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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)
The text was updated successfully, but these errors were encountered:
With the new version of pymbar, some names changed. These need to be fixed.
Example:
The text was updated successfully, but these errors were encountered: