Skip to content

update to use pymbar >= 4.0 #246

@orbeckst

Description

@orbeckst

With the new version of pymbar, some names changed. These need to be fixed.

  • fix names
  • bump requirement to pymbar >= 4.0 (same as alchemlyb)
  • alchemlyb >= 2

Example:

 File "/Users/oliver/anaconda3/envs/mdpow310/lib/python3.10/site-packages/mdpow/fep.py", line 157, in <module>
    from pymbar.timeseries import (statisticalInefficiency,
ImportError: cannot import name 'statisticalInefficiency' from 'pymbar.timeseries' (/Users/oliver/anaconda3/envs/mdpow310/lib/python3.10/site-packages/pymbar/timeseries.py)

Metadata

Metadata

Assignees

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions