Dft Calculations Python Packages

ipyvasp

See latest documentation below:

aarontools

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

ccinput

Computational Chemistry Input Generator

auto-qchem

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

pyfock

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

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

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

moladspy

Manipulation of molecules adsorbed on a substrate.

qeijo

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