This git repository contains the source of the FLEUR-webpage.
Docker Images for building GR on various platforms.
Python script that reads a metadata text file, creates a SampleDB entry, and uploads files if desired.
aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method
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.
Nodes to be shared in IAS-1
Working of kkr_combine_imps_wc , CPA calculation and ML that includes:
Tool for synching config files between several hosts. It manages differences between systems with Git branches.
Repository holding the test files from releases of Fleur
Electron transport calculation code based on the real-space finite-difference formalism within the framework of the density functional theory
Computational model to study tissue growth - focusing on the homeostatic pressure - with the least amount of complexity possible.
Doctoral thesis (dissertation) of J. Wasmer's PhD project "Development of a surrogate machine learning model for the acceleration of first-principles calculations". Monograph.