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polyluxus / runxtb.bash

wrapper for the extended tight-binding semi-empirical program package xtb
GNU General Public License v3.0
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uncaught error: line 979: sbatch: command not found #29

Closed polyluxus closed 6 months ago

polyluxus commented 8 months ago

I have no q installed, so this should just check for the exe and fail with a REAL error

Call

runxtb -S -C crest -- -tautomerize

Fixme:

INFO   : Configuration file '/home/martin/local/xtb/runxtb.bash-0.4.0/.runxtbrc' applied.
INFO   : This is not the original xtb program!
INFO   : This is only a wrapper to set paths and variables.
INFO   : Remote mode selected, creating job script instead.
INFO   : This is still a work in progress.
WARNING: No project selected.
/home/martin/bin/runxtb: line 979: sbatch: command not found
WARNING: Submission went wrong.
WARNING: Probable cause: 
INFO   : Runxtb (0.4.0, 2020-04-09) wrapper script completed.