Changeset 6145577 for tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

c87d6e

Parents:

8c6b68

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 10:47:26)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

FIX: ForceAnnealingAction's Undo is again working.

• AtomicInfo::setAtom() and SetAtomsFromAtomicInfo() now accept a time step. This allows to undo changes to the old state (where forces might have been passed to) and the current state (modified by time integration).
• TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the additional time stepping is extracted (and the tests were changed already). I.e. the extra trajectory step is because of step-world-time and not because of force-annealing. Hence, it should not be undone here.

File:

• tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) (1 diff)

tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at

@@ -33 +33 @@
 AT_SETUP([Molecules - Force Annealing with Undo])
 AT_KEYWORDS([molecules force-annealing undo])
-AT_XFAIL_IF([/bin/true])
 
 file=test.conf