source: src@ da2d5c

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 276ac6   12 years FrederikHeber FIX: ExportGraph_ToFiles needs to know about hydrogen treatment to not …
Analysis 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Atom d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
Bond 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
Descriptors 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
documentation 201199   12 years FrederikHeber DOCU: Added documentation explaining purpose of potentials.
Dynamics 4882d5   12 years FrederikHeber Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
Element 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Filling 0e2e6c   12 years FrederikHeber DEBUG: Checked that RandomInserter does its job correctly (correct undo).
Fragmentation 863456   12 years FrederikHeber Small changes to printAtomMask().
FunctionApproximation da2d5c   12 years FrederikHeber Removed parameter charges from getFragmentSpecificExtractor().
Graph 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
Helpers 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Jobs c91572   12 years FrederikHeber DOCUFIX: Replaced \text by \mathrm in some formulas.
LinkedCell 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Parameters cf1d82   12 years FrederikHeber Parameter now contains Value, not inherits. - added several function …
Parser 1f3b2a   12 years FrederikHeber FIX: double inclusion prevention of Parser/exceptions corrected.
Potentials da2d5c   12 years FrederikHeber Removed parameter charges from getFragmentSpecificExtractor().
RandomNumbers 7edb2c   12 years FrederikHeber RandomNumbers and Shapes are now (installed) shared not convenience …
Shapes 2defa9   12 years FrederikHeber FIX: (ShapeFactory) wrong test for trivial rotations
Tesselation c29c0a   12 years FrederikHeber FIX: triangleintersectionlist suffered numerical instabilities. - if …
Thermostats 5251af   12 years FrederikHeber FIX: ThermoStatContainer generated a default thermostat but did not …
UIElements 37e910   12 years FrederikHeber FIX: Qt3D changed cylinder offset to barimetric center. - this caused …
unittests 6efcae   12 years FrederikHeber SerializablePotential is new type to be stored in PotentialRegistry. …
AtomIdSet.cpp 5.8 KB 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomIdSet.hpp 1.8 KB 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
Box.cpp 12.1 KB 94d5ac6   12 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_BoundaryConditions.cpp 7.3 KB 94d5ac6   12 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 1.5 KB 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
builder_init.cpp 5.1 KB 14de8e1   12 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
builder_init.hpp 329 bytes b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
cleanUp.cpp 5.5 KB ff9e5a   12 years FrederikHeber Refactoring: AllAtomsInsideVolumeAction uses ShapeRegistry - …
cleanUp.hpp 354 bytes 567357   13 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
config.cpp 1.8 KB 94d5ac6   12 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   12 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   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_MPQCCommandJob.cpp 13.8 KB 8b58ac   12 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
controller_MPQCCommandJob.hpp 1.1 KB 856d05   12 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes 856d05   12 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
Formula.cpp 15.1 KB 94d5ac6   12 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 …
LevMartester.cpp 14.3 KB da2d5c   12 years FrederikHeber Removed parameter charges from getFragmentSpecificExtractor().
Makefile.am 17.5 KB 4d4ef8   12 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
molecule.cpp 36.9 KB 4e904b   12 years FrederikHeber Removed atom::IsInShape(). - this makes libMolecuilderAtom not depend …
molecule.hpp 9.0 KB 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule_geometry.cpp 18.2 KB 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule_graph.cpp 13.2 KB 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
MoleculeLeafClass.cpp 3.8 KB 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.hpp 1.1 KB 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
moleculelist.cpp 21.9 KB 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
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 …
PythonScripting.hpp 4.4 KB 14de8e1   12 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
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   14 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 23.0 KB 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
World.hpp 15.6 KB 992bd5   13 years ankele fixed some typoes in comments
World_calculations.hpp 743 bytes 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.2 KB 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
WorldTime.hpp 2.0 KB 040a5c   13 years FrederikHeber WorldTime is now Observable. - this is required for the …
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