pyscf 1.6.4

pyscf · Sep 14, 2019 · aededee · aededee
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diff --git a/CHANGELOG b/CHANGELOG
@@ -1,3 +1,19 @@
+PySCF 1.6.4 (2019-09-14)
+------------------------
+* Added
+  - aug-cc-pwCV*Z basis
+* Improved
+  - Memory footprint of FCI module
+  - Mole.spin initialization. A guess can be made for spin multiplicity based on
+    neutral system.
+* Fixed
+  - PBC SCF orbital canonicalization
+  - Missed complex conjugation in HF/KS modules
+  - SHCI runtime directory
+  - Normalization issue for Cartesian basis in Molden output
+  - cc-pwCV5Z basis
+
+
 PySCF 1.6.3 (2019-07-28)
 ------------------------
 * Added

diff --git a/README.md b/README.md
@@ -6,9 +6,9 @@ Python-based Simulations of Chemistry Framework
 ===============================================
 [![Build Status](https://travis-ci.org/pyscf/pyscf.svg?branch=master)](https://travis-ci.org/pyscf/pyscf)
 
-2019-03-15
+2019-09-14
 
-* [Stable release 1.6.1](https://github.com/pyscf/pyscf/releases/tag/v1.6.1)
+* [Stable release 1.6.4](https://github.com/pyscf/pyscf/releases/tag/v1.6.4)
 * [1.7 alpha](https://github.com/pyscf/pyscf/tree/dev)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
@@ -23,7 +23,7 @@ Installation
     - Cmake 2.8 or higher
     - Python 2.6, 2.7, 3.4 or higher
     - Numpy 1.8.0 or higher
-    - Scipy 0.10 or higher (0.12.0 or higher for python 3.4 - 3.6)
+    - Scipy 0.10 or higher (0.12.0 or higher for python 3.4 - 3.8)
     - h5py 2.3.0 or higher (requires HDF5 1.8.4 or higher)
 
 * Compile core module

diff --git a/doc/source/version.rst b/doc/source/version.rst
@@ -6,20 +6,24 @@ Version history
 
 ===============  ==========
 ---------------  ----------
-1.6_             2018-12-31
+1.6.4_           2019-09-14
+1.6.3            2019-07-28
+1.6.2            2019-06-17
+1.6.1            2019-03-15
+1.6              2018-12-31
 1.6 beta         2018-11-26 (feature frozen)
 1.6 alpha        2018-08-15
-1.5.5            2018-12-31
+1.5.5_           2018-12-31
 1.5.4            2018-11-16
 1.5.3            2018-09-06
 1.5.2            2018-08-15
 1.5.1            2018-07-01
-1.5_             2018-06-08
+1.5              2018-06-08
 1.5 beta         2018-04-15 (feature frozen)
 1.5 alpha        2018-03-21
 1.4.7_           2018-04-15
 1.4.4            2018-03-20
-1.4_             2017-10-05
+1.4              2017-10-05
 1.4 beta         2017-08-22 (feature frozen)
 1.4 alpha        2017-06-24
 1.3.5_           2017-08-12
@@ -48,8 +52,7 @@ Version history
 1.0 alpha 1      2015-04-07
 ===============  ==========
 
-.. _1.6: https://github.com/sunqm/pyscf/releases/tag/v1.6.0
-.. _1.5: https://github.com/sunqm/pyscf/releases/tag/v1.5.4
+.. _1.6.4: https://github.com/sunqm/pyscf/releases/tag/v1.6.4
+.. _1.5.5: https://github.com/sunqm/pyscf/releases/tag/v1.5.5
 .. _1.4.7: https://github.com/sunqm/pyscf/releases/tag/v1.4.7
-.. _1.4: https://github.com/sunqm/pyscf/releases/tag/v1.4
 .. _1.3.5: https://github.com/sunqm/pyscf/releases/tag/v1.3.5
diff --git a/pyscf/__init__.py b/pyscf/__init__.py
@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '1.6.3'
+__version__ = '1.6.4'
 
 import os
 # Avoid too many threads being created in OMP loops.

diff --git a/pyscf/dft/__init__.py b/pyscf/dft/__init__.py
@@ -58,6 +58,7 @@ def KS(mol, *args):
         return RKS(mol, *args)
     else:
         return UKS(mol, *args)
+DFT = KS
 
 def RKS(mol, *args):
     if mol.nelectron == 1: