source: src@ f6f761

Fix_FitPotential_needs_atomicnumbers
Name Size Rev Age Author Last Change
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unittests 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
UIElements 9bdbc7   9 years FrederikHeber FIX: QtFragmentList controls access to clear() and refill() via mutex.
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
Tesselation b85145   9 years FrederikHeber FIX: Tesselation::GetCircleOfSetOfPoints() did not check for exception …
Shapes 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
RandomNumbers 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Python a963cf   10 years FrederikHeber executePythonScriptFile() calls executePythonScript() now.
Potentials 2a28cd   9 years FrederikHeber FIX: RegistryDeserializer stumbled over comments.
Parser 3fb9ab   9 years FrederikHeber FIX: Preventing MPQC from using old temp files for restart. - …
Parameters 2f429e   10 years FrederikHeber Elements are now parsed as string (and tried for being int). - this …
LinkedCell f723fa   9 years FrederikHeber FIX: In debug we asserted possible deleteNode() in LinkedCell_model. …
Jobs ec1aae   9 years FrederikHeber FIX: MPQCData now correctly checks sampled_grid to be cubic.
Helpers 143263   10 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
Graph 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
FunctionApproximation b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Fragmentation ee19b7   9 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
Filling d00441   9 years FrederikHeber WARNINGFIX: Cluster::insert() unused variable in NDEBUG case.
Element 3b1c36   10 years FrederikHeber Entered HBondDistance results from VSpeShape into elements_db. - we …
Dynamics 7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
documentation 0824dd   10 years FrederikHeber Enhanced documentation for Qt constructs.
Descriptors a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
Bond 2edf77   9 years FrederikHeber DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. - …
Atom ee19b7   9 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
Analysis 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Actions f6f761   9 years FrederikHeber REFACTOR: Extracted registerPotentialIfNotPresent out of …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
WorldTime.cpp 2.1 KB ​ 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 19.8 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
World.cpp 32.2 KB ​ 0249ce   9 years FrederikHeber FIX: Pop..Action need to check whether stack is actually non-empty. - …
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 …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
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 …
MoleculeObserver.hpp 896 bytes ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
MoleculeObserver.cpp 1.7 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.cpp 3.7 KB ​ a7aebd   11 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
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 17.6 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
molecule.hpp 14.2 KB ​ 67c4ea   9 years FrederikHeber FIX: molecule returned BondCount twice as large.
molecule.cpp 46.8 KB ​ 1c9eb8   9 years FrederikHeber FIX: molecule::SetNameFromFilename did not notify about …
Makefile.am 15.8 KB ​ eb6552   10 years FrederikHeber Deleted MoleculeListClass. - finally ... some veeeery old legacy …
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   13 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   13 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 …
EntityObserver_impl.hpp 1.5 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
EntityObserver.hpp 2.1 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
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 ​ 7537d1   10 years FrederikHeber Removing setting net force to zero and setting hasForce to true.
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 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
cleanUp.cpp 7.7 KB ​ 5d8f4f   10 years FrederikHeber Added MoleculeObserver as pendant to AtomObserver for molecules.
builder_init.hpp 327 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
builder_init.cpp 5.4 KB ​ d32f60   9 years FrederikHeber FIX: Corrected copyright year to current one.
builder.cpp 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
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 ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box.cpp 12.2 KB ​ 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
AtomIdSet.hpp 2.0 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.cpp 6.3 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
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