Dft Python Packages

pymatgen-core

Pymatgen Core

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

atomate2

atomate2 is a library of computational materials science workflows

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

easyunfold

Band structure unfolding made easy!

tb2j

a python package for computing magnetic interaction parameters

quacc

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

sisl

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

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

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.

dbstep

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

ipyvasp

See latest documentation below:

aiida-hubbard

Self-consistent onsite and intersite Hubbard parameters from first-principles

pivotpy

Python Processing Tool for Vasp Ipnut/Output

numgrid

Numerical integration grid for molecules.

pyiron

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

pydftlj

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

aiida-vibroscopy

Automated all-functionals infrared and Raman spectra, and phonons.

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: