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# ChangeLog for tests/regression/Molecules/ForceAnnealing
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# Generated by Trac 1.4.4
# Apr 11, 2025, 11:36:56 AM

Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber <frederik.heber@…> [038ccd]
	* tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified)
	* tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified)
	* tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test.conf (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	TESTFIX: Needed to change ForceAnnealing Python and regression test ...


Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber <frederik.heber@…> [be729b]
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	ForceAnnealing::anneal() now only once reduces deltat.

	- TESTFIX: ...


Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber <frederik.heber@…> [41de6e]
	* tests/regression/Molecules/ForceAnnealing/post/test.conf (modified)
	* tests/regression/Molecules/ForceAnnealing/pre/test.forces (modified)

	TESTFIX: ForceAnnealing regression test used zero force.

	- all ...


Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber <frederik.heber@…> [c87d6e]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test-undo2.conf (added)
	* tests/regression/Molecules/ForceAnnealing/pre/test2.conf (added)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	ForceAnnealingAction's Undo removes trajectory item if it was added.
 ...


Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber <frederik.heber@…> [6145577]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Actions/UndoRedoHelpers.cpp (modified)
	* src/Actions/UndoRedoHelpers.hpp (modified)
	* src/Atom/AtomicInfo.cpp (modified)
	* src/Atom/AtomicInfo.hpp (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	FIX: ForceAnnealingAction's Undo is again working.

	- ...


Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber <frederik.heber@…> [efd020]
	* src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	Readded step-world-time to StructuralOptimization.

	- adapted ...


Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber <frederik.heber@…> [2bb3be]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test.conf (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	Removed DoOutput param from ForceAnnealing.

	- TESTFIX: Modifying ...


Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber <frederik.heber@…> [b2acca]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	ForceAnnealing can now be used either atom- or bond-centered.

	- new ...


Wed, 04 Apr 2018 16:59:48 GMT Frederik Heber <frederik.heber@…> [322d58]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)
	* tests/integration/testsuite-integration.at (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	ForceAnnealing now uses step width according to Barzilai-Borwein ...


Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber <heber@…> [1a48d2]
	* src/Actions/AtomAction/RemoveAction.def (modified)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (added)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (added)
	* src/Actions/MoleculeAction/ForceAnnealingAction.hpp (added)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Dynamics/ForceAnnealing.hpp (added)
	* src/Makefile.am (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (added)
	* tests/regression/Molecules/ForceAnnealing/post/test.conf (added)
	* tests/regression/Molecules/ForceAnnealing/pre/test.conf (added)
	* tests/regression/Molecules/ForceAnnealing/pre/test.forces (added)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added)
	* tests/regression/Molecules/testsuite-molecules.at (modified)

	Added ForceAnnealingAction.

	- also added regression test.
	- ...