galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
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added -maxwarn option to grompp command of gmx solvate #134

Closed thepineapplepirate closed 2 years ago

thepineapplepirate commented 2 years ago

this will allow users to override non-fatal warnings when solvating any given system.

thepineapplepirate commented 2 years ago

this submission includes the addition of -maxwarn to the tool, as well as bumping up version of galaxy from 0 to 1

thepineapplepirate commented 2 years ago

yes sir, this one is ready :)

simonbray commented 2 years ago

thanks!