doped
doped: Python toolkit for robust and repeatable charged defect supercell calculations - Published in JOSS (2024)
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
ShakeNBreak
ShakeNBreak: Navigating the defect configurational landscape - Published in JOSS (2022)
qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
yascheduler
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
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)
aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
https://github.com/judftteam/aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://github.com/aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
https://github.com/mineralscloud/quantumespressoexpress.jl
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
fleur
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
mpds-aiida
Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine