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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4bc75d
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12 years
|
FrederikHeber |
Renamed files MPQCCommandJob_MPQCData -> MPQCData.
|
|
InterfaceVMGJob.cpp
|
4.2 KB
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d12d621
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12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
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InterfaceVMGJob.hpp
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1.0 KB
|
d12d621
|
12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
|
Makefile.am
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1.3 KB
|
8a8c8c
|
12 years
|
FrederikHeber |
Using CommMPI in VMGJob now.
- this is used instead of CommSerial as …
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MPQCCommandJob.cpp
|
5.5 KB
|
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
|
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
|
2.8 KB
|
d12d621
|
12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
|
MPQCData_printKeyNames.hpp
|
2.3 KB
|
1f66c7
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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. …
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|
MPQCDataMap.hpp
|
2.9 KB
|
e13990b
|
12 years
|
FrederikHeber |
FragmentationAutomationAction now also sums up the forces from each …
|
|
MPQCJob.cpp
|
2.2 KB
|
d12d621
|
12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
|
MPQCJob.hpp
|
1.5 KB
|
d12d621
|
12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
|
VMGJob.cpp
|
4.3 KB
|
d12d621
|
12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
|
VMGJob.hpp
|
1.9 KB
|
d12d621
|
12 years
|
FrederikHeber |
VMGJob, MPQCJob, and MPQCData now contain information how to sample …
|
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