Release 2.4 (#1904)

* Release 2.4

* 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: macos-12
     steps:
       - uses: actions/checkout@v3
       - name: Build wheels
         uses: pypa/cibuildwheel@v2.14.1
         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
@@ -114,10 +115,36 @@ jobs:
             ls mac-wheels
       - name: Publish to PyPI
         run: |
-            pip install twine
+            pip3 install twine
             export TWINE_USERNAME=__token__
             export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
-            twine upload --verbose /mac-wheels/*
+            twine upload --verbose mac-wheels/*
+
+  release-pypi-macos-arm64:
+    name: Build wheels for Apple M chips
+    runs-on: macos-12
+    steps:
+      - uses: actions/checkout@v3
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.14.1
+        env:
+          CIBW_BUILD: cp311-macosx_arm64
+          CIBW_BUILD_VERBOSITY: "1"
+          # Cross-platform build for arm64 wheels on x86 platform
+          CIBW_ARCHS_MACOS: "x86_64 universal2 arm64"
+          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
+          CMAKE_OSX_ARCHITECTURES: arm64
+        with:
+          output-dir: mac-wheels
+      - name: List available wheels
+        run: |
+            ls mac-wheels
+      - name: Publish to PyPI
+        run: |
+            pip3 install twine
+            export TWINE_USERNAME=__token__
+            export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}"
+            twine upload --verbose mac-wheels/*
 
   release-conda-linux:
     runs-on: ubuntu-latest

CHANGELOG

@@ -1,7 +1,41 @@
-PySCF (2023-08-01)
------------------------
+PySCF 2.4.0 (2023-10-16)
+------------------------
 * Added
-  - NVT Molecular Dynamics
+  - Mulliken population analysis for KGHF.
+  - Interface to libmsym (https://github.com/mcodev31/libmsym) for handeling non-abelian symmetry.
+  - A variant of the Hückel initial SCF guess.
+  - PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
+  - PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
+  - NVT Molecular Dynamics.
+  - Gaussian charge model for int1e_grids.
+  - GHF with fractional occupancy.
+  - FCIDUMP for MCSCF orbitals.
+  - DF-CCSD and frozen core for FNO-CCSD.
+  - multi-collinear functional for PBC DFT.
+  - non-local functional (VV10) for PBC DFT.
+  - "undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
+  - Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
+  - Merged ECP and PP parser. PP can be assigned to Mole object directly.
+  - C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
+* Improved
+  - Performance of the gradients of nuclear repulsion energy.
+  - JK builder for short-range ERIs.
+  - The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
+  - The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
+  - The layout of various MCSCF classes.
+  - New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
+  - SCF smearing method.
+  - Make Mole and Cell object picklable.
+* Fixes
+  - supercell symmetry.
+  - NAO orbital localization.
+  - Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
+  - Bugs in FCI for num. orbitals >= 64.
+  - PBC empty cell error.
+  - The edge case CAS(2,2) for Selected CI.
+  - Dimension issue in PBC-GDF cderi tensor.
+  - Assume 46 and 78 core configurations to be f-in-valence.
+  - Coding styles and deprecated warnings from numpy.
 
 PySCF 2.3.0 (2023-07-04)
 ------------------------

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
 

NOTICE

@@ -98,6 +98,10 @@ Wanja Schulze
 Till Hanke
 Kevin J. Sung
 Jonathan Edward Moussa
+Xiaojie Wu
+Pavel Pokhilko
+Frédéric Chapoton
+Daniel King
 
 
 

README.md

@@ -7,9 +7,9 @@ Python-based Simulations of Chemistry Framework
 [![Build Status](https://github.com/pyscf/pyscf/workflows/CI/badge.svg)](https://github.com/pyscf/pyscf/actions?query=workflow%3ACI)
 [![codecov](https://codecov.io/gh/pyscf/pyscf/branch/master/graph/badge.svg)](https://codecov.io/gh/pyscf/pyscf)
 
-2023-07-04
+2023-10-15
 
-* [Stable release 2.3.0](https://github.com/pyscf/pyscf/releases/tag/v2.3.0)
+* [Stable release 2.4.0](https://github.com/pyscf/pyscf/releases/tag/v2.4.0)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

pyscf/__init__.py

@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '2.3.0'
+__version__ = '2.4.0'
 
 import os
 import sys

setup.py

@@ -17,7 +17,6 @@
 import sys
 from setuptools import setup, find_packages, Extension
 from setuptools.command.build_py import build_py
-from distutils.util import get_platform
 
 CLASSIFIERS = [
 'Development Status :: 5 - Production/Stable',
@@ -80,6 +79,28 @@ def get_version():
 EXTRAS['fciqmcscf'] = ['pyscf-fciqmc']
 EXTRAS['tblis'] = ['pyscf-tblis']
 
+def get_platform():
+    from distutils.util import get_platform
+    platform = get_platform()
+    if sys.platform == 'darwin':
+        arch = os.getenv('CMAKE_OSX_ARCHITECTURES')
+        if arch:
+            osname = platform.rsplit('-', 1)[0]
+            if ';' in arch:
+                platform = f'{osname}-universal2'
+            else:
+                platform = f'{osname}-{arch}'
+        elif os.getenv('_PYTHON_HOST_PLATFORM'):
+            # the cibuildwheel environment
+            platform = os.getenv('_PYTHON_HOST_PLATFORM')
+            if platform.endswith('arm64'):
+                os.putenv('CMAKE_OSX_ARCHITECTURES', 'arm64')
+            elif platform.endswith('x86_64'):
+                os.putenv('CMAKE_OSX_ARCHITECTURES', 'x86_64')
+            else:
+                os.putenv('CMAKE_OSX_ARCHITECTURES', 'arm64;x86_64')
+    return platform
+
 class CMakeBuildPy(build_py):
     def run(self):
         self.plat_name = get_platform()