Disallow SMIRKS-based lookup of virtual site parameters

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

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Disallow SMIRKS-based lookup of virtual site parameters #1861

Closed mattwthompson closed 2 months ago

mattwthompson commented 2 months ago

This was kinda clunky to implement since elements in VirtualSiteHandler._parameters don't know about the handler they're ultimately stored inside of

Implements one idea of https://github.com/openforcefield/openff-toolkit/issues/1857

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

codecov[bot] commented 2 months ago

Codecov Report

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

Project coverage is 93.69%. Comparing base (53db31f) to head (b2e9b65). Report is 1 commits behind head on main.

Additional details and impacted files