search

alchemistry / alchemlyb

the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
189 stars 49 forks source link

Deprecation of AutoMBAR #284

Closed xiki-tempula closed 1 year ago

xiki-tempula commented 1 year ago

for pymbar 4, MBAR(method='robust') will give the same iterative solver as the current autombar, so autombar should be Deprecate in alchemlyb2 where we introduce pymbar 4.

orbeckst commented 1 year ago

ok, we'll add it to 1.0.1 #279

orbeckst commented 1 year ago

Actually, let's just remove AutoMBAR from alchemlyb 2.0.

We keep in 1.x but it's not needed for 2.0.