Release 2.2.1

ivanbasov · Apr 1, 2023 · e2a8572 · e2a8572
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diff --git a/CHANGELOG b/CHANGELOG
@@ -1,3 +1,30 @@
+PySCF 2.2.1 (2023-03-29)
+------------------------
+* Added
+  - Density fitting gradients and hessian for RSH functionals
+  - SCS-MP2 and SCS-KMP2
+  - Configurations of f-in-core ECPs
+  - ao2mo integral transformation for GHF orbitals with scalar ERIs
+  - Interface to access basis Set Exchange DB
+  - DF-UCISD
+  - Moment resolved GF-CCSD
+  - MOM (maximum overlap method) for GHF and DHF
+* Improved
+  - PBC GDF K-build performance
+  - Read cubegen for crystalline systems
+* Fixes
+  - Outdated examples
+  - Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
+  - PBC density fitting CDERIArray object backward compatibility
+  - DIIS numerical instability
+  - C2v molecule orientation when symmetry is enabled
+  - The missed HF exchange in RSH functional wB97
+  - Gauge origin of Boys localization
+  - Check the root numbers during Davidson diagonalization iterations
+  - Removed hard-coded environment variable MKL_NUM_THREADS=1
+  - Conflicts in GDF cderi tensor for RSH functionals
+
+
 PySCF 2.2.0 (2023-03-09)
 ------------------------
 * Added

diff --git a/NOTICE b/NOTICE
@@ -92,6 +92,12 @@ Seunghoon Lee
 Chia-Nan Yeh
 Chun-Yu Chow
 odidev (from puresoftware)
+Nike Dattani
+Egor Trushin
+Wanja Schulze
+Till Hanke
+Kevin J. Sung
+Jonathan Edward Moussa
 
 
 

diff --git a/README.md b/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)
 
-2023-03-09
+2023-03-29
 
-* [Stable release 2.2.0](https://github.com/pyscf/pyscf/releases/tag/v2.2.0)
+* [Stable release 2.2.1](https://github.com/pyscf/pyscf/releases/tag/v2.2.1)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

diff --git a/pyscf/__init__.py b/pyscf/__init__.py
@@ -27,15 +27,15 @@
 and the web-based Python IDE `Ipython notebook <http://ipython.org/notebook.html>`_
 to try out the package::
 
-    >>> from pyscf import gto, scf
-    >>> mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='cc-pvdz')
-    >>> mol.apply(scf.RHF).run()
+    >>> import pyscf
+    >>> mol = pyscf.M(atom='H 0 0 0; H 0 0 1.2', basis='cc-pvdz')
+    >>> mol.RHF().run()
     converged SCF energy = -1.06111199785749
     -1.06111199786
 
 '''
 
-__version__ = '2.2.0'
+__version__ = '2.2.1'
 
 import os
 import sys

diff --git a/setup.py b/setup.py
@@ -28,6 +28,8 @@
 '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',
 'Topic :: Software Development',
 'Topic :: Scientific/Engineering',
 'Operating System :: POSIX',
@@ -58,7 +60,6 @@ def get_version():
 
 EXTRAS = {
     'geomopt': ['pyberny>=0.6.2', 'geometric>=0.9.7.2', 'pyscf-qsdopt'],
-    'dftd3': ['pyscf-dftd3'],
     #'dmrgscf': ['pyscf-dmrgscf'],
     'doci': ['pyscf-doci'],
     'icmpspt': ['pyscf-icmpspt'],