Fix macos pypi wheel

.github/workflows/publish.yml

@@ -97,15 +97,16 @@ jobs:
           packages-dir: ${{ github.workspace }}/dist
           verbose: true
 
-  release-pypi-macos:
-    name: Build wheels on macos
-    runs-on: macos-latest
+  release-pypi-macos-x86:
+    name: Build wheels for macos
+    runs-on: macosx_x86_64
     steps:
       - uses: actions/checkout@v3
       - name: Build wheels
         uses: pypa/[email protected]
         env:
-          CIBW_BUILD: cp39-macosx_x86_64 cp39-macosx_arm64
+          CIBW_BUILD: cp311-macosx_x86_64
+          CIBW_BUILD_VERBOSITY: "1"
           CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
         with:
           output-dir: mac-wheels
@@ -117,7 +118,31 @@ jobs:
             pip install twine
             export TWINE_USERNAME=__token__
             export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
-            twine upload --verbose /mac-wheels/*
+            twine upload --verbose mac-wheels/*
+
+  release-pypi-macos-arm64:
+    name: Build wheels for Apple M chips
+    runs-on: macosx_x86_64
+    steps:
+      - uses: actions/checkout@v3
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          CIBW_BUILD: cp311-macosx_arm64
+          CIBW_BUILD_VERBOSITY: "1"
+          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
+          CMAKE_OSX_ARCHITECTURES: arm64
+        with:
+          output-dir: mac-wheels
+      - name: List available wheels
+        run: |
+            ls mac-wheels
+      - name: Publish to PyPI
+        run: |
+            pip install twine
+            export TWINE_USERNAME=__token__
+            export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
+            twine upload --verbose mac-wheels/*
 
   release-conda-linux:
     runs-on: ubuntu-latest

MANIFEST.in

@@ -7,9 +7,9 @@ include pyscf/lib/*.so pyscf/lib/config.h.in
 
 # macos dynamic libraries
 include pyscf/lib/*.dylib
-include pyscf/lib/deps/lib*/libcint.[45].dylib
+include pyscf/lib/deps/lib*/libcint.[4-9].dylib
 include pyscf/lib/deps/lib*/libxc.*.dylib
-include pyscf/lib/deps/lib*/libxcfun.[23].dylib
+include pyscf/lib/deps/lib*/libxcfun.[2-9].dylib
 
 include pyscf/geomopt/log.ini
 

setup.py

@@ -114,7 +114,29 @@ def run(self):
 initialize_options = bdist_wheel.initialize_options
 def initialize_with_default_plat_name(self):
     initialize_options(self)
-    self.plat_name = get_platform()
+    arch = os.getenv('CMAKE_OSX_ARCHITECTURES')
+    if sys.platform == 'darwin' and arch:
+        # Based on name convention in cibuildwheel
+        # if config_is_arm64:
+        #     # macOS 11 is the first OS with arm64 support, so the wheels
+        #     # have that as a minimum.
+        #     env.setdefault("_PYTHON_HOST_PLATFORM", "macosx-11.0-arm64")
+        #     env.setdefault("ARCHFLAGS", "-arch arm64")
+        # elif config_is_universal2:
+        #     env.setdefault("_PYTHON_HOST_PLATFORM", "macosx-10.9-universal2")
+        #     env.setdefault("ARCHFLAGS", "-arch arm64 -arch x86_64")
+        # elif python_configuration.identifier.endswith("x86_64"):
+        #     # even on the macos11.0 Python installer, on the x86_64 side it's
+        #     # compatible back to 10.9.
+        #     env.setdefault("_PYTHON_HOST_PLATFORM", "macosx-10.9-x86_64")
+        #     env.setdefault("ARCHFLAGS", "-arch x86_64")
+        osname = get_platform().rsplit('-', 1)[0]
+        if ';' in arch:
+            self.plat_name = f'{osname}-universal2'
+        else:
+            self.plat_name = f'{osname}-{arch}'
+    else:
+        self.plat_name = get_platform()
 bdist_wheel.initialize_options = initialize_with_default_plat_name
 
 # scipy bugs