perf(GridFire)

More preformance improvmnets

1. Switch to mimalloc which gave a roughly 10% improvment accross the
board
2. Use much faster compososition caching
3. Reusing work vector

build-config/meson.build

@@ -15,3 +15,7 @@ subdir('json')
 
 
 subdir('CLI11')
+
+if get_option('use_mimalloc')
+  subdir('mimalloc')
+endif

build-config/mimalloc/meson.build

@@ -0,0 +1,2 @@
+mimalloc_proj = subproject('mimalloc')
+mimalloc_dep = mimalloc_proj.get_variable('mi_dep')

meson_options.txt

@@ -9,4 +9,5 @@ option('plugin_support', type: 'boolean', value: false, description: 'Enable sup
 option('python_target_version', type: 'string', value: '3.13', description: 'Target version for python compilation, only used for cross compilation')
 option('build_c_api', type: 'boolean', value: true, description: 'compile the C API')
 option('build_tools', type: 'boolean', value: true, description: 'build the GridFire command line tools')
-option('openmp_support', type: 'boolean', value: false, description: 'Enable OpenMP support for parallelization')
+option('openmp_support', type: 'boolean', value: false, description: 'Enable OpenMP support for parallelization')
+option('use_mimalloc', type: 'boolean', value: true, description: 'Use mimalloc as the memory allocator for GridFire. Generally this is ~10% faster than the system allocator.')

src/include/gridfire/engine/engine_abstract.h

@@ -144,6 +144,7 @@ namespace gridfire::engine {
          * @param comp Composition object containing current abundances.
          * @param T9 Temperature in units of 10^9 K.
          * @param rho Density in g/cm^3.
+         * @param trust If true, indicates that the engine should trust the passed composition has already been collected.
          * @return expected<StepDerivatives<double>> containing either dY/dt and energy generation rate or a stale engine
          * error indicating that the engine must be updated
          *
@@ -154,7 +155,8 @@ namespace gridfire::engine {
         [[nodiscard]] virtual std::expected<StepDerivatives<double>, EngineStatus> calculateRHSAndEnergy(
             const fourdst::composition::CompositionAbstract &comp,
             double T9,
-            double rho
+            double rho,
+            bool trust
         ) const = 0;
     };
 

src/include/gridfire/engine/engine_graph.h

@@ -143,6 +143,7 @@ namespace gridfire::engine {
          * @param comp Composition object containing current abundances.
          * @param T9 Temperature in units of 10^9 K.
          * @param rho Density in g/cm^3.
+         * @param trust
          * @return StepDerivatives<double> containing dY/dt and energy generation rate.
          *
          * This method calculates the time derivatives of all species and the
@@ -153,7 +154,8 @@ namespace gridfire::engine {
         [[nodiscard]] std::expected<StepDerivatives<double>, engine::EngineStatus> calculateRHSAndEnergy(
             const fourdst::composition::CompositionAbstract &comp,
             double T9,
-            double rho
+            double rho,
+            bool trust
         ) const override;
 
         /**
@@ -883,6 +885,8 @@ namespace gridfire::engine {
         mutable CppAD::sparse_jac_work m_jac_work; ///< Work object for sparse Jacobian calculations.
         mutable std::vector<double> m_local_abundance_cache;
         mutable std::unordered_map<size_t, StepDerivatives<double>> m_stepDerivativesCache;
+        mutable std::unordered_map<size_t, CppAD::sparse_rcv<std::vector<size_t>, std::vector<double>>> m_jacobianSubsetCache;
+        mutable std::unordered_map<size_t, CppAD::sparse_jac_work> m_jacWorkCache;
 
         bool m_has_been_primed = false; ///< Flag indicating if the engine has been primed.
 
@@ -895,7 +899,7 @@ namespace gridfire::engine {
         std::unique_ptr<screening::ScreeningModel> m_screeningModel = screening::selectScreeningModel(m_screeningType);
 
         bool m_usePrecomputation = true; ///< Flag to enable or disable using precomputed reactions for efficiency. Mathematically, this should not change the results. Generally end users should not need to change this.
-        bool m_useReverseReactions = true; ///< Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
+        bool m_useReverseReactions = false; ///< Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
         bool m_store_intermediate_reaction_contributions = false; ///< Flag to enable or disable storing intermediate reaction contributions for debugging.
 
