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Task #2795

Task #1587: improve the configurability of regression tests

Incorporate regressiontests into core gromacs

Added by David van der Spoel 8 months ago. Updated 6 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
Difficulty:
hard
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Description

To simplify testing the separate regression test set should be merged into core gromacs.


Related issues

Related to GROMACS - Feature #2034: Unit tests for bonded forcesNew

Associated revisions

Revision 0d45960a (diff)
Added by David van der Spoel 7 months ago

Moved one regressiontest to core gromacs.

Added an md-vv test one.

Part of #2795

Change-Id: Icd33655abca39c47b6735f2d3a1b185e7eff2edb

Revision 8699ea67 (diff)
Added by David van der Spoel 7 months ago

Allow multiple coordinate sets in listed_forces test.

Part of #2795

Change-Id: Idb1a0ec4e8c304d2f2d865f6feac5d026b1f2393

Revision e94fb351 (diff)
Added by David van der Spoel 6 months ago

Tests for listed force potentials.

Make-over of previous bondedtests and update of code
to test everything.

TODO:
- Tests for restraints and polarization.

Part of #2795

Change-Id: I15e4e5053fb0d1dd5968614bd06f899f0d28dc3a

Revision 69db7b5c (diff)
Added by David van der Spoel 6 months ago

Increase tolerance in Angle test.

One of the new listed-forces tests failed due to
precision in post-submit. Increasing the tolerance
should fix it.

Part of #2795

Change-Id: I1586a92642b4fc257ad65d94337e7caf99385f53

Revision fb681d73 (diff)
Added by David van der Spoel 6 months ago

Increased tolerance for angle functions.

Increased the tolerance for urey-bradley and
quartic angles some more.

Part of #2795.

Change-Id: I929957f1a8de7ad78d174cc613c544234f1450d0

Revision abbeef96 (diff)
Added by David van der Spoel 6 months ago

Further increase of tolerance for angles.

Part of #2795

Change-Id: I0d698b6c079cfd008a5419ac2bb7de54ea6887a4

Revision 9ec7699c (diff)
Added by David van der Spoel 6 months ago

Tests for polarization functions.

Part of #2795

Change-Id: I30d0c67bac3e16412ca2afaa12ea7e28e8c01f6e

Revision 28943273 (diff)
Added by David van der Spoel 6 months ago

Tests of restrained listed potentials.

TODO:
- Tests of tabulated potentials.
- Tests of NMR related potentials.
- Tests of restrained angles.

Part of #2795

Change-Id: I27ebc7a5a8805cc92a8e00deb83e36ca3cd87a78

Revision dfa21149 (diff)
Added by David van der Spoel 6 months ago

Precision fix for rescbt code.

The compute_restangles function was not sufficiently
precise. In fact it return completely different
results in single and double precision. By making part
of the function work in double the issue is fixed.

New tests added.

Part of #2795
Fixes #2862

Change-Id: Iad7f2bc45be996ba3e16358aab838c5427b157b8

History

#1 Updated by Gerrit Code Review Bot 8 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Icd33655abca39c47b6735f2d3a1b185e7eff2edb
Gerrit URL: https://gerrit.gromacs.org/8797

#2 Updated by Gerrit Code Review Bot 8 months ago

Gerrit received a related patchset '3' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I38938f06a0f3d9aa292879cee566508dea4aefce
Gerrit URL: https://gerrit.gromacs.org/8885

#3 Updated by Mark Abraham 8 months ago

#4 Updated by Mark Abraham 8 months ago

  • Parent task set to #1587

#5 Updated by Gerrit Code Review Bot 7 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Idb1a0ec4e8c304d2f2d865f6feac5d026b1f2393
Gerrit URL: https://gerrit.gromacs.org/8972

#6 Updated by Gerrit Code Review Bot 7 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I8442c0dcc43db7e96bc5bbb5d4848a21e12afbfe
Gerrit URL: https://gerrit.gromacs.org/8985

#7 Updated by Gerrit Code Review Bot 7 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Ib3711fa7d459b6b59134a54159d001b83162cd8b
Gerrit URL: https://gerrit.gromacs.org/8986

#8 Updated by Gerrit Code Review Bot 7 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I15e4e5053fb0d1dd5968614bd06f899f0d28dc3a
Gerrit URL: https://gerrit.gromacs.org/8989

#9 Updated by Gerrit Code Review Bot 7 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Ieecd53d5c005fee395efd243cbe29887aa7bce34
Gerrit URL: https://gerrit.gromacs.org/8990

#10 Updated by Gerrit Code Review Bot 7 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I30d0c67bac3e16412ca2afaa12ea7e28e8c01f6e
Gerrit URL: https://gerrit.gromacs.org/9078

#11 Updated by Gerrit Code Review Bot 6 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I1586a92642b4fc257ad65d94337e7caf99385f53
Gerrit URL: https://gerrit.gromacs.org/9112

#12 Updated by Gerrit Code Review Bot 6 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I929957f1a8de7ad78d174cc613c544234f1450d0
Gerrit URL: https://gerrit.gromacs.org/9118

#13 Updated by Gerrit Code Review Bot 6 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I0d698b6c079cfd008a5419ac2bb7de54ea6887a4
Gerrit URL: https://gerrit.gromacs.org/9120

#14 Updated by Gerrit Code Review Bot 6 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I27ebc7a5a8805cc92a8e00deb83e36ca3cd87a78
Gerrit URL: https://gerrit.gromacs.org/9128

#15 Updated by Gerrit Code Review Bot 6 months ago

Gerrit received a related patchset '1' for Issue #2795.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Iad7f2bc45be996ba3e16358aab838c5427b157b8
Gerrit URL: https://gerrit.gromacs.org/9148

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