Improve the error handling in the backward and forward convergence #358
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…mlyb into feat_fastMBAR
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ 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 ☔ View full report in Codecov by Sentry. |
|
@xiki-tempula you'll have to manually resolve these conflicts |
orbeckst
requested changes
May 17, 2024
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
orbeckst
approved these changes
May 21, 2024
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.