Post-processing toolkit for electronic structure calculations
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Updated
Aug 5, 2024 - Python
Post-processing toolkit for electronic structure calculations
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Tools for simplifying daily work with the AiiDA workflow engine
AiiDA data plugin for pandas DataFrame objects
AiiDA plugin for the spirit code
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