Improve the error handling in the backward and forward convergence #358
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…mlyb into feat_fastMBAR
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #358 +/- ##
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Coverage 98.83% 98.83%
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Files 28 28
Lines 1890 1895 +5
Branches 409 407 -2
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+ Hits 1868 1873 +5
Misses 2 2
Partials 20 20 ☔ View full report in Codecov by Sentry. |
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@xiki-tempula you'll have to manually resolve these conflicts |
orbeckst
requested changes
May 17, 2024
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
orbeckst
approved these changes
May 21, 2024
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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 #357.
The PR allow the user to specify a error tolerance. If the statistical error is too bad, use the bootstrap error instead choderalab/pymbar#519.