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| ** Test status** | [ ![ CI Status] ( https://github.com/openforcefield/openff-interchange/workflows/ci/badge.svg )] ( https://github.com/openforcefield/openff-interchange/actions?query=branch%3Amain+workflow%3Aci ) | [ ![ pre-commit.ci status] ( https://results.pre-commit.ci/badge/github/openforcefield/openff-interchange/main.svg )] ( https://results.pre-commit.ci/latest/github/openforcefield/openff-interchange/main ) |
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| :-| :-| :-|
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- | ** Code quality** | [ ![ pre-commit] ( https://img.shields.io/badge/pre--commit-enabled-brightgreen?logo=pre-commit&logoColor=white )] ( https://github.com/pre-commit/pre-commit ) | [ ![ Codecov coverage] ( https://img.shields.io/codecov/c/github/openforcefield/openff-interchange.svg?logo=Codecov&logoColor=white )] ( https://codecov.io/gh/openforcefield/openff-interchange )
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- | ** Latest release** | ![ GitHub release (latest by date including pre-releases)] ( https://img.shields.io/github/v/release/openforcefield/openff-interchange?include_prereleases )
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- | ** User support** | [ ![ Documentation Status] ( https://readthedocs.org/projects/openff-interchange/badge/?version=latest )] ( https://openff-interchange.readthedocs.io/en/latest/?badge=latest ) | [ ![ Discussions] ( https://img.shields.io/badge/Discussions-GitHub-blue?logo=github )] ( https://github.com/openforcefield/discussions/discussions )
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+ | ** Code quality** | [ ![ pre-commit] ( https://img.shields.io/badge/pre--commit-enabled-brightgreen?logo=pre-commit&logoColor=white )] ( https://github.com/pre-commit/pre-commit ) | [ ![ Codecov coverage] ( https://img.shields.io/codecov/c/github/openforcefield/openff-interchange.svg?logo=Codecov&logoColor=white )] ( https://codecov.io/gh/openforcefield/openff-interchange ) |
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+ | ** Latest release** | ![ GitHub release (latest by date including pre-releases)] ( https://img.shields.io/github/v/release/openforcefield/openff-interchange?include_prereleases ) | |
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+ | ** User support** | [ ![ Documentation Status] ( https://readthedocs.org/projects/openff-interchange/badge/?version=latest )] ( https://openff-interchange.readthedocs.io/en/latest/?badge=latest ) | [ ![ Discussions] ( https://img.shields.io/badge/Discussions-GitHub-blue?logo=github )] ( https://github.com/openforcefield/discussions/discussions ) |
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A project (and object) for storing, manipulating, and converting molecular mechanics data.
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Original file line number Diff line number Diff line change @@ -315,8 +315,7 @@ class MySMIRNOFFCollection(SMIRNOFFCollection):
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add_constrained_forces : bool ,
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constrained_pairs : Set[Tuple[int , ... ]],
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particle_map : Dict[Union[int , " VirtualSiteKey" ], int ],
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- ):
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- ...
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+ ): ...
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```
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[ `modify_openmm_forces` ] : openff.interchange.plugins.SMIRNOFFCollection.modify_openmm_forces
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openff/interchange/smirnoff/_gbsa.py:F821
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openff/interchange/smirnoff/_virtual_sites.py:F821
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openff/interchange/foyer/_nonbonded.py:F821
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- openff/interchange/components/*:F821
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+ openff/interchange/components/interchange.py:E704,F821
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+ openff/interchange/components/*.py:F821
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openff/interchange/components/foyer.py:F401
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openff/interchange/components/_packmol.py:W503
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openff/interchange/__init__.py:F401
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