doped
doped: Python toolkit for robust and repeatable charged defect supercell calculations - Published in JOSS (2024)
IFermi
IFermi: A python library for Fermi surface generation and analysis - Published in JOSS (2021)
EDP
EDP: a program for projecting electron densities from VASP onto planes - Published in JOSS (2023)
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
ShakeNBreak
ShakeNBreak: Navigating the defect configurational landscape - Published in JOSS (2022)
sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://github.com/tilde-lab/quantum_esperanto
Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
easyunfold
easyunfold: A Python package for unfolding electronic band structures - Published in JOSS (2024)
https://github.com/abelcarreras/dynaphopy
Phonon anharmonicity analysis from molecular dynamics
https://github.com/aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
lasp2interface
Interface for on-the-fly training of Machine Learning Interaction Potentials
https://github.com/jageo/moleculartoolbox
Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
sqs_substitution_tool
Python tool for random atomic substitution and SQS generation in MOF-like frameworks
https://github.com/singularitti/vaspseudopotentials.jl
Vienna Ab initio Simulation Package (VASP) pseudopotentials format
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
spinwannier
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.
vaspberry
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code