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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

pymbar 4 compatibility #1294

Open j-wags opened 1 year ago

j-wags commented 1 year ago

I saw that there was a patch made in July to pin to pymbar 3 (https://github.com/choderalab/yank/pull/1285) - Are there plans to also support pymbar 4?

mrshirts commented 1 year ago

Hopefully eventually! Is any help needed? THere's a guide to transitioning here: https://pymbar.readthedocs.io/en/master/moving_from_pymbar3.html