Added a unit test for the FORGE reaction system, currently just to test the convergence and not validate against a known solution

Author: azibitsker

src/reactions/geochemistry/GeochemicalSystems.hpp

@@ -22,9 +22,9 @@ namespace hpcReact
 
 namespace geochemistry
 {
-using systemTypes = std::variant< ultramaficSystemType,
-                                  carbonateSystemType,
+using systemTypes = std::variant< carbonateSystemType,
                                   carbonateSystemAllEquilibriumType,
+                                  ultramaficSystemType,
                                   forgeSystemType >;
 
 } // namespace geochemistry

src/reactions/geochemistry/unitTests/CMakeLists.txt

@@ -3,6 +3,7 @@ set( testSourceFiles
      testGeochemicalEquilibriumReactions.cpp
      testGeochemicalKineticReactions.cpp
      testGeochemicalMixedReactions.cpp
+     testForgeReactions.cpp
      )
 
 set( dependencyList hpcReact gtest )

src/reactions/geochemistry/unitTests/testForgeReactions.cpp

@@ -0,0 +1,73 @@
+/*
+ * ------------------------------------------------------------------------------------------------------------
+ * SPDX-License-Identifier: (BSD-3-Clause)
+ *
+ * Copyright (c) 2025- Lawrence Livermore National Security LLC
+ * All rights reserved
+ *
+ * See top level LICENSE files for details.
+ * ------------------------------------------------------------------------------------------------------------
+ */
+
+#include "reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp"
+#include "../GeochemicalSystems.hpp"
+
+
+using namespace hpcReact;
+using namespace hpcReact::unitTest_utilities;
+
+
+TEST( testForgeReactions, testTimeStep_forgeSystem )
+{
+  using namespace hpcReact::geochemistry;
+
+  static constexpr int numPrimarySpecies = forgeSystemType::numPrimarySpecies();
+
+  double const surfaceArea[forgeSystemType::numKineticReactions()] =
+  {
+    1.0, 1.0, 1.0, 1.0, 1.0 // SiO2(s), KAlMg3Si3O10(OH)2(s), CaAl2(SiO4)2(s), KAlSi3O8(s), Al2Si2O5(OH)4(s)
+  };
+
+  double const initialAggregateSpeciesConcentration[numPrimarySpecies] =
+  {
+    5e-08, // H+
+    8.3991e-0, // Ca+2
+    0.00014146, // Mg+2
+    0.0034061, // Na+
+    0.00020949, // K+
+    2.3494e-08, // Al+++
+    0.0016047, // HCO3-
+    0.00038069, // SO4-2
+    0.0010018, // Cl-
+    4.4047e-06 //SiO2(aq)
+  };
+
+  double const expectedSpeciesConcentrations[numPrimarySpecies] =
+  {
+    5e-08, // H+
+    8.3991e-0, // Ca+2
+    0.00014146, // Mg+2
+    0.0034061, // Na+
+    0.00020949, // K+
+    2.3494e-08, // Al+++
+    0.0016047, // HCO3-
+    0.00038069, // SO4-2
+    0.0010018, // Cl-
+    4.4047e-06 //SiO2(aq)
+  };
+
+  timeStepTest< double, true >( forgeSystem,
+                                1.e-3,
+                                10,
+                                initialAggregateSpeciesConcentration,
+                                surfaceArea,
+                                expectedSpeciesConcentrations );
+
+}
+
+int main( int argc, char * * argv )
+{
+  ::testing::InitGoogleTest( &argc, argv );
+  int const result = RUN_ALL_TESTS();
+  return result;
+}

src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp

@@ -130,7 +130,7 @@ void timeStepTest( PARAMS_DATA const & params,
             }
           };
 
-          nonlinearSolvers::newtonRaphson< numPrimarySpecies >( logPrimarySpeciesConcentration, computeResidualAndJacobian );
+          nonlinearSolvers::newtonRaphson< numPrimarySpecies >( logPrimarySpeciesConcentration, computeResidualAndJacobian, 25 );
 
           time += dt;
         }