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choderalab / pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)
http://pymbar.readthedocs.io
MIT License
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Assorted maintenance updates #517

Open mattwthompson opened 1 year ago

mattwthompson commented 1 year ago

Here are a handful of things I noticed while working on #516 but aren't directly related to adding new features. I hope the commit messages are explanatory enough, but I'm happy to provide more detail as needed.

codecov[bot] commented 1 year ago

Codecov Report

Merging #517 (e3fb431) into master (e5b7f12) will decrease coverage by 0.08%. The diff coverage is n/a.

Additional details and impacted files
Lnaden commented 8 months ago

I wound up implementing some of this as part of #526, but I want to keep this open to pull some other ideas when I can cycle back to this. Thanks for proposing these ideas!