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

Upstream GROMACS atom type merging #973

Merged
merged 3 commits into from
Apr 23, 2024
Merged

Upstream GROMACS atom type merging #973

merged 3 commits into from
Apr 23, 2024

Conversation

mattwthompson
Copy link
Member

@mattwthompson mattwthompson commented Apr 23, 2024

Description

This is #962

Checklist

  • Add tests
    • Test in general that merging atom types doesn't seem to affect energies
    • Test that non-bonded parameters topology files written with molecules with common moieties look similar to ParmEd, including one with water
  • Lint
  • Update docstrings
    • Not a part of the public API, so not documented

Copy link

codecov bot commented Apr 23, 2024

Codecov Report

Merging #973 (c8b3bfb) into main (0afa0b3) will increase coverage by 0.05%.
The diff coverage is 100.00%.

Additional details and impacted files

@mattwthompson mattwthompson force-pushed the gmx-merge-atomtypes branch 2 times, most recently from 4cb6b79 to 3902d19 Compare April 23, 2024 19:27
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.

1 participant