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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../
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unittests
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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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Eigenvalues.cpp
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3.4 KB
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eb32b6
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12 years
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FrederikHeber |
Eigenvalue summation uses two sets: added and subtracted values.
- …
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Eigenvalues.hpp
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2.1 KB
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eb32b6
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12 years
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FrederikHeber |
Eigenvalue summation uses two sets: added and subtracted values.
- …
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Fragment.cpp
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5.3 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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Fragment.hpp
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4.1 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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Histogram.cpp
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11.3 KB
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1b5a40
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12 years
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FrederikHeber |
VERBOSE: Changed verbosity of Summation process to make a lot less …
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Histogram.hpp
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6.1 KB
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5c867e
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12 years
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FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
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IndexedVectors.cpp
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4.0 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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IndexedVectors.hpp
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3.7 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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Makefile.am
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3.6 KB
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214240
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12 years
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FrederikHeber |
FIX: Most of the includedirs were wrongly set.
- each just needs to …
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SamplingGrid.cpp
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21.7 KB
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10f0cb
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12 years
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FrederikHeber |
VERBOSE: Increased verbosity level for grid printing.
- grid values …
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SamplingGrid.hpp
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12.8 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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SamplingGrid_inline.hpp
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1.8 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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SamplingGridProperties.cpp
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2.7 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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SamplingGridProperties.hpp
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2.6 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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