Merge branch 'pyscf:master' into master

Author: NastaMauger

.github/workflows/publish.yml

@@ -31,15 +31,11 @@ jobs:
         run: |
             ls ${{ github.workspace }}/linux-wheels
       - name: Publish to PyPI
-        # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
-        uses: pypa/gh-action-pypi-publish@release/v1
-        with:
-          user: __token__
-          #password: ${{ secrets.PYPI_TEST_API_TOKEN }}
-          #repository_url: https://test.pypi.org/legacy/
-          password: ${{ secrets.PYPI_API_TOKEN }}
-          packages-dir: ${{ github.workspace }}/linux-wheels
-          verbose: true
+        run: |
+            pip3 install twine
+            export TWINE_USERNAME=__token__
+            export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
+            twine upload --verbose linux-wheels/*
 
   release-pypi-aarch64:
     runs-on: ubuntu-latest
@@ -64,7 +60,6 @@ jobs:
             mkdir -p /root/wheelhouse $src/linux-wheels && \
             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 && \
             sed -i "/if src_path is None/a\                    continue" /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/repair.py && \
-            sed -i "s/numpy/h5py==3.10/" $src/pyproject.toml && \
             export PATH=/opt/python/cp39-cp39/bin:$PATH && \
             /opt/python/cp39-cp39/bin/pip wheel -v --no-deps --no-clean -w /root/wheelhouse $src && \
             export whl=`ls /root/wheelhouse/pyscf_forge-*-linux_*.whl` && \
@@ -73,15 +68,11 @@ jobs:
       run: |
         ls ${{ github.workspace }}/linux-wheels
     - name: Publish to PyPI
-      # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
-      uses: pypa/gh-action-pypi-publish@release/v1
-      with:
-        user: __token__
-        #password: ${{ secrets.PYPI_TEST_API_TOKEN }}
-        #repository_url: https://test.pypi.org/legacy/
-        password: ${{ secrets.PYPI_API_TOKEN }}
-        packages-dir: ${{ github.workspace }}/linux-wheels
-        verbose: true
+      run: |
+          pip3 install twine
+          export TWINE_USERNAME=__token__
+          export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
+          twine upload --verbose linux-wheels/*
 
   release-pypi-sdist:
     runs-on: ubuntu-latest
@@ -103,6 +94,12 @@ jobs:
           password: ${{ secrets.PYPI_API_TOKEN }}
           packages-dir: ${{ github.workspace }}/dist
           verbose: true
+      - name: Publish to PyPI
+        run: |
+            pip3 install twine
+            export TWINE_USERNAME=__token__
+            export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
+            twine upload --verbose linux-wheels/*
 
 #  release-pypi-macos-x86:
 #    name: Build wheels for macos

pyscf/lib/dft/libxc_itrf2.c

@@ -710,7 +710,7 @@ int LIBXC_is_hybrid(const xc_func_type *func)
 {
         int hyb;
 
-#if XC_MAJOR_VERSION <= 6
+#if XC_MAJOR_VERSION <= 7
         switch(func->info->family)
         {
 #ifdef XC_FAMILY_HYB_LDA
@@ -734,7 +734,7 @@ double LIBXC_hybrid_coeff(const xc_func_type *func)
 {
         double factor;
 
-#if XC_MAJOR_VERSION <= 6
+#if XC_MAJOR_VERSION <= 7
         switch(func->info->family)
         {
 #ifdef XC_FAMILY_HYB_LDA
@@ -769,7 +769,7 @@ void LIBXC_rsh_coeff(const xc_func_type *func, double *rsh_pars) {
         rsh_pars[1] = 0.0;
         rsh_pars[2] = 0.0;
 
-#if XC_MAJOR_VERSION <= 6
+#if XC_MAJOR_VERSION <= 7
         XC(hyb_cam_coef)(func, &rsh_pars[0], &rsh_pars[1], &rsh_pars[2]);
 #else
         switch(xc_hyb_type(func)) {
@@ -781,7 +781,7 @@ void LIBXC_rsh_coeff(const xc_func_type *func, double *rsh_pars) {
 }
 
 int LIBXC_is_cam_rsh(const xc_func_type *func) {
-#if XC_MAJOR_VERSION <= 6
+#if XC_MAJOR_VERSION <= 7
         return func->info->flags & XC_FLAGS_HYB_CAM;
 #else
         return (xc_hyb_type(func) == XC_HYB_CAM);
@@ -1084,7 +1084,7 @@ void LIBXC_xc_func_set_params(const int nfn, xc_func_type *fn_obj, const double
                 // set the range-separated parameter
                 if (omega[i] != 0) {
                         // skip if func is not a RSH functional
-#if XC_MAJOR_VERSION <= 6
+#if XC_MAJOR_VERSION <= 7
                         if (func->cam_omega != 0) {
                                 func->cam_omega = omega[i];
                         }
@@ -1096,7 +1096,7 @@ void LIBXC_xc_func_set_params(const int nfn, xc_func_type *fn_obj, const double
                         // Recursively set the sub-functionals if they are RSH
                         // functionals
                         for (j = 0; j < func->n_func_aux; j++) {
-#if XC_MAJOR_VERSION <= 6
+#if XC_MAJOR_VERSION <= 7
                                 if (func->func_aux[j]->cam_omega != 0) {
                                         func->func_aux[j]->cam_omega = omega[i];
                                 }

setup.py

@@ -13,7 +13,7 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-NAME = 'pyscf-forge'
+NAME = 'pyscf_forge'
 AUTHOR = 'Pyscf Developer'
 AUTHOR_EMAIL = None
 DESCRIPTION  = 'Staging ground for PySCF core features'