source: src/Fragmentation/Automation@ 99692c

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
../
FragmentJobQueue.cpp 4.6 KB ​ a953c4   11 years FrederikHeber Using priorizing of jobs. - we now require JobMarket 1.1.4. - …
FragmentJobQueue.hpp 3.6 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Makefile.am 4.0 KB ​ 18ed8c   10 years FrederikHeber All HAVE_VMG also check for HAVE_JOBMARKET. - right now VMG is not …
MPQCCommandFragmentController.cpp 3.4 KB ​ d6a7b9   10 years FrederikHeber Specifying executable and suffix in SystemCommandJob with …
MPQCCommandFragmentController.hpp 2.6 KB ​ d6a7b9   10 years FrederikHeber Specifying executable and suffix in SystemCommandJob with …
MPQCFragmentController.cpp 2.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MPQCFragmentController.hpp 1.9 KB ​ d4eaf1   11 years FrederikHeber Renamed ResultContainer -> ReceivedResultContainer. - this belongs to …
ResultContainer.hpp 1.5 KB ​ a498c1   11 years FrederikHeber Extracted ResultContainer from ReceiveResultContainer.
ResultContainer_impl.hpp 2.3 KB ​ a498c1   11 years FrederikHeber Extracted ResultContainer from ReceiveResultContainer.
SpecificFragmentController.cpp 1.9 KB ​ d9f2b3   11 years FrederikHeber SpecificFragmentController has a ref to an updatehandler to call in …
SpecificFragmentController.hpp 2.7 KB ​ a498c1   11 years FrederikHeber Extracted ResultContainer from ReceiveResultContainer.
SpecificFragmentController_ReceiveResultContainer_impl.hpp 2.2 KB ​ a498c1   11 years FrederikHeber Extracted ResultContainer from ReceiveResultContainer.
VMGDebugGridFragmentController.cpp 1.9 KB ​ f6c19d   11 years FrederikHeber InterfaceVMGDebugJob now also uses optionally open boundary (FAS …
VMGDebugGridFragmentController.hpp 1.6 KB ​ d4eaf1   11 years FrederikHeber Renamed ResultContainer -> ReceivedResultContainer. - this belongs to …
VMGFragmentController.cpp 5.2 KB ​ ee9018   11 years FrederikHeber InterfaceVMGJob now may also use open boundary (FAS instead of CS). - …
VMGFragmentController.hpp 3.0 KB ​ d4eaf1   11 years FrederikHeber Renamed ResultContainer -> ReceivedResultContainer. - this belongs to …
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