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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Fix v-site positions not set by OpenMM #389

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd commented 3 years ago

Description

This PR fixes a bug whereby the positions of v-sites aren't correctly added to arrays of atom positions prior to being set on an OMM context.

Notes

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #389 (abd6ff8) into master (3c0d16a) will increase coverage by 0.02%. The diff coverage is 96.77%.