GPL-3.0 license, guides, and minor improvements

polyluxus / runxtb.bash

wrapper for the extended tight-binding semi-empirical program package xtb

GNU General Public License v3.0

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Closed polyluxus closed 4 years ago

polyluxus commented 4 years ago

Added GPL-3.0 license information
Added guide how to get NMR spectrum automatically
Added example module files
Walltime can be used with a suffix m,h, or d
executable string is used as jobname instead of directory name in lieu of a specified file
minor bugfixes and cleanup