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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
177 stars 70 forks source link

Refine output that YANK prints out #480

Open jchodera opened 8 years ago

jchodera commented 8 years ago

YANK currently prints out a ton of output, almost none of which is relevant for most users.

We should figure out what information needs to be printed out and just print that.

Even better would be to just print a progress bar by default, perhaps using the click library.

andrrizzi commented 8 years ago

It will probably be useful for this to define custom logging levels that are in between logging.INFO and logging.DEBUG so that we'll have more control on what to output.

jchodera commented 8 years ago

Maybe instead of logging levels, we could switch in various "chunks" of what to display, like mixing matrices, state energies, timings, etc.?

By default, I think users should probably just get a progress bar and/or an online estimate of the free energies.

andrrizzi commented 8 years ago

I think users should probably just get a progress bar and/or an online estimate of the free energies.

Sounds great. I believe this can be possible through the logging module by defining simple event handlers and formatters. For reporting, I would try to avoid the if...else... structure as much as possible.

Lnaden commented 7 years ago

Post 1.0 issue, Early post 1.0 issue, but post all the same