Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
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Last change
on this file since 9eb71b3 was 16c6f7, checked in by Frederik Heber <heber@…>, 9 years ago |
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TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.
- TESTS: added way how to create .dat files for all fitting regression tests.
- TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or
homologies.
- TESTFIX: needed to slightly modify fitted potential values and charges.
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Property mode
set to
100644
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File size:
266 bytes
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| 1 | particles {
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| 2 | particle: particle_type=H1, element_name=H, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=0.345141182;
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| 3 | particle: particle_type=O1, element_name=O, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=-0.6905946281;
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| 4 | }
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