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A collection of shell scripts and small python programms to help with the KKRnano program.
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aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method
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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 -
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.
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Docker Images for building GR on various platforms.
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Docker Images for building GR on various platforms.
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Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method.
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Docker Images for building GR on various platforms.
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Release version of a Java based GUI for case creation and SolutionMonitor for containmentFoam
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SPEX documentation
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Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/