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Task #2690

Feature #2307: Implement MiMiC-based QM/MM functionality in GROMACS

relax new dependency cycle

Added by Mark Abraham 9 months ago. Updated 8 months ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
build system
Target version:
Difficulty:
uncategorized
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Description

mtop_util is using exclusion insertion functionality for MiMiC that is in gmxpreprocess, creating an inappropriate module dependency cycle. We should find a way to relax this, in master branch.

Associated revisions

Revision d7886918 (diff)
Added by Mark Abraham 8 months ago

Create ExclusionBlocks

Moves exclusion modification functionality to the topology module, as
it is not functionality unique to preproceessing.

Renamed t_block2 to ExclusionBlocks, since that is the only use we
currently have for it, and any new use should be using std::vectors
anyway.

Used an assertion for an error that can only triggered by coding bug.

This fixes the broken mdrun-only configuration, found in post-submit
Jenkins testing.

Fixes #2690

Change-Id: I2d0916bc3be1c20d44e1c4e07b53488f2b6971a3

History

#1 Updated by Mark Abraham 8 months ago

This also breaks the mdrun-only build configuration, so I will upload a fix shortly for it.

#2 Updated by Mark Abraham 8 months ago

  • Description updated (diff)

#3 Updated by Mark Abraham 8 months ago

  • Target version set to 2019

#4 Updated by Gerrit Code Review Bot 8 months ago

Gerrit received a related patchset '1' for Issue #2690.
Uploader: Mark Abraham ()
Change-Id: gromacs~master~I2d0916bc3be1c20d44e1c4e07b53488f2b6971a3
Gerrit URL: https://gerrit.gromacs.org/8552

#5 Updated by Mark Abraham 8 months ago

  • Status changed from New to Resolved

#6 Updated by Mark Abraham 8 months ago

  • Status changed from Resolved to Closed

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