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

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.

aarontools

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

easyunfold

Collection of code for band unfolding

aiida-vibroscopy

AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.

ipyvasp

See latest documentation below:

pivotpy

Python Processing Tool for Vasp Ipnut/Output

siestastepper

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

pyiron

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

dbstep

DFT Based Steric Parameters

dfttopif

Tools for converting from DFT codes into PIF objects

numgrid

Numerical integration grid for molecules.

aiida-hubbard

AiiDA plugin for the first-principles calculation of Hubbard parameters.

pyiron-contrib

User developments to extend and modify core pyiron functionality

fplore

:open_file_folder: A library for evaluating data generated by FPLO runs :mortar_board:

dftfit

Ab-Initio Molecular Dynamics Potential Development