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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

Last change on this file since 075357 was 075357, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TEST: Adding Python test on ForceAnnealing using an Ising model with and without bondgraph.

We are not done yet with implementing optimization using the bond graph. The 2-body Ising test on using bond graph reveals that we have a problem when bonds need to shrink. In case of the test the updates from either side cancel each other and there is no progress. For the 5-body Ising test convergence is not monotone, probably also because of the need to proper deal with shrinking bonds.
TESTS: As Python ForceAnnealing test use numpy to compute damping_factor we have added a check for numpy presence and skip tests otherwise.
TESTFIX: Marked Python tests on ForceAnnealing using the bond graph as XFAIL because of this.

Property mode set to 100644

File size: 1.9 KB

Rev	Line
[075357]	1	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	2	# Box 20 0 0 0 20 0 0 0 20
	3	C 1 7.6 10 10 0 0 0 -0.264589 0 0 2 0 0 0
	4	C 2 8.7 10 10 0 0 0 0.264589 0 0 1 0 0 0
	5	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	6	C 1 7.57354 10 10 -0.0264589 0 0 -0.236585 0 0 2 0 0 0
	7	C 2 8.72646 10 10 0.0264589 0 0 0.236585 0 0 1 0 0 0
	8	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	9	C 1 7.35001 10 10 -0.22353 0 0 -1.05835e-05 0 0 2 0 0 0
	10	C 2 8.94999 10 10 0.22353 0 0 1.05835e-05 0 0 1 0 0 0
	11	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	12	C 1 7.35 10 10 -1e-05 0 0 0 0 0 2 0 0 0
	13	C 2 8.95 10 10 1e-05 0 0 0 0 0 1 0 0 0
	14	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	15	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	16	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	17	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	18	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	19	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	20	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	21	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	22	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	23	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	24	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	25	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	26	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	27	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	28	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	29	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	30	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	31	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	32	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	33	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	34	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	35	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	36	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	37	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	38	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	39	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	40	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	41	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	42	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	43	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	44	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	45	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	46	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
	47	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
	48	C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
	49	C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0

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