sunqm

libcint

general GTO integrals for quantum chemistry

pyscf

Python module for quantum chemistry

qcint

An optimized libcint branch for X86 architecture

pbchf

An example to implement PBC SCF

gpu4pyscf

OpenFermion-PySCF

OpenFermion plugin to interface with the electronic structure package PySCF.

pyberny

Molecular structure optimizer

semiempirical

Semi-empirical methods for PySCF

xcfun

Exchange-Correlation functionals with arbitrary order derivatives

zquatev

Python wrapper for qsimulate-open/zquatev

apvlv

conda-test

dispy

Distributed and Parallel Computing Framework with / for Python

geomeTRIC

Geometry optimization code that includes the TRIC coordinate system

libintx

MCfun

Multi-collinear functional

mpi4pyscf

MPI parallelization for PySCF

mpmath

Python library for arbitrary-precision floating-point arithmetic

numpy

The fundamental package for scientific computing with Python.

potato

pyscf-deps

pyscf-doc

pyscf-doc

pyscf-forge

pyscf-forge is a collection of extensions for pyscf

pyscf-test

qiskit-nature-pyscf

Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/

rq

Simple job queues for Python

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

scipy

SciPy library main repository

sgX

simple-dftd3

reimplementation of the DFT-D3 program