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Achievement: Arctic Code Vault ContributorAchievement: Pull Shark
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pyscf / mpi4pyscf

MPI parallelization for PySCF

Python 32 17 Updated Jun 1, 2024

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

Cuda 111 19 Updated Aug 15, 2024

zhendongli2008 / Lecture-Notes-On-Quantum-Chemistry

Quantum Chemistry Course @ BNU2021

20 Updated Sep 22, 2022

classner / pymp

Easy, OpenMP style multiprocessing for Python on Unix.

Python 277 28 Updated Nov 19, 2023

pyscf / pyscf

Python module for quantum chemistry

Python 1,188 562 Updated Aug 15, 2024

sunqm / libcint

general GTO integrals for quantum chemistry

C 199 74 Updated Aug 7, 2024