Explore projects
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Teresa Weßels / empyre
GNU General Public License v3.0 onlyElectron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/
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Alexander Clausen / wsgidav
MIT LicenseUpdated -
containmentFOAM / containmentFOAM_OF6
GNU General Public License v3.0 onlyRelease 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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Workthrough of aiida-kkr tutorials at https://aiida-kkr.readthedocs.io
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Code for generation & analysis of an AiiDA database of single impurity embeddings into elemental crystals
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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 approachUpdated -
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Henning Janssen / fleur
MIT LicenseUpdated -
Matthias Redies / uBench
MIT LicenseUpdated -
Python script that reads a metadata text file, creates a SampleDB entry, and uploads files if desired.
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Master thesis "Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method". 2021.
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Nicolas Essing / Fortranlib
MIT LicenseA 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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Johannes Wasmer / aiida-kkr-ml
MIT Licenseaiida-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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Dmitrii Nabok / fleur-qsgw
MIT LicenseUpdated