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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stubs
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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AtomIdSetUnitTest.cpp
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4.6 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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AtomIdSetUnitTest.hpp
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946 bytes
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6aad6f
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13 years
|
FrederikHeber |
FIX: molecule::containsAtom() is now const and has const param, added …
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Box_BoundaryConditionsUnitTest.cpp
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6.4 KB
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94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
Box_BoundaryConditionsUnitTest.hpp
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791 bytes
|
dd067a
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13 years
|
FrederikHeber |
Add new namespace BoundaryConditions with class BCContainer.
- …
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BoxUnitTest.cpp
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80.2 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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BoxUnitTest.hpp
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1.2 KB
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99f4ee
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13 years
|
FrederikHeber |
Class Box is now also an Observable.
- it has two channels to notify …
|
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FormulaUnitTest.cpp
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10.9 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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FormulaUnitTest.hpp
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566 bytes
|
56f73b
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14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
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ListOfBondsUnitTest.cpp
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9.5 KB
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7d82a5
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12 years
|
FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
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ListOfBondsUnitTest.hpp
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1.0 KB
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c8302f3
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12 years
|
FrederikHeber |
Removed molecule::RemoveBond(s) and ::removeAtom().
- this …
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Makefile.am
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5.8 KB
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6efcae
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12 years
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FrederikHeber |
SerializablePotential is new type to be stored in PotentialRegistry.
…
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MoleculeUnitTest.cpp
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3.4 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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MoleculeUnitTest.hpp
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792 bytes
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c67ff9
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13 years
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FrederikHeber |
Added molecule::getBoundingShape() and unit test MoleculeUnitTest on …
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TestRunnerMain.cpp
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1.3 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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UnitTestMain.cpp
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1.8 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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WorldTimeUnitTest.cpp
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2.4 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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WorldTimeUnitTest.hpp
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767 bytes
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f649de
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14 years
|
FrederikHeber |
Implemented class WorldTime.
- WorldTime contains the current, …
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Property mode
set to
040000
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