openff-interchange
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Added simple rounding error solution
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
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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@pbuslaev what do you think about trying to fix this problem earlier by "fixing" charges during Interchange.from_openmm?