Fix to build Cantera against Sundials 4.0.0 and newer

SConstruct

@@ -1038,23 +1038,29 @@ env['has_demangle'] = conf.CheckDeclaration("boost::core::demangle",
 
 import SCons.Conftest, SCons.SConf
 context = SCons.SConf.CheckContext(conf)
-ret = SCons.Conftest.CheckLib(context,
-                              ['sundials_cvodes'],
-                              header='#include "cvodes/cvodes.h"',
-                              language='C++',
-                              call='CVodeCreate(CV_BDF, CV_NEWTON);',
-                              autoadd=False,
-                              extra_libs=env['blas_lapack_libs'])
-if ret:
+
+# Check initially for Sundials<=3.2 and then for Sundials>=4.0
+for cvode_call in ['CVodeCreate(CV_BDF, CV_NEWTON);','CVodeCreate(CV_BDF);']:
+    ret = SCons.Conftest.CheckLib(context,
+                                  ['sundials_cvodes'],
+                                  header='#include "cvodes/cvodes.h"',
+                                  language='C++',
+                                  call=cvode_call,
+                                  autoadd=False,
+                                  extra_libs=env['blas_lapack_libs'])
     # CheckLib returns False to indicate success
+    if not ret:
+        if env['system_sundials'] == 'default':
+            env['system_sundials'] = 'y'
+        break
+
+# Execute if the cycle ends without 'break'
+else:
     if env['system_sundials'] == 'default':
         env['system_sundials'] = 'n'
     elif env['system_sundials'] == 'y':
         config_error('Expected system installation of Sundials, but it could '
                      'not be found.')
-elif env['system_sundials'] == 'default':
-    env['system_sundials'] = 'y'
-
 
 # Checkout Sundials submodule if needed
 if (env['system_sundials'] == 'n' and
@@ -1091,7 +1097,7 @@ if env['system_sundials'] == 'y':
 
     # Ignore the minor version, e.g. 2.4.x -> 2.4
     env['sundials_version'] = '.'.join(sundials_version.split('.')[:2])
-    if env['sundials_version'] not in ('2.4','2.5','2.6','2.7','3.0','3.1'):
+    if env['sundials_version'] not in ('2.4','2.5','2.6','2.7','3.0','3.1','3.2','4.0','4.1'):
         print("""ERROR: Sundials version %r is not supported.""" % env['sundials_version'])
         sys.exit(1)
     print("""INFO: Using system installation of Sundials version %s.""" % sundials_version)

include/cantera/numerics/CVodesIntegrator.h

@@ -51,7 +51,6 @@ class CVodesIntegrator : public Integrator
         m_maxord = n;
     }
     virtual void setMethod(MethodType t);
-    virtual void setIterator(IterType t);
     virtual void setMaxStepSize(double hmax);
     virtual void setMinStepSize(double hmin);
     virtual void setMaxSteps(int nmax);

include/cantera/numerics/Integrator.h

@@ -176,8 +176,9 @@ class Integrator
     }
 
     //! Set the linear iterator.
+    //! @deprecated Unused. To be removed after Cantera 2.5.
     virtual void setIterator(IterType t) {
-        warn("setInterator");
+        warn_deprecated("Integrator::setIterator", "To be removed after Cantera 2.5.");
     }
 
     //! Set the maximum step size

src/kinetics/ImplicitSurfChem.cpp

@@ -84,7 +84,6 @@ ImplicitSurfChem::ImplicitSurfChem(
     // numerically, and use a Newton linear iterator
     m_integ->setMethod(BDF_Method);
     m_integ->setProblemType(DENSE + NOJAC);
-    m_integ->setIterator(Newton_Iter);
     m_work.resize(ntmax);
 }
 

src/numerics/CVodesIntegrator.cpp

@@ -89,7 +89,6 @@ CVodesIntegrator::CVodesIntegrator() :
     m_type(DENSE+NOJAC),
     m_itol(CV_SS),
     m_method(CV_BDF),
-    m_iter(CV_NEWTON),
     m_maxord(0),
     m_reltol(1.e-9),
     m_abstols(1.e-15),
@@ -227,17 +226,6 @@ void CVodesIntegrator::setMaxErrTestFails(int n)
     }
 }
 
-void CVodesIntegrator::setIterator(IterType t)
-{
-    if (t == Newton_Iter) {
-        m_iter = CV_NEWTON;
-    } else if (t == Functional_Iter) {
-        m_iter = CV_FUNCTIONAL;
-    } else {
-        throw CanteraError("CVodesIntegrator::setIterator", "unknown iterator");
-    }
-}
-
 void CVodesIntegrator::sensInit(double t0, FuncEval& func)
 {
     m_np = func.nparams();
@@ -298,7 +286,11 @@ void CVodesIntegrator::initialize(double t0, FuncEval& func)
     //! Specify the method and the iteration type. Cantera Defaults:
     //!        CV_BDF  - Use BDF methods
     //!        CV_NEWTON - use Newton's method
-    m_cvode_mem = CVodeCreate(m_method, m_iter);
+    #if CT_SUNDIALS_VERSION < 40
+        m_cvode_mem = CVodeCreate(m_method, CV_NEWTON);
+    #else
+        m_cvode_mem = CVodeCreate(m_method);
+    #endif
     if (!m_cvode_mem) {
         throw CanteraError("CVodesIntegrator::initialize",
                            "CVodeCreate failed.");
@@ -412,7 +404,11 @@ void CVodesIntegrator::applyOptions()
         #if CT_SUNDIALS_VERSION >= 30
             SUNLinSolFree((SUNLinearSolver) m_linsol);
             SUNMatDestroy((SUNMatrix) m_linsol_matrix);
-            m_linsol_matrix = SUNBandMatrix(N, nu, nl, nu+nl);
+            #if CT_SUNDIALS_VERSION < 40
+                m_linsol_matrix = SUNBandMatrix(N, nu, nl, nu+nl);
+            #else
+                m_linsol_matrix = SUNBandMatrix(N, nu, nl);
+            #endif
             if (m_linsol_matrix == nullptr) {
                 throw CanteraError("CVodesIntegrator::applyOptions",
                     "Unable to create SUNBandMatrix of size {} with bandwidths "

src/numerics/IDA_Solver.cpp

@@ -446,7 +446,11 @@ void IDA_Solver::init(doublereal t0)
         #if CT_SUNDIALS_VERSION >= 30
             SUNLinSolFree((SUNLinearSolver) m_linsol);
             SUNMatDestroy((SUNMatrix) m_linsol_matrix);
-            m_linsol_matrix = SUNBandMatrix(N, nu, nl, nu+nl);
+            #if CT_SUNDIALS_VERSION < 40
+                m_linsol_matrix = SUNBandMatrix(N, nu, nl, nu+nl);
+            #else
+                m_linsol_matrix = SUNBandMatrix(N, nu, nl);
+            #endif
             if (m_linsol_matrix == nullptr) {
                 throw CanteraError("IDA_Solver::init",
                     "Unable to create SUNBandMatrix of size {} with bandwidths "

src/zeroD/ReactorNet.cpp

@@ -28,7 +28,6 @@ ReactorNet::ReactorNet() :
     // numerically, and use a Newton linear iterator
     m_integ->setMethod(BDF_Method);
     m_integ->setProblemType(DENSE + NOJAC);
-    m_integ->setIterator(Newton_Iter);
 }
 
 void ReactorNet::setInitialTime(double time)