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structuregraph-helpers

Helpers for working with pymatgen structure graphs.

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

pymatgen-io-fleur

Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

batoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.