         BuildDepthType m_depth;

src/include/gridfire/engine/views/engine_adaptive.h

@@ -92,6 +92,7 @@ namespace gridfire::engine {
          * @param comp The current composition of the system.
          * @param T9 The temperature in units of 10^9 K.
          * @param rho The density in g/cm^3.
+         * @param trust
          * @return A StepDerivatives struct containing the derivatives of the active species and the
          *         nuclear energy generation rate.
          *
@@ -105,7 +106,8 @@ namespace gridfire::engine {
         [[nodiscard]] std::expected<StepDerivatives<double>, engine::EngineStatus> calculateRHSAndEnergy(
             const fourdst::composition::CompositionAbstract &comp,
             double T9,
-            double rho
+            double rho,
+            bool trust
         ) const override;
 
 
@@ -406,6 +408,8 @@ namespace gridfire::engine {
         /** @brief A flag indicating whether the view is stale and needs to be updated. */
         bool m_isStale = true;
 
+        mutable std::unordered_map<size_t, fourdst::composition::Composition> m_collected_composition_cache;
+
     private:
         /**
          * @brief A struct to hold a reaction and its flow rate.

src/include/gridfire/engine/views/engine_defined.h

@@ -39,6 +39,7 @@ namespace gridfire::engine {
          * @param comp A Composition object containing the current composition of the system
          * @param T9 The temperature in units of 10^9 K.
          * @param rho The density in g/cm^3.
+         * @param trust
          * @return A StepDerivatives struct containing the derivatives of the active species and the
          *         nuclear energy generation rate.
          *
@@ -47,7 +48,8 @@ namespace gridfire::engine {
         [[nodiscard]] std::expected<StepDerivatives<double>, engine::EngineStatus> calculateRHSAndEnergy(
             const fourdst::composition::CompositionAbstract &comp,
             double T9,
-            double rho
+            double rho,
+            bool trust
         ) const override;
 
         [[nodiscard]] EnergyDerivatives calculateEpsDerivatives(

src/include/gridfire/engine/views/engine_multiscale.h

@@ -97,6 +97,7 @@ namespace gridfire::engine {
          * @param comp The current composition.
          * @param T9 Temperature in units of 10^9 K.
          * @param rho Density in g/cm^3.
+         * @param trust
          * @return A `std::expected` containing `StepDerivatives<double>` on success, or a
          *         `StaleEngineError` if the engine's QSE cache does not contain a solution
          *         for the given state.
@@ -121,7 +122,8 @@ namespace gridfire::engine {
         [[nodiscard]] std::expected<StepDerivatives<double>, engine::EngineStatus> calculateRHSAndEnergy(
             const fourdst::composition::CompositionAbstract &comp,
             double T9,
-            double rho
+            double rho,
+            bool trust
         ) const override;
 
         /**
@@ -586,6 +588,7 @@ namespace gridfire::engine {
          * @param comp The input composition.
          * @param T9 Temperature in units of 10^9 K.
          * @param rho Density in g/cm^3.
+         * @param trust
          * @return A new `Composition` object with algebraic species set to their equilibrium values.
          *
          * @par Purpose
@@ -598,7 +601,7 @@ namespace gridfire::engine {
          * @pre The engine must have a valid QSE partition for the given state.
          * @throws StaleEngineError If the QSE cache misses.
          */
-        fourdst::composition::Composition getNormalizedEquilibratedComposition(const fourdst::composition::CompositionAbstract& comp, double T9, double rho) const;
+        fourdst::composition::Composition getNormalizedEquilibratedComposition(const fourdst::composition::CompositionAbstract& comp, double T9, double rho, bool trust) const;
 
         /**
          * @brief Collect the composition from this and sub engines.

src/include/gridfire/reaction/reaction.h

@@ -637,6 +637,7 @@ namespace gridfire::reaction {
 
         mutable std::optional<std::vector<fourdst::atomic::Species>> m_reactantsVec;
         mutable std::optional<std::vector<fourdst::atomic::Species>> m_productsVec;
+        mutable std::optional<std::size_t> m_hashCache = std::nullopt; ///< Cached hash value for the reaction.
 
