source: src@ 40fe06

FitPartialCharges_GlobalError
Name Size Rev Age Author Last Change
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Actions fa2c89   8 years FrederikHeber Added calculation of l2 error of fitted charges against each …
Analysis cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
Atom 4ecb2d   8 years FrederikHeber Moved LinearAlgebra sub-package into ThirdParty folder. - needed to …
Bond 2edf77   9 years FrederikHeber DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. - …
Descriptors cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
documentation c5e75f3   8 years FrederikHeber ParticleType_t is now an unsigned int. - this allows direct use of …
Dynamics 7f833c   10 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 3b1c36   9 years FrederikHeber Entered HBondDistance results from VSpeShape into elements_db. - we …
Filling cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
Fragmentation a3d08c   8 years FrederikHeber Extracted VMGFragmentController::getFullPositions().
FunctionApproximation 4ecb2d   8 years FrederikHeber Moved LinearAlgebra sub-package into ThirdParty folder. - needed to …
Graph cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
Helpers 143263   9 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
Jobs ef7b4b   8 years FrederikHeber ENABLEFIX: disable-jobmarket is now working. - needed to add …
LinkedCell cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
Parameters c4c113   8 years FrederikHeber FIX: Value_elements was broken from copy&paste. - inclusion guard was …
Parser fed1ae   8 years FrederikHeber FIX: Removed Parameters' headers from libmolecuilderparser's. - this …
Potentials 9afdef   8 years FrederikHeber WARNFIX: PartialNucleiChargeFitter::PartialNucleiChargeFitter has …
Python a963cf   9 years FrederikHeber executePythonScriptFile() calls executePythonScript() now.
RandomNumbers 0ee9cb3   8 years FrederikHeber FIX: Removed multiple instances of libmolecuilder_config.h in …
Shapes 0ee9cb3   8 years FrederikHeber FIX: Removed multiple instances of libmolecuilder_config.h in …
Tesselation cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
Thermostats f73351   11 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 917c46   8 years FrederikHeber FIX: Gui tests would not abort if an intermediate action failed. - as …
unittests cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
AtomIdSet.cpp 6.3 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.hpp 2.0 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Box.cpp 12.2 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
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 ​ 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 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
builder_init.cpp 5.4 KB ​ d32f60   8 years FrederikHeber FIX: Corrected copyright year to current one.
builder_init.hpp 327 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.4 KB ​ 69682a   8 years FrederikHeber LinearAlgebra's static Vectors are now ignore Memory::ignore()'d …
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   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 13.9 KB ​ 7537d1   9 years FrederikHeber Removing setting net force to zero and setting hasForce to true.
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. - …
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 ​ 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 …
Makefile.am 15.5 KB ​ 7672284   8 years FrederikHeber FIX: install target now works with multiple threads. - the problem …
molecule.cpp 46.8 KB ​ 1c9eb8   9 years FrederikHeber FIX: molecule::SetNameFromFilename did not notify about …
molecule.hpp 14.2 KB ​ 67c4ea   9 years FrederikHeber FIX: molecule returned BondCount twice as large.
molecule_geometry.cpp 17.6 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
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() …
MoleculeObserver.cpp 1.7 KB ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
MoleculeObserver.hpp 896 bytes ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
poolworker.cpp 1.7 KB ​ 0b738b   8 years FrederikHeber ENABLEFIX: Fixes to vmg and jobmarket enables. - …
Server.cpp 1.4 KB ​ 1b01e9   12 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
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 32.2 KB ​ 0249ce   8 years FrederikHeber FIX: Pop..Action need to check whether stack is actually non-empty. - …
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 ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
  • Property mode set to 040000
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