source: src@ f6f761

Fix_FitPotential_needs_atomicnumbers
Name Size Rev Age Author Last Change
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Actions f6f761   9 years FrederikHeber REFACTOR: Extracted registerPotentialIfNotPresent out of …
Analysis 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Atom ee19b7   9 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
Bond 2edf77   9 years FrederikHeber DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. - …
Descriptors a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
documentation 0824dd   9 years FrederikHeber Enhanced documentation for Qt constructs.
Dynamics 7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 3b1c36   10 years FrederikHeber Entered HBondDistance results from VSpeShape into elements_db. - we …
Filling d00441   9 years FrederikHeber WARNINGFIX: Cluster::insert() unused variable in NDEBUG case.
Fragmentation ee19b7   9 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
FunctionApproximation b40690   9 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Graph 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Helpers 143263   10 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
Jobs ec1aae   9 years FrederikHeber FIX: MPQCData now correctly checks sampled_grid to be cubic.
LinkedCell f723fa   9 years FrederikHeber FIX: In debug we asserted possible deleteNode() in LinkedCell_model. …
Parameters 2f429e   10 years FrederikHeber Elements are now parsed as string (and tried for being int). - this …
Parser 3fb9ab   9 years FrederikHeber FIX: Preventing MPQC from using old temp files for restart. - …
Potentials 2a28cd   9 years FrederikHeber FIX: RegistryDeserializer stumbled over comments.
Python a963cf   10 years FrederikHeber executePythonScriptFile() calls executePythonScript() now.
RandomNumbers 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Shapes 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Tesselation b85145   9 years FrederikHeber FIX: Tesselation::GetCircleOfSetOfPoints() did not check for exception …
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 9bdbc7   9 years FrederikHeber FIX: QtFragmentList controls access to clear() and refill() via mutex.
unittests 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
AtomIdSet.cpp 6.3 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.hpp 2.0 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Box.cpp 12.2 KB ​ 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
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 5.4 KB ​ d32f60   9 years FrederikHeber FIX: Corrected copyright year to current one.
builder_init.hpp 327 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.7 KB ​ 5d8f4f   9 years FrederikHeber Added MoleculeObserver as pendant to AtomObserver for molecules.
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 ​ 7537d1   10 years FrederikHeber Removing setting net force to zero and setting hasForce to true.
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. - …
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   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 15.8 KB ​ eb6552   9 years FrederikHeber Deleted MoleculeListClass. - finally ... some veeeery old legacy …
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   10 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 1.4 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 …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   10 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   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 32.2 KB ​ 0249ce   9 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   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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