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@SimonBoothroyd SimonBoothroyd commented Feb 6, 2020

Description

This PR fixes a nuisance bug whereby the packmol utility was not assigning unique atom names, which stemmed from the OpenFF toolkit not adding atom names on conversion to an OMM topology.

Atom names are now manually assigned. This should probably be reverted once a release containing openforcefield/openff-toolkit#469 is available.

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  • Ready to go

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codecov bot commented Feb 6, 2020

Codecov Report

Merging #192 into master will increase coverage by 0.00%.
The diff coverage is n/a.

@SimonBoothroyd SimonBoothroyd merged commit 2076e56 into master Feb 6, 2020
@SimonBoothroyd SimonBoothroyd deleted the openmm_warnings branch February 6, 2020 17:19
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