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/Potential/FitPotential/pre/improper_homology.dat

    r6829d2 r16c6f7  
    1 22 serialization::archive 9 1 0
    2 0 0 0 21 0 0 0 1 0
    3 1 0 0 2 0 0 0 1 0
    4 2 1 1 3
    5 3 7 3 1 0 0 1 0 0 0 1 0
    6 4 0 0 1 7 3 0 1 1 0
    7 5 0 0 4 0 0 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.5210064482571877 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.157944387635766 0
    8 6 2 0
    9 7 1 1 3
    10 8 7 3 1 1 0
    11 9 1 7 3
    12 10 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.9934379454019187 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.164081218824769 0
    13 11 2 0
    14 12 1 1 3
    15 13 7 3 1 1 0
    16 14 1 7 3
    17 15 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.7099790471150822 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.16047162164682 0
    18 16 2 0
    19 17 1 1 3
    20 18 7 3 1 1 0
    21 19 1 7 3
    22 20 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.8044653465440277 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.162173512589902 0
    23 21 2 0
    24 22 1 1 3
    25 23 7 3 1 1 0
    26 24 1 7 3
    27 25 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.938300939691381 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.051628364011364 0
    28 26 2 0
    29 27 1 1 3
    30 28 7 3 1 1 0
    31 29 1 7 3
    32 30 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.4265201488282422 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.157723505511044 0
    33 31 2 0
    34 32 1 1 3
    35 33 7 3 1 1 0
    36 34 1 7 3
    37 35 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 11.032787239120328 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.028836195703825 0
    38 36 2 0
    39 37 1 1 3
    40 38 7 3 1 1 0
    41 39 1 7 3
    42 40 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.6154927476861349 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.158935955306269 0
    43 41 2 0
    44 42 1 1 3
    45 43 7 3 1 1 0
    46 44 1 7 3
    47 45 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.182410544259813 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.160487750165842 0
    48 46 2 0
    49 47 1 1 3
    50 48 7 3 1 1 0
    51 49 1 7 3
    52 50 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.3320338493992967 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.158322368121148 0
    53 51 2 0
    54 52 1 1 3
    55 53 7 3 1 1 0
    56 54 1 7 3
    57 55 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.8989516459729732 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.163556092564079 0
    58 56 2 0
    59 57 1 1 3
    60 58 7 3 1 1 0
    61 59 1 7 3
    62 60 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 11.127273538549273 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.004935817092139 0
    63 61 2 0
    64 62 1 1 3
    65 63 7 3 1 1 0
    66 64 1 7 3
    67 65 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.560355741975597 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.125290745494908 0
    68 66 2 0
    69 67 1 1 3
    70 68 7 3 1 1 0
    71 69 1 7 3
    72 70 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.74932834083349 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.092564810822097 0
    73 71 2 0
    74 72 1 1 3
    75 73 7 3 1 1 0
    76 74 1 7 3
    77 75 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.654842041404542 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.110087245014626 0
    78 76 2 0
    79 77 1 1 3
    80 78 7 3 1 1 0
    81 79 1 7 3
    82 80 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.843814640262435 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.072979011325799 0
    83 81 2 0
    84 82 1 1 3
    85 83 7 3 1 1 0
    86 84 1 7 3
    87 85 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.46586944254665 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.137983510144288 0
    88 86 2 0
    89 87 1 1 3
    90 88 7 3 1 1 0
    91 89 1 7 3
    92 90 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.371383143117704 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.148059595963296 0
    93 91 2 0
    94 92 1 1 3
    95 93 7 3 1 1 0
    96 94 1 7 3
    97 95 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 9.2375475499703512 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.159606831661378 0
    98 96 2 0
    99 97 1 1 3
    100 98 7 3 1 1 0
    101 99 1 7 3
    102 100 4 0 3 0 10.986545644179802 12.112387696395468 9.4486299428946161 1 3 0 12.524461345464985 9.4486299428946161 9.4486299428946161 1 3 0 10.986545644179802 10.336555493148195 10.087924244830866 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 -56.163216433825362 0
    103 101 1 0
    104 102 7 0 1 0 0
    105 103 1 0 3 0 10.986545644179802 10.336555493148195 10.276896843688759 7 -53.746780657300775 0
     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 3 7 3 1 0 0 1 0 0 0 0 0 0 0 1 7 3 0 1 0 0 0 0 4 0 0 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 0 0 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0 2 0 1 1 3 7 3 1 1 0 1 7 3 4 0 3 0 10.98686689759786 12.113143586790898 9.4486299428946161 1 1 3 0 12.525103852301104 9.4486299428946161 9.4486299428946161 1 1 3 0 10.98686689759786 10.336801157526709 10.181843626463237 7 7 3 0 9.4486299428946161 9.4486299428946161 9.4486299428946161 1 1 -56.200156671965573 0
Note: See TracChangeset for help on using the changeset viewer.