Ab Initio Python Packages

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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.

easyunfold

Band structure unfolding made easy!

block2

Efficient parallel quantum chemistry DMRG in MPO formalism

aiida-vasp

A plugin to AiiDA for running simulations with VASP

aiida-kkr

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

aiida-fleur

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

block2-mpi

Efficient parallel quantum chemistry DMRG in MPO formalism

pyiron

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

phonon-gas-model

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

yascheduler

Yet another computing scheduler and cloud orchestration engine

renormalizer

Quantum dynamics package based on tensor network states

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

A fast parser of XML files output by VASP DFT code written in Cython.

tilde

Materials informatics framework for ab initio data repositories