Ignore:
Timestamp:
May 1, 2013, 7:52:55 AM (12 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
b6b21a
Parents:
53c579
git-author:
Frederik Heber <heber@…> (03/27/13 11:26:13)
git-committer:
Frederik Heber <heber@…> (05/01/13 07:52:55)
Message:

Added DoValenceOnly has new option to FragmentationAutomationAction.

  • this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
  • Changes to MPQCData have been caught by increasing serialization version.
  • TESTFIX: Redid files for regression test AnalyseFragmentResults.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat

    r53c579 r6ff62c  
    11level   energy_total    energy_nuclear_repulsion        energy_electron_coulomb energy_electron_exchange        energy_correlation      energy_overlap  energy_kinetic  energy_hcore
    2 1       -281.2627083    94.05229509     228.3129225     -45.95236235    0       35      140.7333804     -557.6755635
    3 2       -274.276615     186.936482      317.511478      -41.99398089    0       29      137.3925185     -736.7305941
    4 3       -274.2858348    245.6161138     376.1885014     -41.98919566    0       29      137.3994392     -854.1012543
    5 4       -274.2837937    277.2407282     407.8697974     -41.99295075    0       29      137.405673      -917.4013686
    6 5       -274.2835292    296.2312348     426.875947      -41.99349257    0       29      137.4070847     -955.3972184
    7 6       -274.2835216    306.3476892     437.0003261     -41.99342776    0       29      137.4072927     -975.6381091
     21       -241.082295     80.6087734      195.689159      -39.38677329    0       30      120.6268994     -359.6236264
     32       -235.2606163    158.0468746     270.055141      -36.08957907    0       25      117.8457965     -431.4823229
     43       -235.2680429    204.9927313     316.9984475     -36.08570306    0       25      117.851241      -478.4380004
     54       -235.2665144    228.711342      340.7594654     -36.0885165     0       25      117.8558992     -502.1803018
     65       -235.266338     241.371981      353.4305227     -36.0888774     0       25      117.8568441     -514.8468262
     76       -235.2663343    246.4308225     358.49334       -36.08884479    0       25      117.8569475     -519.9077735
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