Dft Python Packages

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

jarvis-tools

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

torch-dct

DCT (discrete cosine transform) functions for pytorch

atomate2

atomate2 is a library of computational materials science workflows

tb2j

a python package for computing magnetic interaction parameters

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.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

pyiron-atomistics

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

pyprocar

A Python library for electronic structure pre/post-processing

pivotpy

Python Processing Tool for Vasp Ipnut/Output

ipyvasp

See latest documentation below:

aarontools

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

pyiron

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

easyunfold

Band structure unfolding made easy!

aiida-vibroscopy

AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.

pyiron-contrib

User developments to extend and modify core pyiron functionality

numgrid

Numerical integration grid for molecules.

dbstep

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

siestastepper

SIESTAstepper runs SIESTA step by step, designed for constrained calculations.

dftfit

Interatomic potential creating using DFT training data.

dfttopif

Library for parsing Density Functional Theory calculations

fplore

FPLO run evaluation

sdft

Single file forward and inverse Sliding DFT in C, C++ and Python