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alchemistry / alchemlyb

the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Improve the error handling in the backward and forward convergence #358

Closed xiki-tempula closed 2 months ago

xiki-tempula commented 2 months ago

In the backward and forward convergence, for the initial set of points, which uses for example the first 10% of the date, it could be the cases where due to the fact that there are not many data points, so the overlap is pretty bad, which gives terrible statistical error. This PR is build on https://github.com/alchemistry/alchemlyb/pull/357. The PR allow the user to specify a error tolerance. If the statistical error is too bad, use the bootstrap error instead https://github.com/choderalab/pymbar/issues/519.

codecov[bot] commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 98.83%. Comparing base (46cc83b) to head (4ac7596).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #358 +/- ## ======================================= Coverage 98.83% 98.83% ======================================= Files 28 28 Lines 1890 1895 +5 Branches 409 407 -2 ======================================= + Hits 1868 1873 +5 Misses 2 2 Partials 20 20 ```

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orbeckst commented 2 months ago

@xiki-tempula you'll have to manually resolve these conflicts