         std::string m_sourceLabel; ///< Source label for the rate data (e.g., "wc12w", "st08").
         RateCoefficientSet m_rateCoefficients; ///< The seven rate coefficients.
@@ -1006,6 +1007,7 @@ namespace gridfire::reaction {
         std::string m_id;
         std::unordered_map<std::string, size_t> m_reactionNameMap; ///< Maps reaction IDs to Reaction objects for quick lookup.
         std::unordered_set<size_t> m_reactionHashes;
+        mutable std::optional<uint64_t> m_hashCache = std::nullopt;
 
     };
 

src/include/gridfire/solver/strategies/CVODE_solver_strategy.h

@@ -126,6 +126,7 @@ namespace gridfire::solver {
          * @brief Call to evaluate which will let the user control if the trigger reasoning is displayed
          * @param netIn Inputs: temperature [K], density [g cm^-3], tMax [s], composition.
          * @param displayTrigger Boolean flag to control if trigger reasoning is displayed
+         * @param forceReinitialize Boolean flag to force reinitialization of CVODE resources at the start
          * @return NetOut containing final Composition, accumulated energy [erg/g], step count,
          *         and dEps/dT, dEps/dRho.
          * @throws std::runtime_error If any CVODE or SUNDIALS call fails (negative return codes),
@@ -133,7 +134,7 @@ namespace gridfire::solver {
          * @throws exceptions::StaleEngineTrigger Propagated if the engine signals a stale state
          *         during RHS evaluation (captured in the wrapper then rethrown here).
          */
-        NetOut evaluate(const NetIn& netIn, bool displayTrigger);
+        NetOut evaluate(const NetIn& netIn, bool displayTrigger, bool forceReinitialize = false);
 
         /**
          * @brief Install a timestep callback.
@@ -324,5 +325,9 @@ namespace gridfire::solver {
         std::optional<double> m_relTol;        ///< User-specified relative tolerance.
 
         bool m_detailed_step_logging = false;    ///< If true, log detailed step diagnostics (error ratios, Jacobian, species balance).
+
+        mutable size_t m_last_size = 0;
+        mutable size_t m_last_composition_hash = 0ULL;
+        mutable sunrealtype m_last_good_time_step = 0ULL;
     };
 }

src/include/gridfire/utils/hashing.h

@@ -71,20 +71,32 @@ namespace gridfire::utils {
         return seed;
     }
 
+    inline std::size_t fast_mix(std::size_t h) noexcept {
+        h ^= h >> 33;
+        h *= 0xff51afd7ed558ccdULL;
+        h ^= h >> 33;
+        h *= 0xc4ceb9fe1a85ec53ULL;
+        h ^= h >> 33;
+        return h;
+    }
+
     inline std::size_t hash_state(
         const fourdst::composition::CompositionAbstract& comp,
         const double T9,
         const double rho,
         const reaction::ReactionSet& reactions
     ) noexcept {
-        constexpr std::size_t seed = 0;
+        std::size_t hash = comp.hash();
-        std::size_t comp_hash = fourdst::composition::utils::CompositionHash::hash_exact(comp);
+        const std::size_t topology_hash = reactions.hash(0);
-        for (const auto& reaction : reactions) {
+
-            comp_hash = hash_combine(comp_hash, hash_reaction(*reaction));
+        hash ^= topology_hash + 0x517cc1b727220a95 + (hash << 6) + (hash >> 2);
-        }
+
-        std::size_t hash = hash_combine(seed, comp_hash);
+        const std::uint64_t t9_bits = std::bit_cast<std::uint64_t>(T9);
-        hash = hash_combine(hash, std::bit_cast<std::size_t>(T9));
+        const std::uint64_t rho_bits = std::bit_cast<std::uint64_t>(rho);
-        hash = hash_combine(hash, std::bit_cast<std::size_t>(rho));
+
+        hash ^= fast_mix(t9_bits) + 0x9e3779b9 + (hash << 6) + (hash >> 2);
+        hash ^= fast_mix(rho_bits) + 0x9e3779b9 + (hash << 6) + (hash >> 2);
+
         return hash;
     }
 }

