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update to use pymbar >= 4.0 #246

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orbeckst opened this issue Jun 17, 2023 · 1 comment · Fixed by #250
Closed
3 tasks done

update to use pymbar >= 4.0 #246

orbeckst opened this issue Jun 17, 2023 · 1 comment · Fixed by #250
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@orbeckst
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orbeckst commented Jun 17, 2023

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)
@orbeckst orbeckst added the bug label Jun 17, 2023
@orbeckst orbeckst changed the title update to use mbar >= 4.0 update to use pymbar >= 4.0 Jun 17, 2023
@orbeckst
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@VOD555 could you fix this?

Then we can also increase the alchemlyb requirement to >= 2 (setup.py and other installation files).

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