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dotsdl opened this issue Apr 1, 2025 · 0 comments
Open

Add how-to doc for defining a new Protocol #520

dotsdl opened this issue Apr 1, 2025 · 0 comments
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dotsdl commented Apr 1, 2025

As one of the extensible points (#499) in gufe, we should include a how-to doc on how to define entirely new Protocols. This should highlight:

  • subclassing Protocol and ProtocolResult
  • defining custom ProtocolUnit subclasses
  • practical advice for how to structure Protocol.create() to yield a ProtocolDAG that is parallelizable
  • interfaces between Components that are useful for Protocols, such as methods for going to and from openmm, openff, and rdkit objects

This should reference the corresponding concept doc on Protocols, which covers what Protocols do and how they are structured.

@dotsdl dotsdl added this to the Release 1.5 milestone Apr 1, 2025
@dotsdl dotsdl self-assigned this Apr 1, 2025
@dotsdl dotsdl moved this to Sprint - Available in gufe : advancement sprints Apr 15, 2025
@dotsdl dotsdl moved this from Sprint - Available to Sprint - In Progress in gufe : advancement sprints Apr 22, 2025
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