Vasp Python Packages

vasprun-xml

quick analysis of vasp calculation

vise

VASP Integrated Supporting Environment

pydefect

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

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.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

atomate2

atomate2 is a library of computational materials science workflows

easyunfold

Band structure unfolding made easy!

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.

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

pyprocar

A Python library for electronic structure pre/post-processing

yaiv

Python toolkit for analyzing and visualizing first-principles condensed-matter calculations. It reads outputs from Quantum ESPRESSO, VASP, and related tools to explore structures, electronic bands, phonons, and convergence data (especially in Jupyter notebooks).

cristma

CrIStMa — Crystallographic Infrastructure for Structures and Materials. Beta · Python 3.11+ · NumPy-only scientific library.

aces

A wrapper for many computational codes of thermal conductivity

gemdat

Python toolkit for molecular dynamics analysis

ipyvasp

See latest documentation below:

aiida-vasp

A plugin to AiiDA for running simulations with VASP

pyiron

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

ifermi

Fermi surface generation, analysis and visualisation.

dftfit

Interatomic potential creating using DFT training data.

vaspy

Manipulating VASP files with Python.

vpmdk

Run machine-learning potentials using VASP style inputs.

solphin

Python package to automate and assist calculating Figures of Merit for Photovoltaic materials.

dfttk

DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.