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Task #3419

Task #3418: Infrastructure improvements for modular simulator

Reduce / remove use of legacy t_state objects throughout modular simulator

Added by Pascal Merz 5 months ago. Updated 5 months ago.

Status:
New
Priority:
Normal
Assignee:
Category:
mdrun
Difficulty:
uncategorized
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Description

In the first implementation of the modular simulator, we have been using a bunch of t_state objects to interface with legacy functionality. We want to move away from the legacy t_state object to allow for a purely modular implementation of functionality. Further, the number of allocated objects could hurt performance. Interfaces to legacy functionality include

  • Checkpoint reading and writing
  • Domain decomposition
  • Trajectory writing (position, velocity, boxes)

History

#1 Updated by Pascal Merz 5 months ago

  • Tracker changed from Feature to Task

#2 Updated by Pascal Merz 5 months ago

  • Private changed from Yes to No

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