Add post-processing (e.g. renaming of molden.input)

polyluxus / runxtb.bash

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

GNU General Public License v3.0

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Add post-processing (e.g. renaming of molden.input) #11

Closed polyluxus closed 5 years ago

polyluxus commented 6 years ago

If a molden input molden.input has been written, use the name of the job and rename the file <jobname>.molden.
This should make post processing with ChemCraft easier.

Additional thoughts might be to invoke openbabel to transform an input file (e.g. gjf) to xyz.

polyluxus commented 5 years ago

submission: https://github.com/polyluxus/runxtb.bash/blob/41f960db323ccdb333dde95944f6c262d3b205ed/runxtb.sh#L517

interactive: https://github.com/polyluxus/runxtb.bash/blob/41f960db323ccdb333dde95944f6c262d3b205ed/runxtb.sh#L835