Adjust CI test pipeline and pypi wheel build pipeline

.github/workflows/ci.yml

@@ -26,7 +26,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-20.04]
-        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8", "3.12"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
@@ -46,7 +46,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-20.04]
-        pyver: [cp37-cp37m, cp38-cp38, cp39-cp39]
+        pyver: [cp39-cp39]
     env:
       img: quay.io/pypa/manylinux2014_aarch64
     steps:
@@ -78,7 +78,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.7"]
+        python-version: ["3.10"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}

.github/workflows/publish.yml

@@ -15,10 +15,9 @@ jobs:
     steps:
       - uses: actions/checkout@v3
       - name: Build wheels
-        uses: docker://pyscf/pyscf-pypa-env:latest
-        with:
-          entrypoint: /build-wheels.sh
-          #args: http://www.sunqm.net/pyscf/files/bin/pyscf-2.2a-deps.tar.gz
+        run: |
+            docker run --rm -v ${{ github.workspace }}:/src/pyscf pyscf/pyscf-pypa-env:latest \
+            bash /src/pyscf/docker/pypa-env/build-wheels.sh
       - name: List available wheels
         run: |
           ls ${{ github.workspace }}/linux-wheels
@@ -37,7 +36,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        pyver: [cp37-cp37m, cp38-cp38, cp39-cp39, cp310-cp310, cp311-cp311]
+        pyver: [cp39-cp39]
       fail-fast: false
     env:
       img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859
@@ -106,8 +105,7 @@ jobs:
       - name: Build wheels
         uses: pypa/[email protected]
         env:
-          CIBW_BUILD: cp*-macosx_x86_64 cp*-macosx_arm64
-          CIBW_SKIP: cp36-macosx_*
+          CIBW_BUILD: cp39-macosx_x86_64 cp39-macosx_arm64
           CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
         with:
           output-dir: mac-wheels

docker/pypa-env/build-wheels.sh

@@ -17,11 +17,10 @@ fi
 sed -i '/            if basename(fn) not in needed_libs:/s/basename.*libs/1/' /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/wheel_abi.py
 
 # Compile wheels
-for PYVERSION in cp37-cp37m cp38-cp38 cp39-cp39 cp310-cp310 cp311-cp311; do
-    PYBIN=/opt/python/$PYVERSION/bin
-    "${PYBIN}/pip" wheel -v --no-deps --no-clean -w /root/wheelhouse $src
+PYVERSION=cp39-cp39
+PYBIN=/opt/python/$PYVERSION/bin
+"${PYBIN}/pip" wheel -v --no-deps --no-clean -w /root/wheelhouse $src
 
-    # Bundle external shared libraries into the wheels
-    whl=`ls /root/wheelhouse/pyscf-*-$PYVERSION-*linux*_x86_64.whl`
-    auditwheel -v repair "$whl" --lib-sdir /lib -w $dst
-done
+# Bundle external shared libraries into the wheels
+whl=`ls /root/wheelhouse/pyscf-*_x86_64.whl`
+auditwheel -v repair "$whl" --lib-sdir /lib -w $dst

setup.py

@@ -26,12 +26,12 @@
 'License :: OSI Approved :: Apache Software License',
 'Programming Language :: C',
 'Programming Language :: Python',
-'Programming Language :: Python :: 3.6',
 'Programming Language :: Python :: 3.7',
 'Programming Language :: Python :: 3.8',
 'Programming Language :: Python :: 3.9',
 'Programming Language :: Python :: 3.10',
 'Programming Language :: Python :: 3.11',
+'Programming Language :: Python :: 3.12',
 'Topic :: Software Development',
 'Topic :: Scientific/Engineering',
 'Operating System :: POSIX',