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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analyzer.cpp
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23.4 KB
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7f3b9d
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17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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atom.cpp
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2.6 KB
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6d35e4
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17 years
|
FrederikHeber |
AtomStackClass -> template <typename T> StackClass<T> change in new …
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bond.cpp
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3.9 KB
|
14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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builder.cpp
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48.3 KB
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fedd5f
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17 years
|
FrederikHeber |
main(): periode is not printed anymore after parsing cmd options, …
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config.cpp
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57.6 KB
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4b4d65
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17 years
|
FrederikHeber |
for bigger molecules listing of found keywords slows things done (yet, …
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datacreator.cpp
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21.0 KB
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7f3b9d
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17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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datacreator.hpp
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3.3 KB
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14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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defs.hpp
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2.4 KB
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0329bf
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17 years
|
FrederikHeber |
new define LocalPath being the local path for pointers to set to (like …
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element.cpp
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1.4 KB
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27c6be
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17 years
|
FrederikHeber |
Some sensible starting values for element class construct
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elements.db
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4.4 KB
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14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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graph.cpp
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266 bytes
|
14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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Hbondangle.db
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144 bytes
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14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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Hbonddistance.db
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170 bytes
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14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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helpers.cpp
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5.2 KB
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4ba4a7
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17 years
|
FrederikHeber |
BUGFIX: single letter FragmentNumbers gave "\n" as return string.
…
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helpers.hpp
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8.2 KB
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1f6422
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17 years
|
FrederikHeber |
<string.h> needed for strncat and companions for gcc-4.3.0
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joiner.cpp
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5.3 KB
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cf2de5
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17 years
|
FrederikHeber |
one lousy space added
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Makefile.am
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692 bytes
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95078c
|
17 years
|
FrederikHeber |
AM_CFLAGS thrown out as warnings are added to CFLAGS in …
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moleculelist.cpp
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23.2 KB
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5e4058
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17 years
|
FrederikHeber |
OutputConfigForListOfFragments(): return of …
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molecules.cpp
|
186.9 KB
|
9a1b84
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17 years
|
FrederikHeber |
BUGFIX: line.erase() threw exception with illegal line end
Found by …
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molecules.hpp
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17.2 KB
|
a251a3
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17 years
|
FrederikHeber |
molecule::CreateAdjacencyList() now needs IsAngstroem as parameter
…
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orbitals.db
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41 bytes
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14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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parser.cpp
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24.3 KB
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7f3b9d
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17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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parser.hpp
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2.8 KB
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6097ea
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17 years
|
FrederikHeber |
ParseMatrix(): char * to string, Contains() hat KeySetContainer:: …
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periodentafel.cpp
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9.2 KB
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6b33de
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17 years
|
FrederikHeber |
LoadPeriodentafel() mixup of cat and cpy orders prevented loading of …
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stackclass.hpp
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9.0 KB
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7f3b9d
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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valence.db
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1.5 KB
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14de469
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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vector.cpp
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23.1 KB
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7f3b9d
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17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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vector.hpp
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1.8 KB
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342f33f
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17 years
|
FrederikHeber |
new header file for the vector class, new operators +=,*=,*,+
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verbose.cpp
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1.7 KB
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7f3b9d
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17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
|
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