Changeset edecba


Ignore:
Timestamp:
Jul 6, 2012, 10:18:48 AM (13 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:
c1d78c
Parents:
103eb8
git-author:
Frederik Heber <heber@…> (05/18/12 13:09:36)
git-committer:
Frederik Heber <heber@…> (07/06/12 10:18:48)
Message:

Added Action to use the JobMarket for FragmentationAutomation.

Files:
4 added
6 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r103eb8 redecba  
    110110        (SelectionAtomByOrder) \
    111111        (FragmentationFragmentation) \
     112  (FragmentationFragmentationAutomation) \
    112113        (FillRegularGrid) \
    113114        (FillSphericalSurface)

  • src/Actions/Makefile.am

    r103eb8 redecba  
    191191
    192192FRAGMENTATIONACTIONSOURCE = \
    193   Actions/FragmentationAction/FragmentationAction.cpp
     193  Actions/FragmentationAction/FragmentationAction.cpp \
     194  Actions/FragmentationAction/FragmentationAutomationAction.cpp
    194195FRAGMENTATIONACTIONHEADER = \
    195   Actions/FragmentationAction/FragmentationAction.hpp
     196  Actions/FragmentationAction/FragmentationAction.hpp \
     197  Actions/FragmentationAction/FragmentationAutomationAction.hpp
    196198FRAGMENTATIONACTIONDEFS = \
    197   Actions/FragmentationAction/FragmentationAction.def
     199  Actions/FragmentationAction/FragmentationAction.def \
     200  Actions/FragmentationAction/FragmentationAutomationAction.def
    198201
    199202GRAPHACTIONSOURCE = \

  • src/UIElements/Makefile.am

    r103eb8 redecba  
    280280        libMolecuilderHelpers.la \
    281281        libMolecuilderElement.la \
     282        libMolecuilderJobs.la \
    282283        $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
    283284        libMolecuilderRandomNumbers.la \
     285        $(top_builddir)/JobMarket/src/JobMarket/libJobMarketController.la \
    284286        $(top_builddir)/JobMarket/src/JobMarket/libJobMarket.la \
    285287        ${CodePatterns_LIBS} \

  • tests/Python/AllActions/options.dat

    r103eb8 redecba  
    7070fill-void       "water.data"
    7171fill-void       "water.xyz"
     72fragment-executable     "mpqc"
     73fragment-jobs   "Job00.in"
    7274fragment-molecule       "./"
     75fragment-path   "test/"
    7376id-mapping      "1"
    7477input   "test.data"
    … …  
    160163select-molecules-by-formula     "H2O"
    161164select-molecules-by-name        "water"
     165server-address  "127.0.0.1"
     166server-port     "1026"
    162167set-boundary-conditions "Wrap, Wrap, Wrap"
    163168set-parser-parameters   "basis = 4-31G"

  • tests/regression/Fragmentation/testsuite-fragmentation.at

    r103eb8 redecba  
    1212# check whether mpqc jobs work
    1313m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at])
     14
     15# check whether molecuilder may act as controller
     16m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at])

  • tests/regression/Makefile.am

    r103eb8 redecba  
    7575        $(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
    7676        $(srcdir)/Fragmentation/testsuite-fragmentation.at \
     77        $(srcdir)/Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at \
    7778        $(srcdir)/Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at \
    7879        $(srcdir)/Fragmentation/Automation/testsuite-fragmentation-automation-stand-in-mpqc.at \
Note: See TracChangeset for help on using the changeset viewer.