GitLab

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

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

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

Repository holding the test files from releases of Fleur

Docker Images for building GR on various platforms.

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.

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

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.

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