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PSyclone is a source-to-source Fortran compiler designed to programmatically optimise, parallelise and instrument HPC applications via user-provided transformat…
This is an automatic tool to fit atomistic correlations using the GNUPLOT software. The fitting parameters are used to extract information of the orientational …
This project maintains and develops a Fortran parser called fparser2 written purely in Python which supports Fortran 2003 and some Fortran 2008. A legacy parser…
MCP-server exposing ML models for prediction of kpoints distance / kpoints grid for SCF DFT calculations trained on QE data for 3D crystalline inorganic materia…