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Dft Python Packages

Python packages with the GitHub topic dft. Sorted by relevance, with stars and monthly downloads.
Quantum-Accelerators
quacc

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

1.1M 258 73
atomgptlab
jarvis-tools

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

145K 10 0
zh217
torch-dct

DCT (discrete cosine transform) functions for pytorch

63K 642 75
materialsproject
atomate2

atomate2 is a library of computational materials science workflows

47K 307 145
mailhexu
tb2j

a python package for computing magnetic interaction parameters

15K 97 37
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
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
QChASM
aarontools

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

3K 59 9
SMTG-Bham
easyunfold

Collection of code for band unfolding

2K 65 15
bastonero
aiida-vibroscopy

AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.

2K 8 3
massgh
ipyvasp

See latest documentation below:

2K 2 0
massgh
pivotpy

Python Processing Tool for Vasp Ipnut/Output

1K 13 6
eftalgezer
siestastepper

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

1K 0 0
pyiron
pyiron

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

1K 452 55
bobbypaton
dbstep

DFT Based Steric Parameters

1K 59 11
CitrineInformatics
dfttopif

Tools for converting from DFT codes into PIF objects

1K 4 10
dftlibs
numgrid

Numerical integration grid for molecules.

1K 50 14
aiidateam
aiida-hubbard

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

879 9 2
pyiron
pyiron-contrib

User developments to extend and modify core pyiron functionality

845 7 12
mueslo
fplore

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

834 3 1
costrouc
dftfit

Ab-Initio Molecular Dynamics Potential Development

816 28 9
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