source: src/FunctionApproximation@ 6cfb22a

Fix_FitPotential_needs_atomicnumbers
Name Size Rev Age Author Last Change
../
unittests c93e58   9 years FrederikHeber FIX: TrainingData used charges instead of atomic numbers to recognize …
Subgraph ddb998   9 years FrederikHeber tempcommit: Renamed PotentialSubgraph -> PotentialGraph.
writeDistanceEnergyTable.hpp 2.1 KB 04cc7e   13 years FrederikHeber Added pretty printer for distance-energy tables. - added …
TrainingData.hpp 4.7 KB e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
TrainingData.cpp 7.4 KB 6cfb22a   9 years FrederikHeber ATTEMPT: TrainingData::operator() needs to supply …
Makefile.am 3.7 KB ddb998   9 years FrederikHeber tempcommit: Renamed PotentialSubgraph -> PotentialGraph.
FunctionModel.hpp 6.3 KB e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
FunctionArgument.hpp 3.8 KB fdd789   9 years FrederikHeber Added bonded flag to argument_t.
FunctionArgument.cpp 1.5 KB fdd789   9 years FrederikHeber Added bonded flag to argument_t.
FunctionApproximation.hpp 7.5 KB b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
FunctionApproximation.cpp 13.9 KB b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Extractors.hpp 5.7 KB ddb998   9 years FrederikHeber tempcommit: Renamed PotentialSubgraph -> PotentialGraph.
Extractors.cpp 18.9 KB fc08c7   9 years FrederikHeber ATTEMPT: Tried to add all subgraph in graph finding to …
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