AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
StoppableMakroAction
stable
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Last change
on this file since 70caa3 was 90ece9, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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TESTFIX: Fixes to Python tests due to changed anneal() and modified way of trajectory steps usage.
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-
Property mode
set to
100644
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File size:
548 bytes
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| [075357] | 1 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | C 1 7.6 10 10 0 0 0 -0.264589 0 0 2 0 0 0
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| 4 | C 2 8.7 10 10 0 0 0 0.264589 0 0 1 0 0 0
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| 5 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| [038ccd] | 6 | C 1 7.57354 10 10 0 0 0 -0.236585 0 0 2 0 0 0
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| 7 | C 2 8.72646 10 10 0 0 0 0.236585 0 0 1 0 0 0
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| [075357] | 8 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| [038ccd] | 9 | C 1 7.35001 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0
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| 10 | C 2 8.94999 10 10 0 0 0 1.05835e-05 0 0 1 0 0 0
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| [075357] | 11 | # ATOMDATA type Id x=3 u=3 F=3 neighbors=4
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| [038ccd] | 12 | C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0
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| 13 | C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
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