source: src/Jobs@ c1948c

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation 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 TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
../
JobMarket 99692c   10 years FrederikHeber FIX: Preparation of temporary filename in SystemCommandJob now working …
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
ChargeSmearer.cpp 4.7 KB ​ 62d092   9 years FrederikHeber Rewrote ChargeSmearer to use visitor pattern. - this is used for …
ChargeSmearer.hpp 3.9 KB ​ 62d092   9 years FrederikHeber Rewrote ChargeSmearer to use visitor pattern. - this is used for …
InterfaceVMGDebugGridJob.cpp 3.0 KB ​ b123a5   12 years FrederikHeber Shifted functions to add window onto grid into own namespace. - …
InterfaceVMGDebugGridJob.hpp 1.3 KB ​ f6c19d   11 years FrederikHeber InterfaceVMGDebugJob now also uses optionally open boundary (FAS …
InterfaceVMGJob.cpp 14.2 KB ​ c6da5e   8 years FrederikHeber FIX: InterfaceVMGJob used box_end as end point, not as length of …
InterfaceVMGJob.hpp 2.3 KB ​ 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
Makefile.am 4.1 KB ​ cceb8c   9 years FrederikHeber Added ChargeSmearer that is only compiled for CONDVMG. - we store the …
MPQCCommandJob.cpp 5.6 KB ​ 20bb3b   9 years FrederikHeber MPQCData now also uses FragmentForces (instead of typedef …
MPQCCommandJob.hpp 2.3 KB ​ d6a7b9   10 years FrederikHeber Specifying executable and suffix in SystemCommandJob with …
MPQCCommandJob_binding.hpp 574 bytes ​ 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
MPQCJob.cpp 2.8 KB ​ 9ff818   9 years FrederikHeber MPQCJob and VMGJob contain reached and desired accuracy. - both set …
MPQCJob.hpp 1.8 KB ​ 1dfe00   11 years FrederikHeber Added inclusion switch on HAVE_JOBMARKET for files depending on …
MPQCJob_binding.hpp 612 bytes ​ 3d9a8d   12 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
VMGDebugGridJob.cpp 5.2 KB ​ f6c19d   11 years FrederikHeber InterfaceVMGDebugJob now also uses optionally open boundary (FAS …
VMGDebugGridJob.hpp 2.0 KB ​ f6c19d   11 years FrederikHeber InterfaceVMGDebugJob now also uses optionally open boundary (FAS …
VMGDebugGridJob_binding.hpp 589 bytes ​ 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
VMGJob.cpp 8.5 KB ​ 7debff   9 years FrederikHeber VMGData additionally stores absolute residual. - we check for …
VMGJob.hpp 4.6 KB ​ 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
VMGJob_binding.hpp 629 bytes ​ 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
WindowGrid_converter.cpp 14.8 KB ​ 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
WindowGrid_converter.hpp 1.5 KB ​ 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
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