source: src@ a4dee7

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
Name Size Rev Age Author Last Change
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Actions d8255b   10 years FrederikHeber FIX: ActionQueue would not set LastActionOk to false on general exception.
Analysis 833b15   11 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
Atom c26617   10 years FrederikHeber Undoing atom/molecule removal will also recreate bonds. - TESTFIX: …
Bond c26617   10 years FrederikHeber Undoing atom/molecule removal will also recreate bonds. - TESTFIX: …
Descriptors 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
documentation 8544b32   10 years FrederikHeber DOCU: Added extensive explanation how convexization works. - updated …
Dynamics 7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Filling df9f20   11 years FrederikHeber Refactored FillSurfaceAction to also use FillerPreparators. - added …
Fragmentation 0241c5   10 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
FunctionApproximation 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Graph 0763ce   10 years FrederikHeber Added BondGraph::checkBondDegree, FragmentationAction only resets …
Helpers adb51ab   12 years FrederikHeber FragmentationAction stores cycles to file and in …
Jobs 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
LinkedCell 8cc22f   11 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
Parameters 043598   10 years FrederikHeber Replaced all std::string by ParameterPair where used as ("key = …
Parser 910a5d   10 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
Potentials 423449   10 years FrederikHeber DISTFIX: POTENTIALSOURCES was overwritten, not added to.
Python 2cf12a   10 years FrederikHeber Split executePythonScript into file and string script option. - as …
RandomNumbers 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Shapes 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Tesselation 5f7b95   10 years FrederikHeber Convex-envelope has debug parameter DoOutputEveryStep. - this writes …
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements a4dee7   10 years FrederikHeber tempcommit: Attempt to replace QtElementList::refill() by faster …
unittests 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
AtomIdSet.cpp 6.0 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
AtomIdSet.hpp 1.9 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
Box.cpp 12.1 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box.hpp 4.6 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box_BoundaryConditions.cpp 7.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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 5.1 KB ​ 15e197   10 years FrederikHeber Command-line arguments are passed to QApplication inside QtUIFactory.
builder_init.hpp 328 bytes ​ 415ddd   11 years FrederikHeber ActionQueue now contains a run thread. - otherwise the progress bar …
cleanUp.cpp 7.5 KB ​ 96c7d2   11 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
cleanUp.hpp 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
config.cpp 1.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
controller.cpp 1.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_AddOn_MPQCCommandJob.cpp 1.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_MPQCCommandJob.cpp 13.9 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
Formula.cpp 15.1 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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 ​ 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
molecule.cpp 40.1 KB ​ 6b6959   10 years FrederikHeber Molecule has new channel FormulaChanged used by specific QtMoleculeItem.
molecule.hpp 10.0 KB ​ 6b6959   10 years FrederikHeber Molecule has new channel FormulaChanged used by specific QtMoleculeItem.
molecule_geometry.cpp 17.3 KB ​ 8cc22f   11 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeLeafClass.cpp 3.7 KB ​ a7aebd   10 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
moleculelist.cpp 21.9 KB ​ 910a5d   10 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
MoleculeListClass.hpp 1.4 KB ​ dcbb5d   12 years FrederikHeber REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
poolworker.cpp 1.4 KB ​ 1b01e9   12 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
Server.cpp 1.4 KB ​ 1b01e9   12 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
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   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 27.6 KB ​ 748318   10 years FrederikHeber FIX: World does not sign on to molecule changes.
World.hpp 16.9 KB ​ c1d837   10 years FrederikHeber FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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