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Release 2.8 #2582

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Release 2.8
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@sunqm
sunqm committed Dec 30, 2024
commit a7b765f977c447ab2ee7dd7aae23680c559df8ad
31 changes: 31 additions & 0 deletions CHANGELOG
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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
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11 changes: 11 additions & 0 deletions NOTICE
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Expand Up @@ -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


---
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4 changes: 2 additions & 2 deletions README.md
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Expand Up @@ -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)
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2 changes: 1 addition & 1 deletion pyscf/__init__.py
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Expand Up @@ -35,7 +35,7 @@

'''

__version__ = '2.7.0'
__version__ = '2.8.0'

import os
import sys
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