AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 038ccd was 220d2c, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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TremoloParser::load() can deal with multiple time steps.
- TESTS: Added regression test case.
- ATOMDATA needs to be the same. Check by regression test case.
- TESTS: set to XFAIL for the moment due to missing save() implementation
for multiple time steps.
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Property mode
set to
100644
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File size:
244 bytes
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| Line | |
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| 1 | # ATOMDATA Id type x=3 neighbors=4
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| 2 | 1 O 0 0 0 2 3 0 0
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| 3 | 2 H 0.759 0 0.504 1 0 0 0
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| 4 | 3 H 0.759 0 -0.504 1 0 0 0
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| 5 | # ATOMDATA Id type x=3 u=3 neighbors=4
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| 6 | 1 O 0.001 0 0 0 0 0 2 3 0 0
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| 7 | 2 H 0.761 0 0.504 0 0 0 1 0 0 0
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| 8 | 3 H 0.761 0 -0.504 0 0 0 1 0 0 0
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