Release 2.3 (pyscf#1786)

* Release 2.3.0

* Update ci jobs

* URL in README

* Drop supports for python-3.6

.github/workflows/ci.yml

@@ -26,7 +26,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-20.04]
-        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}

.github/workflows/ci_linux/build_pyscf.sh

@@ -3,7 +3,7 @@
 set -e
 
 cd ./pyscf/lib
-curl -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2.1-deps.tar.gz?raw=true" | tar xzf -
+curl -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.3-deps.tar.gz?raw=true" | tar xzf -
 mkdir build; cd build
 cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF ..
 make -j4

.github/workflows/publish.yml

@@ -37,7 +37,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        pyver: [cp36-cp36m, cp37-cp37m, cp38-cp38, cp39-cp39, cp310-cp310, cp311-cp311]
+        pyver: [cp37-cp37m, cp38-cp38, cp39-cp39, cp310-cp310, cp311-cp311]
       fail-fast: false
     env:
       img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859
@@ -103,7 +103,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
@@ -151,7 +151,7 @@ jobs:
   #  runs-on: macos-latest
   #  strategy:
   #    matrix:
-  #      python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"]
+  #      python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
   #    fail-fast: false
   #  steps:
   #    - uses: actions/checkout@v3

CHANGELOG

@@ -1,3 +1,34 @@
+PySCF 2.3.0 (2023-07-04)
+------------------------
+* Added
+  - Gaussian MM charges
+  - Stepsize scheduler for UCASSCF
+  - APC active space selection
+  - f-in-core ECPs and core configurations
+  - TDDFT gradients for triplet states
+  - Support complex-valued h1e in fci_slow.absorb_h1e
+* Improved
+  - Update B3LYP functional to make it behave the same to ORCA
+  - Disable CLI parser by default
+  - Accuracy and performance of RSDF, GDF and RSJK methods
+  - get_lattice_Ls, and energy cutoff estimation
+  - Performance of PBC-AFTDF get_k method
+  - BCCD with semi-canonicalized orbitals
+  - Smearing in the molecular ROHF method
+  - Refactors FCI cylindrical symmetry implementation and improves its stability and performance
+  - Update interface of geomeTRIC library to support initial hessian
+  - NLC parser and NLC integral code
+* Fixes
+  - Update ddCOSMO functional to make it behave the same to Gaussian
+  - Deprecated keywords when calling scipy.linalg.solve
+  - The numerical issue in df hessian when the overlap matrix is ill-conditioned
+  - PBC-DFT eval_rho2 method
+  - xc parser for hybrid LDA functional
+  - SACASSCF grad fcasscf right track nelecas
+  - density fitting for GHF objects
+  - Fix bug in MP2 gradients scanner
+
+
 PySCF 2.2.1 (2023-03-29)
 ------------------------
 * Added

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)
 
-2023-03-29
+2023-07-04
 
-* [Stable release 2.2.1](https://github.com/pyscf/pyscf/releases/tag/v2.2.1)
+* [Stable release 2.3.0](https://github.com/pyscf/pyscf/releases/tag/v2.3.0)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

docker/pypa-env/build-wheels.sh

@@ -17,7 +17,7 @@ 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 cp36-cp36m cp37-cp37m cp38-cp38 cp39-cp39 cp310-cp310 cp311-cp311; do
+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
 

pyscf/__init__.py

@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '2.2.1'
+__version__ = '2.3.0'
 
 import os
 import sys

pyscf/lib/CMakeLists.txt

@@ -164,7 +164,7 @@ if(BUILD_LIBCINT)
 
   ExternalProject_Add(libcint
     GIT_REPOSITORY ${LIBCINT_GIT}
-    GIT_TAG v5.3.0
+    GIT_TAG v5.4.0
     PREFIX ${PROJECT_BINARY_DIR}/deps
     INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps
     CMAKE_ARGS -DCMAKE_BUILD_TYPE=RELEASE