source: tests/regression/Potential/FitPotential/pre/angle_homology.dat@ f45a91

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_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 JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since f45a91 was f45a91, checked in by Frederik Heber <heber@…>, 8 years ago

TESTFIX: Redid all homology containers for potential fitting regression tests.

  • TESTFIX: removed XFAILs from potential regression tests.
  • TESTFIX: Need to change improper particle types order in regression test as the order in the binding model has changed.
  • Property mode set to 100644
File size: 2.6 KB
Line 
122 serialization::archive 10 1 0
20 0 0 10 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 2 8 2 1 0 0 1 0 0 0 0 0 0 0 1 8 2 0 2 0 0 0 0 3 0 0 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 0 0 8 8 3 0 20.048103012833796 18.897259885789232 18.249083871706663 1 1 3 0 17.746416758744669 18.897259885789232 18.249083871706663 1 1 0 0 2 0 0 0 0 1 0 2 -76.007995970516788 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.106684518479746 18.897259885789232 18.300106473398291 1 1 3 0 17.687835253098722 18.897259885789232 18.300106473398291 1 1 2 0 0 1 0 2 -76.016269490805541 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.163376298137113 18.897259885789232 18.354908527067082 1 1 3 0 17.631143473441355 18.897259885789232 18.354908527067082 1 1 2 0 0 1 0 2 -76.022844610299728 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.2181783518059 18.897259885789232 18.411600306724448 1 1 3 0 17.576341419772564 18.897259885789232 18.411600306724448 1 1 2 0 0 1 0 2 -76.027636000965401 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.269200953497531 18.897259885789232 18.470181812370395 1 1 3 0 17.525318818080933 18.897259885789232 18.470181812370395 1 1 2 0 0 1 0 2 -76.03066913175374 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.318333829200583 18.897259885789232 18.530653044004922 1 1 3 0 17.476185942377882 18.897259885789232 18.530653044004922 1 1 2 0 0 1 0 2 -76.032098525195565 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.363687252926475 18.897259885789232 18.593014001628028 1 1 3 0 17.430832518651989 18.897259885789232 18.593014001628028 1 1 2 0 0 1 0 2 -76.032044566443858 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.407150950663791 18.897259885789232 18.65915441122829 1 1 3 0 17.387368820914674 18.897259885789232 18.65915441122829 1 1 2 0 0 1 0 2 -76.030595606809271 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.448724922412527 18.897259885789232 18.725294820828552 1 1 3 0 17.345794849165937 18.897259885789232 18.725294820828552 1 1 2 0 0 1 0 2 -76.027867690114576 0 2 0 1 1 2 8 2 1 1 0 1 8 2 3 0 3 0 18.897259885789232 18.897259885789232 19.621024939414959 8 8 3 0 20.486519442184107 18.897259885789232 18.793324956417393 1 1 3 0 17.308000329394361 18.897259885789232 18.793324956417393 1 1 2 0 0 1 0 2 -76.024105611432731 0
Note: See TracBrowser for help on using the repository browser.