source: src/Jobs@ ef7b4b

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation 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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction 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 cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
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 5.9 KB ​ ef7b4b   8 years FrederikHeber ENABLEFIX: disable-jobmarket is now working. - needed to add …
mpqc_extract.cc 21.9 KB ​ fbf005   8 years FrederikHeber HUGE: Extracted libmolecuilder_mpqc that is now linked to poolworker. …
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 2.4 KB ​ cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
MPQCJob.hpp 1.8 KB ​ ec1aae   8 years FrederikHeber FIX: MPQCData now correctly checks sampled_grid to be cubic.
MPQCJob_binding.hpp 612 bytes ​ 3d9a8d   12 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
MPQCJob_Work.cpp 4.6 KB ​ ef7b4b   8 years FrederikHeber ENABLEFIX: disable-jobmarket is now working. - needed to add …
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 12.1 KB ​ 336da8   8 years FrederikHeber WindowGrid_converter's refactored a bit with …
WindowGrid_converter.hpp 1.5 KB ​ 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
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