source: src@ c9db50

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 Candidate_v1.7.0 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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unittests 4d4caf   12 years FrederikHeber DISTFIX: Did not delete csv files PartialNucleiChargeFitterUnitTest …
UIElements cb32aa   12 years FrederikHeber DISTFIX: libMolecuilderFragmentationAutomation.la was included without …
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
Tesselation 27888f   12 years FrederikHeber Using Normals from tesselated surface instead of from Shapes. - …
Shapes 00eda9   12 years FrederikHeber Added ShapeFactory::isBaseShape() to discern between BaseShapes. - …
RandomNumbers 214240   13 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Python 57388c9   12 years FrederikHeber FIX: Test on skipping load/store session from python script was wrong …
Potentials f0964c   12 years FrederikHeber QtHomologyList also observes PotentialRegistry. - PotentialRegistry …
Parser 4b10fd   12 years FrederikHeber XmlParser::load() now gives each different charge a different element. …
Parameters 9e4655   12 years FrederikHeber Added sessiontype option to StoreSessionAction. - added …
LinkedCell 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Jobs b47f9c   12 years FrederikHeber FIX: WindowGrid_converter::addWindowOntoGrid() never used …
Helpers adb51ab   12 years FrederikHeber FragmentationAction stores cycles to file and in …
Graph ec7511   12 years FrederikHeber FIX: CyclicStructureAnalysis falsely used DFS, skipped some cycles. - …
FunctionApproximation bf1d1b   12 years FrederikHeber HomologyContainer now stores full struct as value to HomologyGraph …
Fragmentation eddab7   12 years FrederikHeber FIX: getSummedShortRangeResults() usage of typename incompatible with …
Filling 353326   12 years FrederikHeber FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - …
Element 76096d   12 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
Dynamics bcb593   12 years FrederikHeber FIX: VerletIntegrationAction now assumes forces have just been …
documentation 48d20d   13 years FrederikHeber Added new action FitPotentialAction to fit empirical potentials. - …
Descriptors 353326   12 years FrederikHeber FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - …
Bond 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Atom fb9f6d   12 years FrederikHeber FIX: GraphNode's operator<<() omitted commata between components.
Analysis 40ec38   12 years FrederikHeber FIX: AnalysisBondsUnitTest did not check numbers numerically.
Actions 9bac15   12 years FrederikHeber FIX: MolecularDynamicsAction needs to clear fragment results after …
WorldTime.hpp 2.0 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
WorldTime.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 16.6 KB ​ 2a8731   12 years FrederikHeber World now has channel TimeChanged. - FIX: SetWorldTimeAction uses now …
World.cpp 24.3 KB ​ 126867   12 years FrederikHeber Actions no longer register themselves, ActionQueue::addAction() …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
Server.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
poolworker.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
MoleculeListClass.hpp 1.4 KB ​ dcbb5d   13 years FrederikHeber REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
moleculelist.cpp 21.9 KB ​ 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.cpp 3.8 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
molecule_geometry.cpp 18.2 KB ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule.hpp 9.5 KB ​ aeb694   12 years FrederikHeber Added molecule::getBoundingShape() (renamed old to ...Sphere()). - …
molecule.cpp 38.0 KB ​ aeb694   12 years FrederikHeber Added molecule::getBoundingShape() (renamed old to ...Sphere()). - …
Makefile.am 17.2 KB ​ 87ec81   12 years FrederikHeber ShapeFactory removed from libMolecuilderShapes. - Factory is right …
IdPool_policy.hpp 1.0 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ 5a4cbc   14 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Formula.hpp 4.0 KB ​ 47ed3d   14 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
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 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 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 …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
controller_MPQCCommandJob.cpp 13.9 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
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.cpp 1.2 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   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
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 …
cleanUp.hpp 354 bytes ​ 567357   14 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 6.2 KB ​ 6367dd   12 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
builder_init.hpp 329 bytes ​ b5d38d   14 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder_init.cpp 5.1 KB ​ 7e3f11a   12 years FrederikHeber Moved PythonScripting into own folder and created convenience library. …
builder.cpp 1.5 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
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.hpp 4.6 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box.cpp 12.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
AtomIdSet.hpp 1.9 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
AtomIdSet.cpp 6.0 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
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