diff --git a/CHANGELOG b/CHANGELOG index ee1df42cf4..68c5f9af09 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,3 +1,34 @@ +PySCF 2.8.0 (2025-01-14) +------------------------ +* Added + - The ccpy extension (https://github.com/piecuch-group/ccpy) which enables various Coupled cluster methods + - COSMO-RS functionality + - DFMP2 and RPA for UHF reference + - Add functions to read and write Cell geometry, allowing Direct or Cartesian in VASP input + - Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods + - libqcschema module to load qcschema json +* Improved + - Integral screening for Gaunt and Breit term + - Performance and multi-threading efficiency of DFMP2 and RPA, gaining 4x - 8x speedups + - Stability analysis for extended system, matching with molecular version + - Update to Libxc 7.0 + - Adjust TDDFT amplitudes to follow the CIS convention + - Accelerate DFT density and XC potential, especially for MGGA. + - Automatically apply SCF initial guess from existing wavefunction. + - Improve the first order derivatives of density fitting J/K matrices for non-hermitian density matrices. + - Improve TDDFT diagonalization numerical stability. + - Remove redundant integral computation for SR-only (such as HSE) and LR-only (such as wb97) RSH functionals +* Fixes + - ASE interfaces regarding to the API changes in ASE v3.11.0 + - Missing conj() for t2 amps in GCCSD and UCCSD routines + - UCCSD damping + - Fix biased implementation for the becke radi method. + - Fix DFT define_xc_ interface and examples. + - Fix SR-ERI integral screening estimator. + - Fix CCSD two-particle density matrix for complex orbitals. + - Take cell.rcut into account when generating becke grids for low-dimensional systems. + + PySCF 2.7.0 (2024-09-23) ------------------------ * Added diff --git a/NOTICE b/NOTICE index 0aba9fa9a9..a29c2d4122 100644 --- a/NOTICE +++ b/NOTICE @@ -112,6 +112,17 @@ Michal Krompiec Victor Yu James Serna (The Ohio State University) Brian Zhao +Juan Jose Aucar +Ivan Chernyshov +kvkarandashev +Jonas Greiner +steto123 +Ethan Vo +Raehyun Kim +Sebastian Ehlert +Thijs Vogels +Andrew Jenkins +Al Nejati --- diff --git a/README.md b/README.md index 52649d1169..11a5ff64ae 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) -2024-09-23 +2025-01-14 -* [Stable release 2.7.0](https://github.com/pyscf/pyscf/releases/tag/v2.7.0) +* [Stable release 2.8.0](https://github.com/pyscf/pyscf/releases/tag/v2.8.0) * [Changelog](../master/CHANGELOG) * [Documentation](http://www.pyscf.org) * [Installation](#installation) diff --git a/pyscf/__init__.py b/pyscf/__init__.py index 6c22895e23..63cd54a4f9 100644 --- a/pyscf/__init__.py +++ b/pyscf/__init__.py @@ -35,7 +35,7 @@ ''' -__version__ = '2.7.0' +__version__ = '2.8.0' import os import sys