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polyluxus / tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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collating the route section wrecks temperature and pressure #11

Closed polyluxus closed 6 years ago

polyluxus commented 6 years ago

In some scripts the routine collateKeywords parses the route section and reformats the keywords to be keyword(option) only. Unfortunately this is not acceptable to temperature=99 or pressure=2 (and maybe others). Either implement exceptions or loosen how keywords are manipulated.