Conversation
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #177 +/- ##
==========================================
+ Coverage 95.64% 95.67% +0.03%
==========================================
Files 18 18
Lines 1263 1273 +10
==========================================
+ Hits 1208 1218 +10
Misses 55 55 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
|
pre-commit.ci autofix |
IAlibay
left a comment
IAlibay
left a comment
There was a problem hiding this comment.
Not 100% sure about the impact, but adding this padding should be ok?
| # if the uncertainty is zero, the MLE solver will fail | ||
| # set all values to a small value if exactly zero | ||
| # see <https://github.com/OpenFreeEnergy/cinnabar/issues/97> for details | ||
| for i in range(N): |
There was a problem hiding this comment.
Should we be warning users that this is happening / we're fixing their data on the fly? In many ways the 1e-6 is likely going to come from cases where only a single repeat was used, so maybe we should warn folks that this isn't a great situation (given that MLE does use the errors).
There was a problem hiding this comment.
We could be warning but how many people listen to warnigs, maybe the alternative would be better, and we should raise an error if we detect this case, causing the user to handle this properly? They could of course just pad the values themselves in that case, but at least they know what is happening.
There was a problem hiding this comment.
Not super sure on this one unfortunately. Would be worth a wider discussion?
cc @hannahbaumann what do you think?
IAlibay
left a comment
IAlibay
left a comment
There was a problem hiding this comment.
Sorry that was more of a lightweight request changes.
2 participants
Description
Fixes #97 by padding calculated errors of exactally zero by some small amount.
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Checklist
newsentry for new features, bug fixes, or other user facing changes.Status
Tips
Since this will create a commit, it is best to make this comment when you are finished with your work.