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

Fixes in LAMMPS export #238

Merged
merged 3 commits into from
Jun 30, 2021
Merged

Fixes in LAMMPS export #238

merged 3 commits into from
Jun 30, 2021

Conversation

mattwthompson
Copy link
Member

Description

An attempt at fixing #187. It's necessarily hacky, since LAMMPS does not clearly allow for periodic impropers.

I should probably go back and look at how off the non-bonded energies are; they won't be exact until #159 is resolved, but in principle should be decent.

Checklist

  • Add tests
  • Lint
  • Update docstrings

@lgtm-com
Copy link

lgtm-com bot commented Jun 23, 2021

This pull request introduces 2 alerts when merging c7a564e into 52fcba2 - view on LGTM.com

new alerts:

  • 1 for Redundant comparison
  • 1 for Unreachable code

@codecov
Copy link

codecov bot commented Jun 23, 2021

Codecov Report

Merging #238 (f240eeb) into master (aaafc93) will decrease coverage by 0.56%.
The diff coverage is 70.00%.

@mattwthompson mattwthompson merged commit d5a3da9 into master Jun 30, 2021
@mattwthompson mattwthompson deleted the lammps-impropers branch July 26, 2021 16:33
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