Density Functional Theory Python Packages

sisl

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

abipy

Open-source library for analyzing the results produced by ABINIT

pyfock

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

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).

aarontools

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

feos

FeOs - A Framework for Equations of State and Classical Density Functional Theory

masci-tools

Post-processing toolkit for electronic structure calculations

zinq

Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity and simplicity.

mdkits

kits for cp2k and abinit

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

pydftlj

An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

skala

Skala exchange-correlation functional

microsoft-skala

Skala exchange-correlation functional

grogupy

Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.

asedftk

ASE-compatible calculator for DFTK

pydft

Python-based localized-orbital Density Functional Theory code for educational purposes.

dfttoolbox

A toolbox for quickly build inputs and analyze results of DFT codes

dfttk

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

castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

atomec

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

mdtool

kits for cp2k and abinit