galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
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Add gmx gyrate #143

Closed thepineapplepirate closed 2 years ago

simonbray commented 2 years ago

Hi Bryan, this looks good to me. I pushed one more commit - let me know if it's ok for you, then I'll go ahead and merge. For the energy tool, we provide the option to produce an output either in XVG or in TSV/tabular format (the latter is a bit more flexible for use with other Galaxy tools), so I added it as a macro so we can use it for this tool as well.

thepineapplepirate commented 2 years ago

This is all good with me! Thanks man!

simonbray commented 2 years ago

Cool, thanks!