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Task #3418

Infrastructure improvements for modular simulator

Added by Pascal Merz 8 months ago. Updated 8 months ago.

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

This will serve as a umbrella feature for improvements to the modular simulator infrastructure. In the implementation of modular simulator for GROMACS 2020, several shortcuts were taken which should be cleaned up to ensure maintainability and extensibility.


Subtasks

Task #3392: Unify box correction for modular simulatorNewPascal Merz
Task #3419: Reduce / remove use of legacy t_state objects throughout modular simulatorNewPascal Merz
Task #3420: Unify force and shellfc elements for modular simulatorNewPascal Merz
Task #3421: Implement client system for global reductionNewPascal Merz
Task #3422: Implement modular checkpointing for modular simulatorResolvedPascal Merz
Task #3437: Use builders to prepare modulesNewPascal Merz

Related issues

Related to GROMACS - Feature #1137: Proposal for integrator framework (do_md) in future GROMACSNew
Related to GROMACS - Feature #3417: Make modular simulator feature-completeNew

History

#1 Updated by Pascal Merz 8 months ago

  • Related to Feature #1137: Proposal for integrator framework (do_md) in future GROMACS added

#2 Updated by Pascal Merz 8 months ago

  • Related to Feature #3417: Make modular simulator feature-complete added

#3 Updated by Pascal Merz 8 months ago

  • Tracker changed from Feature to Task

#4 Updated by Pascal Merz 8 months ago

  • Private changed from Yes to No

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