Fix wrong gradient state in ChemShell LZ#217
Merged
JanosJiri merged 1 commit intoPHOTOX:masterfrom Oct 9, 2025
Merged
Conversation
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #217 +/- ##
=======================================
Coverage 84.06% 84.06%
=======================================
Files 47 47
Lines 6602 6602
Branches 764 764
=======================================
Hits 5550 5550
Misses 853 853
Partials 199 199
Flags with carried forward coverage won't be shown. Click here to find out more. 🚀 New features to boost your workflow:
|
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Sorry. I found that the LZ code in ChemShell was using gradients from the initial state instead of the current one. This fixes it.