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Vasp Python Packages

Python packages with the GitHub topic vasp. Sorted by relevance, with stars and monthly downloads.
qzhu2017
vasprun-xml

quick analysis of vasp calculation

1.2M 38 16
materialsproject
atomate2

atomate2 is a library of computational materials science workflows

49K 307 145
zerothi
sisl

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

11K 224 65
SMTG-Bham
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.

10K 253 46
kumagai-group
pydefect

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

10K 66 27
kumagai-group
vise

VASP Integrated Supporting Environment

10K 27 14
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 25
romerogroup
pyprocar

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

7K 211 83
pyiron
pyiron-atomistics

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

5K 52 18
abelcarreras
dynaphopy

Phonon anharmonicity analysis from molecular dynamics

4K 140 57
GEMDAT-repos
gemdat

Python toolkit for molecular dynamics analysis

2K 35 6
SMTG-Bham
easyunfold

Collection of code for band unfolding

2K 65 15
aiida-vasp
aiida-vasp

A plugin to AiiDA for running simulations with VASP

2K 63 54
massgh
ipyvasp

See latest documentation below:

2K 2 0
pyiron
pyiron

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

1K 452 55
klxuyfk
vpmdk

Run machine-learning potentials using VASP style inputs.

1K 5 0
CitrineInformatics
dfttopif

Tools for converting from DFT codes into PIF objects

1K 4 10
fermisurfaces
ifermi

Fermi surface generation, analysis and visualisation.

1K 102 38
PytLab
vaspy

Manipulating VASP files with Python.

1K 298 96
costrouc
dftfit

Ab-Initio Molecular Dynamics Potential Development

828 28 9
vanceeasleaf
aces

A python framework for computational physics numerical experiments.

713 27 9
Tonner-Zech-Group
tools4vasp

Python tools for VASP

659 8 4
leon-venir
mkits

multi-DFT codes assistant program.

615 6 0
ftherrien
vaspgibbs

A simple way to calculate Gibbs free energy from Vasp calculations

359 61 8
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