GitLab

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

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

A collection of some useful Fortran modules on general purposes. Implementation of some common datastructures and algorithms, tools for common tasks, that kind of stuff.

SPEX documentation

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

Repository containing utilities for creating documentations.

Docker Images for building GR on various platforms.

Docker Images for building GR on various platforms.

Docker Images for building GR on various platforms.

Nodes to be shared in IAS-1

UNIFIT is a highly flexible program for fitting theories to experimental data.

Python script that reads a metadata text file, creates a SampleDB entry, and uploads files if desired.

Docker Images for building GR on various platforms.

Some utilities that simplify my daily work within aiida and aiida-kkr.