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choderalab / brokenyank

YANK: GPU-accelerated calculation of ligand binding affinities
GNU Lesser General Public License v3.0
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Use separate MBar? #9

Open kyleabeauchamp opened 11 years ago

kyleabeauchamp commented 11 years ago

If MBar is set up correctly as a python package, it should be possible to have Yank automatically install mbar when installing via pip.

I'm not sure if this is preferable to bundling mbar inside yank, but it could be.

jchodera commented 11 years ago

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.

mrshirts commented 11 years ago

I agree, this sounds like a good idea.

On Sun, May 19, 2013 at 2:03 PM, John Chodera notifications@github.comwrote:

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 .