src/lib/engine/engine_graph.cpp

@@ -133,7 +133,8 @@ namespace gridfire::engine {
     std::expected<StepDerivatives<double>, EngineStatus> GraphEngine::calculateRHSAndEnergy(
         const fourdst::composition::CompositionAbstract &comp,
         const double T9,
-        const double rho
+        const double rho,
+        bool trust
     ) const {
         return calculateRHSAndEnergy(comp, T9, rho, m_reactions);
     }
@@ -744,6 +745,7 @@ namespace gridfire::engine {
 
     void GraphEngine::setUseReverseReactions(const bool useReverse) {
         m_useReverseReactions = useReverse;
+        syncInternalMaps();
     }
 
     size_t GraphEngine::getSpeciesIndex(const fourdst::atomic::Species &species) const {
@@ -1034,6 +1036,7 @@ namespace gridfire::engine {
         const double rho,
         const SparsityPattern &sparsityPattern
     ) const {
+        // --- Compute the intersection of the requested sparsity pattern with the full sparsity pattern ---
         SparsityPattern intersectionSparsityPattern;
         for (const auto& entry : sparsityPattern) {
             if (m_full_sparsity_set.contains(entry)) {
@@ -1044,10 +1047,6 @@ namespace gridfire::engine {
         // --- Pack the input variables into a vector for CppAD ---
         const size_t numSpecies = m_networkSpecies.size();
         std::vector<double> x(numSpecies + 2, 0.0);
-        // const std::vector<double>& Y_dynamic = comp.getMolarAbundanceVector();
-        // for (size_t i = 0; i < numSpecies; ++i) {
-        //    x[i] = Y_dynamic[i];
-        // }
         size_t i = 0;
         for (const auto& species: m_networkSpecies) {
             double Yi = 0.0; // Small floor to avoid issues with zero abundances
@@ -1075,18 +1074,25 @@ namespace gridfire::engine {
         const size_t num_cols_jac = numSpecies + 2; // +2 for T9 and rho
 
         CppAD::sparse_rc<std::vector<size_t>> CppAD_sparsity_pattern(num_rows_jac, num_cols_jac, nnz);
+        std::size_t sparsity_hash = 0;
         for (size_t k = 0; k < nnz; ++k) {
+            size_t local_intersection_hash = utils::hash_combine(intersectionSparsityPattern[k].first, intersectionSparsityPattern[k].second);
+            sparsity_hash = utils::hash_combine(sparsity_hash, local_intersection_hash);
+
             CppAD_sparsity_pattern.set(k, intersectionSparsityPattern[k].first, intersectionSparsityPattern[k].second);
         }
 
-        CppAD::sparse_rcv<std::vector<size_t>, std::vector<double>> jac_subset(CppAD_sparsity_pattern);
+        // --- Check cache for existing subset ---
-
+        if (!m_jacobianSubsetCache.contains(sparsity_hash)) {
-        // PERF: one of *the* most pressing things that needs to be done is remove the need for this call every
+            m_jacobianSubsetCache.emplace(sparsity_hash, CppAD_sparsity_pattern);
-        //       time the jacobian is needed since coloring is expensive and we are throwing away the caching
+            m_jac_work.clear();
-        //       power of CppAD by clearing the work vector each time. We do this since we make a new subset every
+        } else {
-        //       time. However, a better solution would be to make the subset stateful so it only changes if the requested
+            if (m_jacWorkCache.contains(sparsity_hash)) {
-        //       sparsity pattern changes. This way we could reuse the work vector.
+                m_jac_work.clear();
-        m_jac_work.clear();
+                m_jac_work = m_jacWorkCache.at(sparsity_hash);
+            }
+        }
+        auto& jac_subset = m_jacobianSubsetCache.at(sparsity_hash);
         m_rhsADFun.sparse_jac_rev(
             x,
             jac_subset, // Sparse Jacobian output
@@ -1095,6 +1101,11 @@ namespace gridfire::engine {
             m_jac_work // Work vector for CppAD
         );
 
