Release 2.7

sunqm · Sep 9, 2024 · eeaa20a · eeaa20a
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diff --git a/CHANGELOG b/CHANGELOG
@@ -1,3 +1,36 @@
+PySCF 2.7.0 (2024-09-16)
+------------------------
+* Added
+  - Superposition of Atomic Potentials (SAP) initial guess for SCF methods.
+  - Supports pickle serialization for all methods.
+  - ADC 1-particle density matrix and dipole moment.
+  - Spin-separated 3-RDMs.
+  - Traceless quadrupole moment for SCF methods.
+  - Supports for fractional coordinates in Cell.
+  - Population analysis for KSCF.
+  - A, B matrices for k-point TDRKS.
+* Improved
+  - Automatic cleanup for HDF5 temporary files.
+  - Saves CI coefficients for SA-CASSCF to chkfile.
+  - UHF/UKS initial guess with better spin-symmetry breaking code.
+  - New attribute .cycles in SCF methods and CC methods to save iteration counts.
+  - FFT performance.
+  - CPHF convergence in nuclear hessian.
+  - Eigenvalue solver for linear response theory.
+  - Enhance TDDFT code with symmetry adaptation in diagonalization.
+  - More efficient PBC-CDERI loading.
+* Fixes
+  - Complex-valued FCI matvec operation.
+  - Bug in Smearing-RHF for odd number of electrons and disable Smearing-ROHF.
+  - MP2 FNO bug when pct_occ=1 .
+  - DHF dipole moment.
+  - Bug in PBC ECP integral.
+  - Bug in parser for spin-orbit ECPs.
+  - Wrong transition dipoles of triplet TDDFT states.
+  - GHF-X2C dipole moment.
+  - FCI symmetry validation code for cylindrical symmetry.
+
+
 PySCF 2.6.2 (2024-06-19)
 ------------------------
 * Fixes

diff --git a/NOTICE b/NOTICE
@@ -110,6 +110,8 @@ Christopher Hillenbrand
 scohenjanes5
 Michal Krompiec
 Victor Yu
+James Serna (The Ohio State University)
+Brian Zhao
 
 
 ---

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)
 
-2024-06-19
+2024-09-16
 
-* [Stable release 2.6.2](https://github.com/pyscf/pyscf/releases/tag/v2.6.2)
+* [Stable release 2.7.0](https://github.com/pyscf/pyscf/releases/tag/v2.7.0)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

diff --git a/pyscf/__init__.py b/pyscf/__init__.py
@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '2.6.2'
+__version__ = '2.7.0'
 
 import os
 import sys