source: src@ 70f2a1

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Name Size Rev Age Author Last Change
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Actions 3f6aac   7 years frederik.heber Added (Un)selectAtomByName. - Descriptor for AtomByName was already …
Analysis 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Atom 95b64f   7 years frederik.heber Implemented missing AtomInfo::setAtStep().
Bond 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Descriptors 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
documentation 3cfb31   7 years frederik.heber DOCU: Updated potentials.dox.
Dynamics 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Element 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Filling 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Fragmentation 7294dc   8 years frederik.heber FIX: Fixing the use of the trajectories that were changed to maps. - …
FunctionApproximation 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Geometry fd4e8c   8 years frederik.heber GeometryRegistry knows a list of protected names.
Graph 5fea7d   8 years frederik.heber FIX: boost::tuple prefix was needed for tie in boost::graph usage.
Helpers 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Jobs dde50d   8 years frederik.heber FIX: boost::serialization 1.58 introduced changes which breaks …
LinkedCell 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Parameters f79d65   8 years frederik.heber Vector(s) are now stored as strings in Querys intermediately. - they …
Parser 33af20   7 years frederik.heber TremoloParser::save() now supports multiple time steps. - TESTS: …
Potentials 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Python 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
RandomNumbers 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Shapes 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Tesselation 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Thermostats 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
UIElements 8f2f4e   7 years frederik.heber FIX: GLWorldScene::removeShape() invalidated iter before delete.
unittests 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
AtomIdSet.cpp 6.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
AtomIdSet.hpp 2.0 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Box.cpp 12.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Box.hpp 4.6 KB ​ 25aa5a   10 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box_BoundaryConditions.cpp 7.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Box_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
builder.cpp 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
builder_init.cpp 5.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
builder_init.hpp 327 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.5 KB ​ d8c6c7   8 years frederik.heber Added GeometryObject and GeometryRegistry. - GeometryObject …
cleanUp.hpp 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
config.cpp 1.8 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
controller.cpp 1.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
controller_AddOn_MPQCCommandJob.cpp 1.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
controller_MPQCCommandJob.cpp 13.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   12 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   12 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
EntityObserver.hpp 2.1 KB ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
EntityObserver_impl.hpp 1.5 KB ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
Formula.cpp 15.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Formula.hpp 4.0 KB ​ 47ed3d   13 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
IdPool.hpp 2.8 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ 5a4cbc   13 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool_policy.hpp 1.0 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Makefile.am 15.6 KB ​ d8c6c7   8 years frederik.heber Added GeometryObject and GeometryRegistry. - GeometryObject …
molecule.cpp 46.8 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
molecule.hpp 14.2 KB ​ 67c4ea   9 years FrederikHeber FIX: molecule returned BondCount twice as large.
molecule_geometry.cpp 17.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
molecule_graph.cpp 13.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MoleculeLeafClass.cpp 3.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeObserver.cpp 1.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MoleculeObserver.hpp 896 bytes ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
poolworker.cpp 1.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Server.cpp 1.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
types.hpp 482 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   14 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 33.2 KB ​ 7294dc   8 years frederik.heber FIX: Fixing the use of the trajectories that were changed to maps. - …
World.hpp 19.8 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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