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ONETEP Convergence Automation Utility
License: MIT License
This project forked from bml1g12/onetepconv
ONETEP Convergence Automation Utility
License: MIT License
ONETEPConv Convergence Automation Tool -------------------------------------- This set of bash scripts facilitates quick generation of .dat files over a range of (Cutoff Energies|NGWF Radius|NGWF Quantity), and collates the results into a .csv file. ______________________________________ Please see ./docs/ for a .PDF Manual Installation: No installation is required. Usage: ./conv_generate.sh #to generate .dat files ./extract_to_csv.sh #to collate date from calculations that have been performed Feedback: It is hoped that this set of scripts will help people begin running calculations with ONETEP in less time, and may help provide a starting point for future scripts of your own invention. Feel free to provide any comments, improvements or suggestions.
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