Dft Calculations Python Packages

aarontools

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

3K 59 9

ccinput

Computational Chemistry Input Generator

2K 50 9

ipyvasp

See latest documentation below:

2K 2 0

auto-qchem

926 125 24

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

659 33 5

pyfock

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

627 60 8

orcacal

test

542 12 1

moladspy

Manipulation of molecules adsorbed on a substrate.

136 2 1

qeijo

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

48 1 0