source: src/Jobs@ d2a0f6d

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
../
unittests 4bc75d   12 years FrederikHeber Renamed files MPQCCommandJob_MPQCData -> MPQCData.
Makefile.am 1.2 KB ​ d2a0f6d   12 years FrederikHeber VMGJob can now be conditionally compiled in via --with-vmg. - …
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.
MPQCData.cpp 2.6 KB ​ adccae   12 years FrederikHeber Split MPQCData::energy_electron_repulsion into _coulomb and _exchange. …
MPQCData.hpp 2.2 KB ​ adccae   12 years FrederikHeber Split MPQCData::energy_electron_repulsion into _coulomb and _exchange. …
MPQCData_printKeyNames.hpp 2.3 KB ​ 1f66c7   12 years FrederikHeber Renamed and extracted namespace FusionKeyNames -> printKeyNames. - …
MPQCDataFused.hpp 1.0 KB ​ adccae   12 years FrederikHeber Split MPQCData::energy_electron_repulsion into _coulomb and _exchange. …
MPQCDataMap.hpp 2.9 KB ​ e13990b   12 years FrederikHeber FragmentationAutomationAction now also sums up the forces from each …
MPQCJob.cpp 2.0 KB ​ 6ca578   12 years FrederikHeber Simple use of OrthogonalSummation in FragmentationAutomationAction. - …
MPQCJob.hpp 1.1 KB ​ a9558f   12 years FrederikHeber Restructured MPQCData, added times, and nuclear repulsion energy. - …
VMGJob.cpp 1.8 KB ​ d2a0f6d   12 years FrederikHeber VMGJob can now be conditionally compiled in via --with-vmg. - …
VMGJob.hpp 1.5 KB ​ d2a0f6d   12 years FrederikHeber VMGJob can now be conditionally compiled in via --with-vmg. - …
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