Don't gen xyz when checking if a species is monoatomic#785
Merged
Conversation
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #785 +/- ##
==========================================
- Coverage 74.50% 74.49% -0.01%
==========================================
Files 103 103
Lines 28114 28117 +3
Branches 5827 5828 +1
==========================================
+ Hits 20946 20947 +1
- Misses 5678 5679 +1
- Partials 1490 1491 +1
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
to avoid inf. recursions (is_monoatomic → get_xyz → get_cheap_conformer → is_monoatomic), don't generate a cheap xyz when checking if a species is monoatomic
OfirSimhi1612
previously approved these changes
Aug 25, 2025
| cycle_issue = False | ||
| neg_eigenvalues = False | ||
| for j in range(i,len(reverse_lines)): | ||
| for j in range(i, len(reverse_lines)): |
Contributor
There was a problem hiding this comment.
nit: we can use len_reversed_lines
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
To avoid inf. recursions (is_monoatomic → get_xyz → get_cheap_conformer → is_monoatomic), don't generate a cheap xyz when checking if a species is monoatomic