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Added simple rounding error solution

Open pbuslaev opened this issue 1 year ago • 2 comments

Description

This is a proposed solution for #1166 on the GROMACS writer side.

If this approach is approved I can add tests/parameters

Checklist

  • [ ] Add tests
  • [ ] Lint
  • [ ] Update docstrings

pbuslaev avatar Feb 12 '25 13:02 pbuslaev

Codecov Report

:x: Patch coverage is 35.29412% with 11 lines in your changes missing coverage. Please review. :white_check_mark: Project coverage is 93.22%. Comparing base (6426579) to head (dd48e2e). :warning: Report is 198 commits behind head on main.

Files with missing lines Patch % Lines
...enff/interchange/interop/gromacs/export/_export.py 31.25% 11 Missing :warning:
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1167      +/-   ##
==========================================
- Coverage   93.38%   93.22%   -0.17%     
==========================================
  Files          70       70              
  Lines        6036     6050      +14     
==========================================
+ Hits         5637     5640       +3     
- Misses        399      410      +11     

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codecov[bot] avatar Mar 05 '25 15:03 codecov[bot]

@pbuslaev what do you think about trying to fix this problem earlier by "fixing" charges during Interchange.from_openmm?

mattwthompson avatar Apr 08 '25 16:04 mattwthompson