+        // --- Stash the now populated work vector in the cache if not already present ---
+        if (!m_jacWorkCache.contains(sparsity_hash)) {
+            m_jacWorkCache.emplace(sparsity_hash, m_jac_work);
+        }
+
         Eigen::SparseMatrix<double> jacobianMatrix(numSpecies, numSpecies);
         std::vector<Eigen::Triplet<double> > triplets;
         for (size_t k = 0; k < nnz; ++k) {
@@ -1391,6 +1402,7 @@ namespace gridfire::engine {
         dependentVector.push_back(result.nuclearEnergyGenerationRate);
 
         m_rhsADFun.Dependent(adInput, dependentVector);
+        m_rhsADFun.optimize();
 
         LOG_TRACE_L1(m_logger, "AD tape recorded successfully for the RHS and Eps calculation. Number of independent variables: {}.", adInput.size());
     }
@@ -1400,7 +1412,7 @@ namespace gridfire::engine {
         m_atomicReverseRates.reserve(m_reactions.size());
 
         for (const auto& reaction: m_reactions) {
-            if (reaction->qValue() != 0.0) {
+            if (reaction->qValue() != 0.0 and m_useReverseReactions) {
                 m_atomicReverseRates.push_back(std::make_unique<AtomicReverseRate>(*reaction, *this));
             } else {
                 m_atomicReverseRates.push_back(nullptr);

src/lib/engine/views/engine_adaptive.cpp

@@ -7,6 +7,7 @@
 
 #include "gridfire/types/types.h"
 #include "gridfire/exceptions/error_engine.h"
+#include "gridfire/utils/hashing.h"
 
 #include "quill/LogMacros.h"
 #include "quill/Logger.h"
@@ -80,7 +81,7 @@ namespace gridfire::engine {
     std::expected<StepDerivatives<double>, EngineStatus> AdaptiveEngineView::calculateRHSAndEnergy(
         const fourdst::composition::CompositionAbstract &comp,
         const double T9,
-        const double rho
+        const double rho, bool trust
     ) const {
         LOG_TRACE_L2(m_logger, "Calculating RHS and Energy in AdaptiveEngineView at T9 = {}, rho = {}.", T9, rho);
         validateState();
@@ -99,7 +100,14 @@ namespace gridfire::engine {
                 }
                 return ss.str();
             }());
-        fourdst::composition::Composition collectedComp = collectComposition(comp, T9, rho);
+        fourdst::composition::Composition collectedComp;
+        std::size_t state_hash = utils::hash_state(comp, T9, rho, m_activeReactions);
+        if (m_collected_composition_cache.contains(state_hash)) {
+            collectedComp = m_collected_composition_cache.at(state_hash);
+        } else {
+            collectedComp = collectComposition(comp, T9, rho);
+            m_collected_composition_cache[state_hash] = collectedComp;
+        }
         LOG_TRACE_L2(
             m_logger,
             "Composition Collected prior to passing to base engine. Collected Composition: {}",
@@ -118,7 +126,7 @@ namespace gridfire::engine {
                 }
                 return ss.str();
             }());
-        auto result = m_baseEngine.calculateRHSAndEnergy(collectedComp, T9, rho);
+        auto result = m_baseEngine.calculateRHSAndEnergy(collectedComp, T9, rho, true);
         LOG_TRACE_L2(m_logger, "Base engine calculation of RHS and Energy complete.");
 
         if (!result) {

src/lib/engine/views/engine_defined.cpp

@@ -43,7 +43,7 @@ namespace gridfire::engine {
     std::expected<StepDerivatives<double>, EngineStatus> DefinedEngineView::calculateRHSAndEnergy(
         const fourdst::composition::CompositionAbstract &comp,
         const double T9,
-        const double rho
+        const double rho, bool trust
     ) const {
         validateNetworkState();
 

