Add AmoebaMultipoleForce to disable_pbc

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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Add AmoebaMultipoleForce to disable_pbc #533

Closed aehogan closed 11 months ago

aehogan commented 11 months ago

Description

Support AmoebaMultipoleForce in utils/openmm/disable_pbc

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] Support AmoebaMultipoleForce

Status

[x] Ready to go

codecov[bot] commented 11 months ago

Codecov Report

Merging #533 (52a7b88) into main (f13ac0d) will increase coverage by 0.00%. The diff coverage is 0.00%.

:exclamation: Current head 52a7b88 differs from pull request most recent head 54214bd. Consider uploading reports for the commit 54214bd to get more accurate results

Additional details and impacted files

aehogan commented 11 months ago

@mattwthompson can you look at this whenever you have a chance?

aehogan commented 11 months ago

@mattwthompson Amoeba got misspelled

AttributeError: module 'openmm' has no attribute 'AmeobaMultipoleForce'

It's hard to add a test without my changes to smirnoff_plugins also being added because noone else is using AmoebaMultipoleForce, I started running end-to-end tests before I left last night but just got in today.