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RECETOX / galaxytools

Set of Galaxy tool wrappers developed at RECETOX
MIT License
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QCxMS: GFN1-xTB is never selected as method #511

Closed hechth closed 2 months ago

hechth commented 3 months ago

We have to verify by running locally how the GFN1-xTB method is selected as this is never the case in the galaxy tool. So far, we have tried xtb and xtb1 as keywords but none of them triggers the correct method.

This has to be checked first locally, then identified which tag needs to be supplied and then the galaxy wrapper updated with this new tag and a accompanying test to avoid this happening again.

wverastegui commented 3 months ago

@hechth , @zargham-ahmad . The labels "xtb" for (GFN1-xTB) and "xtb2" for (GFN2-xTB) work as expected when locally run. The incorrect behavior must be on the Galaxy wrapper side.

zargham-ahmad commented 3 months ago

@wverastegui did you check if there was a difference in the files generated by the local run and the files generated by Galaxy wrapper?

wverastegui commented 3 months ago

I haven't observed any differences so far.

zargham-ahmad commented 3 months ago

the issue was with the leading spaces in the qcxms.in file.