Vasp Python Packages

vasprun-xml

quick analysis of vasp calculation

atomate2

atomate2 is a library of computational materials science workflows

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

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.

sisl

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

pyiron-atomistics

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

easyunfold

Band structure unfolding made easy!

pyprocar

A Python library for electronic structure pre/post-processing

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

ipyvasp

See latest documentation below:

aiida-vasp

A plugin to AiiDA for running simulations with VASP

gemdat

Python toolkit for molecular dynamics analysis

ifermi

Fermi surface generation, analysis and visualisation.

dfttopif

Library for parsing Density Functional Theory calculations

pyiron

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

dftfit

Ab-Initio Molecular Dynamics Potential Development

aces

A wrapper for many computational codes of thermal conductivity

tools4vasp

Python tools for VASP

mkits

my initial post processing tools for DFT calculations

vaspy

Manipulating VASP files with Python.

vpmdk

Run machine-learning potentials using VASP style inputs.

ramannoodle

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..