Ignore:
Timestamp:
Nov 4, 2016, 9:37:49 AM (8 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
e47ac7
Parents:
6829d2
git-author:
Frederik Heber <heber@…> (10/20/16 14:27:51)
git-committer:
Frederik Heber <heber@…> (11/04/16 09:37:49)
Message:

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.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat

    r6829d2 r16c6f7  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       1.323814869     0.998695        0.2673888206    0.271472
    3 2       7.216848612     6.887938        1.248791933     1.253416
    4 3       28.36439157     27.983591       4.058900833     4.063335
    5 4       69.47303748     69.042233       8.865767717     8.873871
    6 5       115.8738995     115.390042      13.3957026      13.407735
    7 6       151.2640364     150.798896      17.12992859     17.144483
     21       1.100902796     1.095781        0.2876698971    0.287731
     32       8.703609705     8.502525        1.524809837     1.50071
     43       34.91279078     34.391762       4.784526825     4.713661
     54       80.45397878     79.667591       10.47789407     10.403455
     65       145.1166999     143.951474      18.10209489     18.028988
     76       184.8452768     183.177844      22.00924301     21.934524
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