Fix `_SimpleMolecule` atom names in roundtrip

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

http://openforcefield.org

MIT License

319 stars 93 forks source link

Fix `_SimpleMolecule` atom names in roundtrip #1928

Closed mattwthompson closed 3 months ago

mattwthompson commented 3 months ago

Resolves #1927

[x] Tag issue being addressed
[x] Add tests
[ ] Update docstrings/documentation, if applicable
[x] Lint codebase
[ ] Update changelog

codecov[bot] commented 3 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 93.76%. Comparing base (6a1c6a2) to head (e59b877). Report is 21 commits behind head on main.

Additional details and impacted files