mbar failes with pymbar>3.0.3 #122
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There seem to be a breaking change in pymbar because the calculation fails with the newest version and the following error:
``` python
Traceback (most recent call last):
File "/home/yg38ymab/.local/bin/alchemical_analysis", line 10, in <module>
sys.exit(main())
File "/home/yg38ymab/.local/lib/python2.7/site-packages/alchemical_analysis/alchemical_analysis.py", line 1269, in main
Deltaf_ij, dDeltaf_ij = estimatewithMBAR(u_kln, N_k, P.relative_tolerance, regular_estimate=True)
File "/home/yg38ymab/.local/lib/python2.7/site-packages/alchemical_analysis/alchemical_analysis.py", line 334, in estimatewithMBAR
O = MBAR.computeOverlap()[2]
KeyError: 2
```
I pinned it down to version 3.0.3 is working, but 3.0.4 is not.
|
Check the pymbar documentation github website. 3.0.5 should return the default to the old way of returning data - as tuples, instead of dictionaries. alchemlyb will be replacing alchemical analysis in the neaer future. |
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There seem to be a breaking change in pymbar because the calculation fails with the newest version and the following error:
I pinned it down to version 3.0.3 is working, but 3.0.4 is not.