src/lib/engine/views/engine_multiscale.cpp

@@ -216,7 +216,8 @@ namespace gridfire::engine {
     std::expected<StepDerivatives<double>, EngineStatus> MultiscalePartitioningEngineView::calculateRHSAndEnergy(
         const fourdst::composition::CompositionAbstract &comp,
         const double T9,
-        const double rho
+        const double rho,
+        bool trust
     ) const {
         LOG_TRACE_L2(m_logger, "Calculating RHS and Energy in MultiscalePartitioningEngineView at T9 = {}, rho = {}.", T9, rho);
         LOG_TRACE_L2(m_logger, "Input composition is {}", [&comp]() -> std::string {
@@ -231,7 +232,8 @@ namespace gridfire::engine {
             }
             return ss.str();
         }());
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        // TODO: Figure out why setting trust -> trust causes issues. The only place I think I am setting that to true is in AdaptiveEngineView which has just called getNormalizedEquilibratedComposition...
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         LOG_TRACE_L2(m_logger, "Equilibrated composition prior to calling base engine is {}", [&qseComposition, &comp]() -> std::string {
             std::stringstream ss;
             size_t i = 0;
@@ -248,7 +250,7 @@ namespace gridfire::engine {
             return ss.str();
         }());
 
-        const auto result = m_baseEngine.calculateRHSAndEnergy(qseComposition, T9, rho);
+        const auto result = m_baseEngine.calculateRHSAndEnergy(qseComposition, T9, rho, false);
         LOG_TRACE_L2(m_logger, "Base engine calculation of RHS and Energy complete.");
 
         if (!result) {
@@ -271,7 +273,7 @@ namespace gridfire::engine {
         const double T9,
         const double rho
     ) const {
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         return m_baseEngine.calculateEpsDerivatives(qseComposition, T9, rho);
     }
 
@@ -280,7 +282,7 @@ namespace gridfire::engine {
         const double T9,
         const double rho
     ) const {
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         return m_baseEngine.generateJacobianMatrix(qseComposition, T9, rho, m_dynamic_species);
     }
 
@@ -318,7 +320,7 @@ namespace gridfire::engine {
             }
         }
 
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
 
         return m_baseEngine.generateJacobianMatrix(qseComposition, T9, rho, dynamicActiveSpeciesIntersection);
     }
@@ -329,7 +331,7 @@ namespace gridfire::engine {
         const double rho,
         const SparsityPattern &sparsityPattern
     ) const {
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         return m_baseEngine.generateJacobianMatrix(qseComposition, T9, rho, sparsityPattern);
     }
 
@@ -350,7 +352,7 @@ namespace gridfire::engine {
         const double T9,
         const double rho
     ) const {
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
 
         return m_baseEngine.calculateMolarReactionFlow(reaction, qseComposition, T9, rho);
     }
@@ -369,7 +371,7 @@ namespace gridfire::engine {
         const double T9,
         const double rho
     ) const {
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         const auto result  = m_baseEngine.getSpeciesTimescales(qseComposition, T9, rho);
         if (!result) {
             return std::unexpected{result.error()};
@@ -386,7 +388,7 @@ namespace gridfire::engine {
         const double T9,
         const double rho
     ) const {
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         const auto result = m_baseEngine.getSpeciesDestructionTimescales(qseComposition, T9, rho);
         if (!result) {
             return std::unexpected{result.error()};
@@ -803,7 +805,7 @@ namespace gridfire::engine {
         LOG_TRACE_L1(m_logger, "{} QSE solvers created.", m_qse_solvers.size());
 
         LOG_TRACE_L1(m_logger, "Calculating final equilibrated composition...");
-        fourdst::composition::Composition result = getNormalizedEquilibratedComposition(comp, T9, rho);
+        fourdst::composition::Composition result = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         LOG_TRACE_L1(m_logger, "Final equilibrated composition calculated...");
 
         return result;
@@ -836,7 +838,7 @@ namespace gridfire::engine {
             }
         }
 
-        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho);
+        const fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(comp, T9, rho, false);
         // Calculate reaction flows and find min/max for logarithmic scaling of transparency
         std::vector<double> reaction_flows;
         reaction_flows.reserve(all_reactions.size());
@@ -1072,8 +1074,12 @@ namespace gridfire::engine {
     fourdst::composition::Composition MultiscalePartitioningEngineView::getNormalizedEquilibratedComposition(
         const fourdst::composition::CompositionAbstract& comp,
         const double T9,
-        const double rho
+        const double rho,
+        const bool trust
     ) const {
+        if (trust) {
+            return fourdst::composition::Composition(comp);
+        }
         // Caching mechanism to avoid redundant QSE solves
         const std::array<uint64_t, 3> hashes = {
             fourdst::composition::utils::CompositionHash::hash_exact(comp),
@@ -1108,7 +1114,7 @@ namespace gridfire::engine {
     ) const {
         const fourdst::composition::Composition result = m_baseEngine.collectComposition(comp, T9, rho);
 
