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

This git repository contains the source of the FLEUR-webpage.

Nodes to be shared in IAS-1

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

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.

aiida-kkr-ml: 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.

Repository holding the test files from releases of Fleur

Computational model to study tissue growth - focusing on the homeostatic pressure - with the least amount of complexity possible.

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

Doctoral thesis (dissertation) of J. Wasmer's PhD project "Development of a surrogate machine learning model for the acceleration of first-principles calculations". Monograph.

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

Workthrough of aiida-kkr tutorials at https://aiida-kkr.readthedocs.io