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ChemTools is a collection of thermochemical tools for certain chemical and combustion applications.

License: MIT License

CMake 4.61% C++ 94.44% Python 0.96%
chemical-engineering combustion-models chemical-reactors flamelets premixed-flames

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chemtools's Issues

Additional setters needed in the Sundials-CVODE interface

Decide if setters are needed for the following CVODE functions:
CVodeSetMaxOrd
CVodeSetMaxNumSteps
CVodeSetMaxHnilWarns
CVodeSetStabLimDet
CVodeSetInitStep
CVodeSetMinStep
CVodeSetMaxStep
CVodeSetMaxErrTestFails
CVodeSetMaxNonlinIters
CVodeSetMaxConvFails
CVodeSetNonlinConvCoef

If new setters are introduced, they must work pre and post solver initialisation.

Rework parts of ODE solver

  • A class X should be passed to a solver instance as via SetUserData
  • X must inherit from a client base class encapsulating virtual user defined functions
  • X implements the necessary functions, depending on the selected strategy
  • Static wrappers are needed for these functions
static int RightHandSide( realtype const time
                          , N_Vector const state_nvec
                          , N_Vector rhs_nvec
                          , void* const user_data ) {
  ClientBase* const data = static_cast<ClientBase* const>( user_data );
  return data->RightHandSide( time
                              , N_VGetArrayPointer( state_nvec )
                              , N_VGetArrayPointer( rhs_nvec ) );
}

Additional CVODE tests

Currently a simple test for SPGMR nonlinear iterative solver is available. The remaining iterative and direct solvers must be tested.

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