optimize_qc_engine does not allow to limit output

[zuranski]

Hello,

I found that it's not possible (or I didn't find the way) to curb the output of the optimize_qc_engine function. The output can be quite enormous when using 'geometric', or 'berny' and it slows down the execution substantially. I'd be great if the level of output could be managed from morfeus level.

Best,
Andrzej

[kjelljorner]

Can you supply some code which I can use to reproduce? What output is it, from xtb or from pyberny/geometric? It seems to be non-trivial to silence the output from xtb.

[zuranski]

I found that my issue is related with using GFN-NN force-field and there is already an issue related to that on xtb grimme-lab/xtb#252

[kjelljorner]

Yes, problem seems to be with GFN-FF and upstream in xtb-python. It will be fixed at some point in the future: grimme-lab/xtb-python#31 (comment)

[kjelljorner]

I found this package that might solve the problem in the meantime: https://github.com/minrk/wurlitzer