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A collection of shell scripts and small python programms to help with the KKRnano program.
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Computational model to study tissue growth - focusing on the homeostatic pressure - with the least amount of complexity possible.
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Release version of a Java based GUI for case creation and SolutionMonitor for containmentFoam
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Repository holding the test files from releases of Fleur
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Docker Images for building GR on various platforms.
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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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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.
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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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Python script that reads a metadata text file, creates a SampleDB entry, and uploads files if desired.
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Docker Images for building GR on various platforms.
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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 -
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