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Task #3145

Task #2045: API design and language bindings

gmxapi.mdrun needs improved (and public) interface for attaching an MD extension.

Added by Eric Irrgang 12 months ago. Updated 9 months ago.

Status:
New
Priority:
Normal
Assignee:
Category:
gmxapi
Target version:
Difficulty:
uncategorized
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Description

The mdrun port from gmxapi 0.0.7 does not provide a mechanism for attaching a MD extension code, such as the restraint plugin, with the supported API. The sample_restraint plugin code needs to be updated to interact with the 0.1 API, but we at least need a helper function and additional syntax in gmxapi.simulation.mdrun to access the legacy functionality in the short term.


Related issues

Related to GROMACS - Task #3133: Cookiecutter for sample_restraintIn Progress

History

#1 Updated by Eric Irrgang 12 months ago

  • Related to Task #3133: Cookiecutter for sample_restraint added

#2 Updated by Eric Irrgang 10 months ago

  • Tracker changed from Bug to Task
  • Subject changed from gmxapi.mdrun does not have a clear way to attach an MD extension. to gmxapi.mdrun needs improved (and public) interface for attaching an MD extension.
  • Parent task changed from #2893 to #2045
  • Private changed from Yes to No
  • Affected version deleted (2020-beta1)

#3 Updated by Eric Irrgang 10 months ago

  • Target version changed from 2020 to 2021-infrastructure-stable

This can be addressed entirely in GROMACS client code and does not require changes for 2020 rc1. Deferred to a post 0.1.0 gmxapi revision.

#4 Updated by Eric Irrgang 9 months ago

  • Target version changed from 2021-infrastructure-stable to 2021-refactoring

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