Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Don't consider atoms in a ring as distinct groups for symmetry #752

Merged
merged 1 commit into from
Jul 2, 2024

Conversation

alongd
Copy link
Member

@alongd alongd commented Jun 30, 2024

When generating conformers and looking for torsion symmetry, avoid considering atoms that are in the same ring.

Copy link

codecov bot commented Jun 30, 2024

Codecov Report

Attention: Patch coverage is 83.33333% with 2 lines in your changes missing coverage. Please review.

Project coverage is 73.67%. Comparing base (c043eed) to head (1c4713d).

Files Patch % Lines
arc/species/conformers.py 83.33% 1 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #752      +/-   ##
==========================================
+ Coverage   73.66%   73.67%   +0.01%     
==========================================
  Files          99       99              
  Lines       27406    27418      +12     
  Branches     5765     5771       +6     
==========================================
+ Hits        20188    20200      +12     
  Misses       5769     5769              
  Partials     1449     1449              
Flag Coverage Δ
unittests 73.67% <83.33%> (+0.01%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

Copy link
Member

@JintaoWu98 JintaoWu98 left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM!

@alongd alongd merged commit 298fe33 into main Jul 2, 2024
7 checks passed
@alongd alongd deleted the ch3_symm_tor branch July 2, 2024 19:31
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants