Release 2.6

CHANGELOG

@@ -1,3 +1,28 @@
+PySCF 2.6.0 (2024-06-01)
+------------------------
+* Added
+  - SMD and PCM solvent model
+  - Nuclear Hessian for SMD and PCM solvent models
+* Improved
+  - DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as
+    WB97M-D3BJ, WB97M-D4 to the xc attribute.
+  - Optimized density fitting performance.
+  - Memory usage for RPA.
+  - FCI coefficients transformation for more than 64 orbitals.
+  - Multi-grid DFT performance greatly optimized.
+* Fixes
+  - CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
+  - "atom" initial guess for ECP with super-heavy atoms.
+  - Complex conjugation issues in single k-point JK-build in PBC DF.
+  - CCSD(T) for complex orbitals.
+  - Dipole moment in SFX2C.
+  - High-order XC derivatives.
+  - Integer overflow in FCI large address.
+  - Multi-collinear XC higher order derivatives.
+  - Smearing with predefined chemical potential.
+  - Fix frozen attribute for MP2 density matrices.
+
+
 PySCF 2.5.0 (2024-02-03)
 ------------------------
 * Added

NOTICE

@@ -107,6 +107,9 @@ Felipe S. S. Schneider
 Aniruddha Seal
 Peter Reinholdt
 Christopher Hillenbrand
+scohenjanes5
+Michal Krompiec
+Victor Yu
 
 
 ---

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)
 
-2024-02-03
+2024-06-01
 
-* [Stable release 2.5.0](https://github.com/pyscf/pyscf/releases/tag/v2.5.0)
+* [Stable release 2.6.0](https://github.com/pyscf/pyscf/releases/tag/v2.6.0)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)
@@ -18,21 +18,25 @@ Python-based Simulations of Chemistry Framework
 
 # Installation
 
-* Install stable release
+* Install stable release:
 
         pip install pyscf
 
-* (Optionally) Extensions projects geomopt, dmrgscf, doci, fciqmc, icmpspt,
-  properties, semiempirical, shciscf ... (more on https://github.com/pyscf) can
-  be installed using pip
+* New features developed in recent years are available in the pyscf-forge package:
+
+        pip install pyscf-forge
+
+* Certain modules are maintained as extensions of PySCF, such as dispersion,
+  dmrgscf, fciqmc, icmpspt, properties, semiempirical, shciscf ... (more on
+  https://github.com/pyscf) can be installed using pip:
 
         pip install pyscf[all]
 
-  Install an individual extension
+  An individual extension can be installed:
 
-        pip install pyscf[geomopt]
+        pip install pyscf[dispersion]
 
-* More details of custom install can be found in
+* More details of custom installation can be found in
   [installation manual](http://pyscf.org/install.html#compiling-from-source-code)
 
 

pyscf/__init__.py

@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '2.5.0'
+__version__ = '2.6.0'
 
 import os
 import sys