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

Extend ordering of rb torsions written out from parmed structure #1112

Merged
merged 2 commits into from
May 12, 2023

Conversation

CalCraven
Copy link
Contributor

PR Summary:

This PR looks to add more sorting to the lammpswriter, such that the ordering is done similar to the angles and bonds, which are prioritized not by their position in the parmed structure, but by the indexes of their component atom_types.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

@codecov
Copy link

codecov bot commented May 8, 2023

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (2b1f5de) 86.89% compared to head (5c5dd7f) 86.89%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1112   +/-   ##
=======================================
  Coverage   86.89%   86.89%           
=======================================
  Files          61       61           
  Lines        6317     6318    +1     
=======================================
+ Hits         5489     5490    +1     
  Misses        828      828           
Impacted Files Coverage Δ
mbuild/formats/lammpsdata.py 92.96% <100.00%> (+0.01%) ⬆️

☔ View full report in Codecov by Sentry.
📢 Do you have feedback about the report comment? Let us know in this issue.

Copy link
Member

@daico007 daico007 left a comment

Choose a reason for hiding this comment

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

LGTM!

@daico007 daico007 merged commit d1c1f33 into mosdef-hub:main May 12, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants