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

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

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

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

Nodes to be shared in IAS-1

Version of candi to build deal.ii on JURECA

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

Tool for synching config files between several hosts. It manages differences between systems with Git branches.

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.

Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-9. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.

Repository containing utilities for creating documentations.

Repository containing utilities for creating documentations.

Repository containing utilities for creating documentations.

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/

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

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

Convert Fortran modules to C-headers. Taken over from https://github.com/sharifmarat/fortran_to_c_headers