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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Rev |
Age
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Author
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Last Change |
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../
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unittests
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8e84fe
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12 years
|
FrederikHeber |
Moved ...Data and all related classes into new subfolder Containers.
…
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InterfaceVMGDebugGridJob.cpp
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3.0 KB
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b123a5
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12 years
|
FrederikHeber |
Shifted functions to add window onto grid into own namespace.
- …
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InterfaceVMGDebugGridJob.hpp
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1.3 KB
|
fbf143
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12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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InterfaceVMGJob.cpp
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12.7 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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InterfaceVMGJob.hpp
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2.0 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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Makefile.am
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1.6 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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|
MPQCCommandJob.cpp
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5.5 KB
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a9558f
|
12 years
|
FrederikHeber |
Restructured MPQCData, added times, and nuclear repulsion energy.
- …
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MPQCCommandJob.hpp
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1.8 KB
|
fbf143
|
12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
|
|
MPQCCommandJob_binding.hpp
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574 bytes
|
4d4ef8
|
12 years
|
FrederikHeber |
FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker.
…
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MPQCJob.cpp
|
2.3 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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MPQCJob.hpp
|
1.7 KB
|
6ff62c
|
12 years
|
FrederikHeber |
Added DoValenceOnly has new option to FragmentationAutomationAction.
…
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MPQCJob_binding.hpp
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612 bytes
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3d9a8d
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12 years
|
FrederikHeber |
SamplingGrid has no more size parameter but an end array.
- this …
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VMGDebugGridJob.cpp
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4.4 KB
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b123a5
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12 years
|
FrederikHeber |
Shifted functions to add window onto grid into own namespace.
- …
|
|
VMGDebugGridJob.hpp
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1.7 KB
|
fbf143
|
12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
|
|
VMGDebugGridJob_binding.hpp
|
589 bytes
|
4d4ef8
|
12 years
|
FrederikHeber |
FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker.
…
|
|
VMGJob.cpp
|
7.2 KB
|
5aaa43
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12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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VMGJob.hpp
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4.0 KB
|
e2925fd
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12 years
|
FrederikHeber |
Split long-range calculations into two parts to overcome E-N-potential …
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VMGJob_binding.hpp
|
629 bytes
|
4d4ef8
|
12 years
|
FrederikHeber |
FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker.
…
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|
WindowGrid_converter.cpp
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10.6 KB
|
5aaa43
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12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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WindowGrid_converter.hpp
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1.1 KB
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b123a5
|
12 years
|
FrederikHeber |
Shifted functions to add window onto grid into own namespace.
- …
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