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Task #2690

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

relax new dependency cycle

Added by Mark Abraham 12 months ago. Updated 11 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 11 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 11 months ago

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

#2 Updated by Mark Abraham 11 months ago

  • Description updated (diff)

#3 Updated by Mark Abraham 11 months ago

  • Target version set to 2019

#4 Updated by Gerrit Code Review Bot 11 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 11 months ago

  • Status changed from New to Resolved

#6 Updated by Mark Abraham 11 months ago

  • Status changed from Resolved to Closed

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