choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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New package structure #522

Open jchodera opened 5 years ago

jchodera commented 5 years ago

I'd like to refactor and reorganize the package structure to be more sensible. This doesn't need to be done immediately, but the sooner the better.

Here's what I propose:

hannahbrucemacdonald commented 5 years ago

A lot of this has been addressed, but we can revisit the status of this in our meetings next week