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Pull components we rely on from openff-models into gufe #397

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dotsdl opened this issue Nov 12, 2024 · 4 comments
Open

Pull components we rely on from openff-models into gufe #397

dotsdl opened this issue Nov 12, 2024 · 4 comments
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@dotsdl
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dotsdl commented Nov 12, 2024

It is unlikely that openff-models will have future releases, and none of the OpenFF stack currently depends on it (recently, the small bits openff-interchange were depending on where merged directly in to that library).

Because of this, it makes sense for us to identify the pieces of openff-models gufe currently depends on and migrate those pieces directly into gufe. We can follow this up with simplification where possible.

@IAlibay
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IAlibay commented Nov 12, 2024

This needs more discussion - it's unclear to me that we want to take the openff-models code instead of the refactor that is now in interchange.

@dotsdl dotsdl modified the milestones: Release 2.0.0, Release 1.3 Nov 26, 2024
@dotsdl dotsdl moved this to Upcoming Sprint - Queued in gufe : advancement sprints Jan 7, 2025
@dotsdl dotsdl self-assigned this Jan 7, 2025
@dotsdl dotsdl moved this from Upcoming Sprint - Queued to Sprint - Available in gufe : advancement sprints Jan 7, 2025
@dotsdl
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dotsdl commented Jan 7, 2025

@IAlibay I'll examine interchange for what it has against openff-models, and make a decision on what to pull.

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IAlibay commented Jan 8, 2025

@dotsdl just as an FYI - openff-models is now archived, with things having fully switched over to interchange in the openff ecosystem.

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dotsdl commented Jan 21, 2025

Thanks @IAlibay! I'll start with using the openff-interchange implementation. Will identify any changes needed downstream to accommodate this.

@dotsdl dotsdl moved this from Sprint - Available to Sprint - In Progress in gufe : advancement sprints Feb 18, 2025
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