Qiming Sun

pyscf-forge

Last released Oct 31, 2024

Staging ground for PySCF core features

gpu4pyscf-cuda11x

Last released Oct 30, 2024

GPU extensions for PySCF

gpu4pyscf-cuda12x

Last released Oct 30, 2024

GPU extensions for PySCF

gpu4pyscf

Last released Oct 30, 2024

GPU extensions for PySCF

pyscf

Last released Sep 26, 2024

PySCF: Python-based Simulations of Chemistry Framework

pyscf-dispersion

Last released Sep 15, 2024

DFTD3 and DFTD4 interfaces

gpu4pyscf-libxc-cuda11x

Last released Aug 24, 2024

GPU extensions for PySCF

gpu4pyscf-libxc-cuda12x

Last released Aug 24, 2024

GPU extensions for PySCF

pyscf-semiempirical

Last released Dec 19, 2023

Semi-empirical methods for PySCF

pyscf-dftd3

Last released Apr 3, 2023

DFT-D3 python interface

pyscf-tblis

Last released Mar 22, 2023

A wrapper of TBLIS library

pyscf-doci

Last released Mar 15, 2021

doubly-occupied configuration interaction

pyscf-properties

Last released Mar 15, 2021

Molecular and crystal electromagnetic properties

mpi4pyscf

Last released Oct 7, 2020

An MPI plugin for PySCF.