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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

Master thesis "Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method". 2021.

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.

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

Docker Images for building GR on various platforms.

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

PGI-13 Website Theme

Poster for Psi-k 2022 conference

HDS-LEE discussion group on MLOps, September 2022.

Project outline for HDS-LEE monitoring process, October 2022.

a collaborative formulary for generalised hypergeometric functions