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QChASM
aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

3K 58 9
massgh
ipyvasp

See latest documentation below:

3K 2 0
cyllab
ccinput

Computational Chemistry Input Generator

1K 51 8
manassharma07
pyfock

A simplistic and efficient pure-python quantum chemistry library from Phys Whiz.

1K 60 8
HTY-DBY
orcacal

使用 python 调用 ORCA 进行理论化学的计算,并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

860 12 1
doyle-lab-ucla
auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

787 126 24
zjwang11
vasp2kp

to obtain parameters of kp model and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 127101 (2023) https://doi.org/10.1088/0256-307X/40/12/127101

562 31 5
rgaveiga
moladspy

Manipulation of molecules adsorbed on a substrate.

114 2 1
rgaveiga
qeijo

Lightweight library to easily launch ab initio calculations with Quantum Espresso.

45 1 0
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