Do not compare virtual site weights to OpenMM

openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

https://docs.openforcefield.org/projects/evaluator

MIT License

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Do not compare virtual site weights to OpenMM #540

Closed mattwthompson closed 10 months ago

mattwthompson commented 10 months ago

Description

In #534 I added some detail that compares the virtual site directly to OpenMM's implementation; with Interchange v0.3.17 the implementation changed to make direct comparison no longer possible.

Note there are still several tests elsewhere, i.e. https://github.com/openforcefield/openff-forcefields/blob/main/openforcefields/tests/test_water_models.py

codecov[bot] commented 10 months ago

Codecov Report

Merging #540 (fb83250) into main (e053535) will not change coverage. The diff coverage is n/a.

Additional details and impacted files