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Task #3420

Task #3418: Infrastructure improvements for modular simulator

Unify force and shellfc elements for modular simulator

Added by Pascal Merz 11 months ago. Updated 11 months ago.

Status:
New
Priority:
Normal
Assignee:
Pascal Merz
Category:
mdrun
Target version:
2021-infrastructure-stable
Difficulty:
uncategorized
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Description

In the GROMACS 2020 implementation, ForceElement is handling the call to do_force, while ShellFCElement is handling the call to relax_shell_flexcon. This lead to two nearly identical elements with a large amount of code duplication, which can easily be merged into one.

History

#1 Updated by Pascal Merz 11 months ago

  • Tracker changed from Feature to Task

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