Modtop

[bgruening]

@thepineapplepirate this directory does not contain a .shed.yml file, left?

[thepineapplepirate]

@thepineapplepirate this directory does not contain a .shed.yml file, left?

I do not believe I made one. Let me know if it is needed. Would definitely like to have this in the tool shed for sure

[bgruening]

Yes, we need one, otherwise test will not run and the tools will not be uploaded to the toolshed :)

[thepineapplepirate]

Yes, we need one, otherwise test will not run and the tools will not be uploaded to the toolshed :)

Ok, will write one up :) 👍

[thepineapplepirate]

Should we prefix the tool IDs with gromacs?

i think you're referring to the python scripts and their names starting with 'gmxtras'. the reason we did this is because these are going to be part of a new series of scripts we're writing to help with a number of extra things that could be useful as auxiliary tools in GROMACS, and we're setting up a repo just for the python scripts called 'gmxtras' (see link below), so for consistency we figured it would be best to keep the names the same. let me know if that's cool :).

https://github.com/BlankenbergLab/gmxtras

[bgruening]

I'm talking about: <tool id="modify_topology".... modify_topology is very generic imho.

We are also administrating a Galaxy and those IDs are everywhere, so the more descriptive they are the better.

[thepineapplepirate]

I'm talking about: <tool id="modify_topology".... modify_topology is very generic imho.

We are also administrating a Galaxy and those IDs are everywhere, so the more descriptive they are the better.

Ok, I see. Sorry i was confused. Are you cool with "gromacs_modify_topology" and "gromacs_extract_topology" (or gmx, instead of gromacs). let me know, will make the change and push it back.

[bgruening]

gromacs is ok for me :)

[thepineapplepirate]

gromacs is ok for me :)

sweet! changes made and pushed back.