Vasp Python Packages

vasprun-xml

quick analysis of vasp calculation

atomate2

atomate2 is a library of computational materials science workflows

sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

vise

VASP Integrated Supporting Environment

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

pyprocar

A Python library for electronic structure pre/post-processing.

pyiron-atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

gemdat

Python toolkit for molecular dynamics analysis

easyunfold

Collection of code for band unfolding

aiida-vasp

A plugin to AiiDA for running simulations with VASP

ipyvasp

See latest documentation below:

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

vpmdk

Run machine-learning potentials using VASP style inputs.

dfttopif

Tools for converting from DFT codes into PIF objects

ifermi

Fermi surface generation, analysis and visualisation.

vaspy

Manipulating VASP files with Python.

dftfit

Ab-Initio Molecular Dynamics Potential Development

aces

A python framework for computational physics numerical experiments.

tools4vasp

Python tools for VASP

mkits

multi-DFT codes assistant program.

vaspgibbs

A simple way to calculate Gibbs free energy from Vasp calculations