openmmtools
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MultistateSampler - make iteration logging info level instead of debug?
Discussing things with @mikemhenry today, it would be quite useful if we could get a general sense of run progression for MultistateSampler derived classes without getting all the debug information that usually comes along with it.
I am specifically referring to the following two logging events:
https://github.com/choderalab/openmmtools/blob/main/openmmtools/multistate/multistatesampler.py#L683
https://github.com/choderalab/openmmtools/blob/main/openmmtools/multistate/multistatesampler.py#L770
Alternatively something like an optional progress bar (tqdm? extra verbose argument for run
?) would be really useful (and possibly less noisy than dealing with logger outputs).
This sounds like something we definitely should improve. Thanks for the feedback! I don't know if @mikemhenry is already working on this, but I'm happy to give this a try, probably some day next week if it isn't that urgent.