diff --git a/CHANGELOG b/CHANGELOG index 8521edd817..89e76c0703 100644 --- 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 index ffd231fa34..0aba9fa9a9 100644 --- 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 index e9e4ce87b3..2c9c8e28a1 100644 --- 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 index c19156afb0..6c22895e23 100644 --- a/pyscf/__init__.py +++ b/pyscf/__init__.py @@ -35,7 +35,7 @@ ''' -__version__ = '2.6.2' +__version__ = '2.7.0' import os import sys