source: src/Jobs@ 105b72

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
Name Size Rev Age Author Last Change
../
Grid c91572   12 years FrederikHeber DOCUFIX: Replaced \text by \mathrm in some formulas.
unittests 4bc75d   12 years FrederikHeber Renamed files MPQCCommandJob_MPQCData -> MPQCData.
InterfaceVMGDebugGridJob.cpp 3.0 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
InterfaceVMGDebugGridJob.hpp 1.2 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
InterfaceVMGJob.cpp 12.2 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
InterfaceVMGJob.hpp 1.6 KB ​ c91572   12 years FrederikHeber DOCUFIX: Replaced \text by \mathrm in some formulas.
Makefile.am 1.9 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
MPQCCommandJob.cpp 5.5 KB ​ a9558f   12 years FrederikHeber Restructured MPQCData, added times, and nuclear repulsion energy. - …
MPQCCommandJob.hpp 1.8 KB ​ 4bc75d   12 years FrederikHeber Renamed files MPQCCommandJob_MPQCData -> MPQCData.
MPQCCommandJob_binding.hpp 574 bytes ​ 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
MPQCData.cpp 2.9 KB ​ 4aee30   12 years FrederikHeber Timings of MPQCJob are now gathered for total and for the gathering …
MPQCData.hpp 2.9 KB ​ 4aee30   12 years FrederikHeber Timings of MPQCJob are now gathered for total and for the gathering …
MPQCData_printKeyNames.hpp 2.4 KB ​ 4aee30   12 years FrederikHeber Timings of MPQCJob are now gathered for total and for the gathering …
MPQCDataFused.hpp 1.2 KB ​ 4aee30   12 years FrederikHeber Timings of MPQCJob are now gathered for total and for the gathering …
MPQCDataMap.hpp 4.3 KB ​ 4aee30   12 years FrederikHeber Timings of MPQCJob are now gathered for total and for the gathering …
MPQCJob.cpp 2.2 KB ​ 3d9a8d   12 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
MPQCJob.hpp 1.4 KB ​ 3d9a8d   12 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
MPQCJob_binding.hpp 612 bytes ​ 3d9a8d   12 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
VMGData.cpp 1.3 KB ​ 2bc560   12 years FrederikHeber Added VMGData as container for data returned from VMGJob::Work().
VMGData.hpp 1.1 KB ​ 2bc560   12 years FrederikHeber Added VMGData as container for data returned from VMGJob::Work().
VMGData_printKeyNames.hpp 2.2 KB ​ 67fec1   12 years FrederikHeber Changed VMGDataMap to contain entries for electron, nuclei, and total …
VMGDataFused.hpp 920 bytes ​ 67fec1   12 years FrederikHeber Changed VMGDataMap to contain entries for electron, nuclei, and total …
VMGDataMap.hpp 2.0 KB ​ 67fec1   12 years FrederikHeber Changed VMGDataMap to contain entries for electron, nuclei, and total …
VMGDebugGridJob.cpp 4.4 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
VMGDebugGridJob.hpp 1.6 KB ​ 238868   12 years FrederikHeber Added VMGDebugGridJob that just prints given sampled grid as VTK grid. …
VMGDebugGridJob_binding.hpp 589 bytes ​ 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
VMGJob.cpp 6.7 KB ​ 8f3cdd   12 years FrederikHeber Adapted VMGJob and its Interface to new non-zero window use. - we …
VMGJob.hpp 3.4 KB ​ e089fb   12 years FrederikHeber Moved particle arrays into a new struct in VMGJob. - also the docu …
VMGJob_binding.hpp 629 bytes ​ 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
WindowGrid_converter.cpp 10.6 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
WindowGrid_converter.hpp 1.1 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
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