GitLab

The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport

A collection of shell scripts and small python programms to help with the KKRnano program.

aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method

Working of kkr_combine_imps_wc , CPA calculation and ML that includes:

kkr_combine_imps_wc calculations, data and relevant plots CPA calculations, data and plot ML approach

Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-6. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.

Docker Images for building GR on various platforms.

Docker Images for building GR on various platforms.

Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method.

Docker Images for building GR on various platforms.

Release version of a Java based GUI for case creation and SolutionMonitor for containmentFoam

SPEX documentation

Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/