Ab Initio Python Packages

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

easyunfold

Band structure unfolding made easy!

block2

Efficient parallel quantum chemistry DMRG in MPO formalism

block2-mpi

Efficient parallel quantum chemistry DMRG in MPO formalism

aiida-kkr

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

aiida-vasp

A plugin to AiiDA for running simulations with VASP

pyiron

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

aiida-fleur

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

renormalizer

Quantum dynamics package based on tensor network states

yascheduler

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

cij

Semiemperical quasiharmonic thermal elasticity

t4me

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

quantum-esperanto

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

tilde

Materials informatics framework for ab initio data repositories

phonon-gas-model

Calculate thermodynamic properties of matter using phonon gas model (PGM)