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/ShortRange/BondFragment_Times.dat

    r6829d2 r16c6f7  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       0.7989063263    0.798635        0.1052148342    0.104784
    3 2       7.015316248     7.01894 0.7865450382    0.78667
    4 3       28.50354934     28.517443       2.744204283     2.745774
    5 4       66.68668723     66.63168        6.348536491     6.348419
    6 5       113.7770894     113.685635      10.21257472     10.215076
    7 6       152.8505054     152.76634       13.23065281     13.235175
     21       1.018024921     0.941174        0.1461620331    0.134779
     32       8.085467577     7.895528        0.8680481911    0.844355
     43       33.57597089     32.824832       3.175210953     3.095305
     54       78.39731097     76.674203       7.779638767     7.4836
     65       134.7231121     132.432195      12.56423283     12.270403
     76       179.3536742     177.069132      15.66101885     15.368822
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