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Add AmoebaMultipoleForce to disable_pbc #533

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merged 4 commits into from Oct 13, 2023

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aehogan
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@aehogan aehogan commented Oct 12, 2023

Description

Support AmoebaMultipoleForce in utils/openmm/disable_pbc

Todos

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

  • Support AmoebaMultipoleForce

Status

  • Ready to go

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codecov bot commented Oct 12, 2023

Codecov Report

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

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

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aehogan commented Oct 12, 2023

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

Co-authored-by: Matt Thompson <mattwthompson@protonmail.com>
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LGTM - it'd be nice to have a test, but the code it's changing was already missing coverage.

Could you add a one-liner to the release notes? (I think I forgot to add a section for 0.4.6 ... I'll clean that up later.)

@mattwthompson mattwthompson merged commit f212478 into main Oct 13, 2023
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@mattwthompson mattwthompson deleted the openmm_utils_disable_pbc_multipole branch October 13, 2023 02:29
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aehogan commented Oct 13, 2023

@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.

mattwthompson added a commit that referenced this pull request Oct 13, 2023
mattwthompson added a commit that referenced this pull request Oct 13, 2023
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2 participants