import pyace; print('version:', pyace.__version__); assert pyace.__version__ != 'unknown', 'distribution-name lookup failed'"
             && python -c "import pyace.sharmonics, pyace.coupling, pyace.basis, pyace.evaluator, pyace.catomicenvironment, pyace.calculator, pyace.grace_fs; print('7 pybind11 modules ok')"
             && python -c "from pyace.maxvol import c_maxvol; import numpy as np; i, c = c_maxvol(np.random.rand(64, 8), 1.05, 100, -1, 0); print('compiled maxvol ok, selected', len(i), 'rows')"
             && pace_info --help > /dev/null && echo 'entry points ok'
+            && cd "{project}" && python -m pytest tests/test_PyACECalculator.py -q
 
       # MANIFEST.in names the C++ sources so the sdist can build, and they sit
       # inside the package tree -- so a lapse in include-package-data silently
@@ -158,7 +176,7 @@ jobs:
 
       - uses: actions/upload-artifact@v7
         with:
-          name: release-wheels-linux-x86_64
+          name: release-wheels-${{ matrix.platform }}
           path: wheelhouse/*.whl
 
   validate:
@@ -177,7 +195,7 @@ jobs:
       - run: python -m pip install twine
       - name: Validate distribution metadata and wheel coverage
         env:
-          FULL_MATRIX: ${{ github.event_name == 'workflow_dispatch' }}
+          FULL_MATRIX: ${{ github.event_name == 'workflow_dispatch' || contains(github.event.head_commit.message, '[full-matrix]') }}
         run: |
           python -m twine check --strict dist/*
           if [ "$FULL_MATRIX" = "true" ]; then

tools/check_release.py

@@ -58,11 +58,25 @@ def check_metadata(raw, filename):
         if len(entries) != 1:
             raise SystemExit("Expected one top-level PKG-INFO in the source distribution.")
         check_metadata(archive.extractfile(entries[0]).read(), sdists[0])
-    if args.full_matrix:
-        expected = {"cp39", "cp310", "cp311", "cp312", "cp313"}
-        actual = [w.name.split("-")[2] for w in wheels]
-        if set(actual) != expected or len(actual) != len(expected):
-            raise SystemExit(f"Expected exactly one wheel per interpreter {sorted(expected)}, found {actual}")
+    interpreters = {"cp39", "cp310", "cp311", "cp312", "cp313"} if args.full_matrix else {"cp312"}
+    platforms = {"linux-x86_64", "macos-arm64", "macos-x86_64"}
+    actual = []
+    for wheel in wheels:
+        interpreter = wheel.name.split("-")[2]
+        tag = wheel.name.rsplit("-", 1)[1].removesuffix(".whl")
+        if tag.startswith("manylinux") and tag.endswith("_x86_64"):
+            platform = "linux-x86_64"
+        elif tag.startswith("macosx_") and tag.endswith("_arm64"):
+            platform = "macos-arm64"
+        elif tag.startswith("macosx_") and tag.endswith("_x86_64"):
+            platform = "macos-x86_64"
+        else:
+            raise SystemExit(f"Unexpected wheel platform: {wheel.name}")
+        actual.append((interpreter, platform))
+    expected = {(interpreter, platform) for interpreter in interpreters for platform in platforms}
+    if set(actual) != expected or len(actual) != len(expected):
+        missing = sorted(expected - set(actual))
+        raise SystemExit(f"Wheel coverage incomplete or duplicated; missing={missing}, found={actual}")
     print(f"Validated {len(wheels)} wheels and one source distribution for {name} {version}.")