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Incompatibility with pymbar 3.0.4 #119
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Thanks. We have no plans to make further updates to this package and suggest using As per our main README.md:
In the meantime, Alchemical Analysis is still available but deprecated and we discourage its use. Please use alchemlyb instead. We may occasionally perform minor/critical maintenance here, but intend to cease maintaining this package over time. |
I understand, thanks for the reply. |
Hi, just as a disclaimer, I'm not at all familiar with this tool, so maybe there's a very trivial solution to this issue. I came across it while reviewing code for a colleague.
I am working in a conda environment and running this command:
It fails with
It seems the cause of the error is the newest (3.0.4) version of pymbar. When I run
conda install pymbar==3.0.3
and then retry the command above it completes successfully.ping @tsenapathi
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