polyluxus / runxtb.bash

wrapper for the extended tight-binding semi-empirical program package xtb
GNU General Public License v3.0
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Previous hotfixed module unload can be removed #38

Open O2-AC opened 3 months ago

O2-AC commented 3 months ago

Currently, it is assumed that either module purge is an available command (relying on user during configuration) or that the module system does no funky per default loading of modules which conflict with the user's choice. Thus, we can also remove the following: https://github.com/polyluxus/runxtb.bash/blob/bb6995ae12ec1d6af4a566f32515eb95a7b0fa00/runxtb.sh#L640-L643