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test.xyz-sorted@ 2700983

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Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since 2700983 was d445e4, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Atoms.

All atom-related stuff from Simple_configuration has been moved over to new subfolder Atoms.

Property mode set to 100644

File size: 24.3 KB

Rev	Line
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	886	O 2.85714 11.4286 17.6471
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[1cc87e]	960	O 5.71429 5.71429 11.9329
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[35b698]	969	O 5.71429 8.57143 3.36143
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[1cc87e]	971	O 5.71429 8.57143 9.07571
[35b698]	972	O 8.57143 0 0.504284
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	992	O 8.57143 14.2857 9.07571
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	997	O 8.57143 17.1429 3.36143
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[35b698]	1000	O 8.57143 2.85714 0.504284
[1cc87e]	1001	O 8.57143 2.85714 11.9329
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[35b698]	1004	O 8.57143 2.85714 9.07571
	1005	O 8.57143 5.71429 0.504284
[1cc87e]	1006	O 8.57143 5.71429 11.9329
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[35b698]	1009	O 8.57143 5.71429 9.07571
	1010	O 8.57143 8.57143 0.504284
[1cc87e]	1011	O 8.57143 8.57143 11.9329
	1012	O 8.57143 8.57143 14.79
	1013	O 8.57143 8.57143 17.6471
[35b698]	1014	O 8.57143 8.57143 3.36143
	1015	O 8.57143 8.57143 6.21857
[1cc87e]	1016	O 8.57143 8.57143 9.07571

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