Release 2.5

CHANGELOG

@@ -1,3 +1,31 @@
+PySCF 2.5.0 (2023-02-03)
+------------------------
+* Added
+  - SA-CASSCF Nonadiabatic Coupling Vectors 
+  - The to_gpu function to convert pyscf objects to gpu4pyscf objects.
+  - 4th, and 5th order XC derivatives.
+* Improved
+  - DIIS with damping for gapless systems.
+  - CPHF solver with level shift for gapless systems.
+  - The memory footprint for rsdf_builder and rsjk_builder.
+  - Use UHF natural orbital for RHF chkfile initial guess.
+  - Pipek Mezey + Stability check using Jacobi sweep.
+  - The conversion between FCI strings and addresses for more than 64 orbitals.
+  - The interface to the dftd3 and dftd4 dispersion correction modules.
+  - Switch off the sparsity treatment in DFT numerical integration for small system.
+  - Lattice-sum cutoff for non-orthogonal cell.
+  - Allow turning off AO symmetry for PBC DFT.
+* Fixes
+  - cp2k basis parsers
+  - k2gamma for dft classes.
+  - Mole.magmom attribute serialization error.
+  - post-hf Gradients with Cartesian GTOs.
+  - Basis order problem in molden.load .
+  - PBC DFT Becke grids rounding error.
+  - PBC rsdf for un-sorted basis.
+  - The get_bands function with k-point symmetry.
+
+
 PySCF 2.4.0 (2023-10-16)
 ------------------------
 * Added
@@ -37,6 +65,7 @@ PySCF 2.4.0 (2023-10-16)
   - 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)
 ------------------------
 * Added

NOTICE

@@ -102,7 +102,10 @@ Xiaojie Wu
 Pavel Pokhilko
 Frédéric Chapoton
 Daniel King
-
+Jiachen Li
+Felipe S. S. Schneider
+Aniruddha Seal
+Peter Reinholdt
 
 
 ---

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)
 
-2023-10-15
+2024-02-03
 
-* [Stable release 2.4.0](https://github.com/pyscf/pyscf/releases/tag/v2.4.0)
+* [Stable release 2.5.0](https://github.com/pyscf/pyscf/releases/tag/v2.5.0)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

pyscf/__init__.py

@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '2.4.0'
+__version__ = '2.5.0'
 
 import os
 import sys