mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

https://foyer.mosdef.org

MIT License

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Update how xml_writer derive scaling factors #518

Closed daico007 closed 1 year ago

daico007 commented 1 year ago

PR Summary:

Currently in the xml_writer is indirectly inferring the LJ-14 scaling and QQ-14 scaling from the structure.adjusts. However, since now we populate and store the combining rule in structure.defaults (if that structure is typed and parameterized with foyer), it makes more sense refer that directly from there.

PR Checklist

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

codecov[bot] commented 1 year ago

Codecov Report

Merging #518 (31a4edd) into main (24c61b9) will decrease coverage by 0.88%. The diff coverage is 100.00%.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #518 +/- ## ========================================== - Coverage 70.11% 69.23% -0.89% ========================================== Files 16 16 Lines 1673 1677 +4 ========================================== - Hits 1173 1161 -12 - Misses 500 516 +16 ```