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Published 20 hours ago • verified publisher icon shirtsgroup

pymbar 4 update

Open cwalker7 opened this issue 2 years ago • 0 comments

Description

Updates mbar functionality to work with pymbar version 4.0. A number of changes were made according to this guide: https://pymbar.readthedocs.io/en/master/moving_from_pymbar3.html

MBAR solvers are now more reliable than version 3 - in all cases, I set the algorithm to 'robust' with maximum iterations of 1E6.

TODOS

  • [ ] Some new segfaults popping up with process_replica_exchange tests. Figure out if this is related to changes in the timeseries module

Status

  • [ ] Ready to go

cwalker7 avatar Dec 15 '22 15:12 cwalker7