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
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Name
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Size
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Age
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Author
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../
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unittests
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fbf143
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12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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createMatrixNrLookup.cpp
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1.9 KB
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fbf143
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12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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createMatrixNrLookup.hpp
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717 bytes
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fbf143
|
12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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extractJobIds.hpp
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795 bytes
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fbf143
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12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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FragmentationChargeDensity.cpp
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3.5 KB
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5c867e
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12 years
|
FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
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FragmentationChargeDensity.hpp
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2.2 KB
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fbf143
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12 years
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FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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FragmentationLongRangeResults.cpp
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11.5 KB
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e2925fd
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12 years
|
FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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FragmentationLongRangeResults.hpp
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4.2 KB
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5281ff
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12 years
|
FrederikHeber |
REFACTOR: extracted initLookups() in FragmentationLongRangeResults and …
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FragmentationResultContainer.cpp
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4.0 KB
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a3427f
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12 years
|
FrederikHeber |
Split FragmentationAutomationAction into calculation and analysis.
- …
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FragmentationResultContainer.hpp
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3.8 KB
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55e1bc
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12 years
|
FrederikHeber |
FragmentationResultContainer is serializable.
- …
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FragmentationShortRangeResults.cpp
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4.1 KB
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5281ff
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12 years
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FrederikHeber |
REFACTOR: extracted initLookups() in FragmentationLongRangeResults and …
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FragmentationShortRangeResults.hpp
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3.3 KB
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5281ff
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12 years
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FrederikHeber |
REFACTOR: extracted initLookups() in FragmentationLongRangeResults and …
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Makefile.am
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4.3 KB
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214240
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12 years
|
FrederikHeber |
FIX: Most of the includedirs were wrongly set.
- each just needs to …
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MPQCData.cpp
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3.0 KB
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6ff62c
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12 years
|
FrederikHeber |
Added DoValenceOnly has new option to FragmentationAutomationAction.
…
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MPQCData.hpp
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3.4 KB
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6ff62c
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12 years
|
FrederikHeber |
Added DoValenceOnly has new option to FragmentationAutomationAction.
…
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MPQCData_printKeyNames.hpp
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2.6 KB
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a3fc46
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12 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
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MPQCDataFused.hpp
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1.3 KB
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5c867e
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12 years
|
FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
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MPQCDataMap.hpp
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4.4 KB
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5c867e
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12 years
|
FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
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VMGData.cpp
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1.4 KB
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e2925fd
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12 years
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FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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VMGData.hpp
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1.3 KB
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e2925fd
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12 years
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FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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VMGData_printKeyNames.hpp
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2.5 KB
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e2925fd
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12 years
|
FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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VMGDataFused.hpp
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1006 bytes
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e2925fd
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12 years
|
FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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VMGDataMap.hpp
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2.3 KB
|
e2925fd
|
12 years
|
FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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