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Use separate MBar? about brokenyank HOT 2 OPEN

choderalab avatar choderalab commented on June 12, 2024
Use separate MBar?

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Comments (2)

jchodera avatar jchodera commented on June 12, 2024

I like this idea. We are also migrating pymbar to GitHub soon, so we can do that first, add a setup.py, make it pip-installable, and then remove the stand-alone pymbar from YANK.

This should be done prior to a 1.0 release.

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mrshirts avatar mrshirts commented on June 12, 2024

I agree, this sounds like a good idea.

On Sun, May 19, 2013 at 2:03 PM, John Chodera [email protected]:

I like this idea. We are also migrating pymbar to GitHub soon, so we can
do that first, add a setup.py, make it pip-installable, and then remove the
stand-alone pymbar from YANK.

This should be done prior to a 1.0 release.


Reply to this email directly or view it on GitHubhttps://github.com/choderalab/yank/issues/9#issuecomment-18121875
.

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