-        fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(result, T9, rho);
+        fourdst::composition::Composition qseComposition = getNormalizedEquilibratedComposition(result, T9, rho, false);
 
         return qseComposition;
     }
@@ -1893,7 +1899,7 @@ namespace gridfire::engine {
             scale_data[i] = 1.0 / Y;
         }
 
-        auto initial_rhs = m_engine.calculateRHSAndEnergy(result, T9, rho);
+        auto initial_rhs = m_engine.calculateRHSAndEnergy(result, T9, rho, false);
         if (!initial_rhs) {
             throw std::runtime_error("In QSE solver failed to calculate initial RHS");
         }
@@ -2068,7 +2074,7 @@ namespace gridfire::engine {
             data->comp.setMolarAbundance(species, y_data[index]);
         }
 
-        const auto result = data->engine.calculateRHSAndEnergy(data->comp, data->T9, data->rho);
+        const auto result = data->engine.calculateRHSAndEnergy(data->comp, data->T9, data->rho, false);
 
         if (!result) {
             return 1; // Potentially recoverable error

src/lib/reaction/reaction.cpp

@@ -185,7 +185,11 @@ namespace gridfire::reaction {
     }
 
     uint64_t ReaclibReaction::hash(const uint64_t seed) const {
-        return XXHash64::hash(m_id.data(), m_id.size(), seed);
+        if (m_hashCache.has_value()) {
+            return m_hashCache.value();
+        }
+        m_hashCache = XXHash64::hash(m_id.data(), m_id.size(), seed);
+        return m_hashCache.value();
     }
 
     std::unique_ptr<Reaction> ReaclibReaction::clone() const {
@@ -416,6 +420,7 @@ namespace gridfire::reaction {
             std::swap(m_reactions, temp.m_reactions);
             std::swap(m_reactionNameMap, temp.m_reactionNameMap);
         }
+        m_hashCache = std::nullopt;
         return *this;
     }
 
@@ -430,6 +435,7 @@ namespace gridfire::reaction {
         m_reactionNameMap.emplace(std::move(reaction_id), new_index);
 
         m_reactionHashes.insert(reaction.hash(0));
+        m_hashCache = std::nullopt;
     }
 
     void ReactionSet::add_reaction(std::unique_ptr<Reaction>&& reaction) {
@@ -445,6 +451,7 @@ namespace gridfire::reaction {
         m_reactionNameMap.emplace(std::move(reaction_id), new_index);
 
         m_reactionHashes.insert(reaction_hash);
+        m_hashCache = std::nullopt;
     }
 
     void ReactionSet::extend(const ReactionSet &other) {
@@ -482,6 +489,7 @@ namespace gridfire::reaction {
         }
 
         m_reactionHashes.erase(rh);
+        m_hashCache = std::nullopt;
     }
 
     bool ReactionSet::contains(const std::string_view& id) const {
@@ -496,6 +504,7 @@ namespace gridfire::reaction {
     void ReactionSet::clear() {
         m_reactions.clear();
         m_reactionNameMap.clear();
+        m_hashCache = std::nullopt;
     }
 
     bool ReactionSet::contains_species(const Species& species) const {
@@ -554,6 +563,9 @@ namespace gridfire::reaction {
     }
 
     uint64_t ReactionSet::hash(const uint64_t seed) const {
+        if (m_hashCache.has_value()) {
+            return m_hashCache.value();
+        }
         if (m_reactions.empty()) {
             return XXHash64::hash(nullptr, 0, seed);
         }
@@ -567,7 +579,8 @@ namespace gridfire::reaction {
 
         const auto data = static_cast<const void*>(individualReactionHashes.data());
         const size_t sizeInBytes = individualReactionHashes.size() * sizeof(uint64_t);
-        return XXHash64::hash(data, sizeInBytes, seed);
+        m_hashCache = XXHash64::hash(data, sizeInBytes, seed);
+        return m_hashCache.value();
     }
 
     std::unordered_set<Species> ReactionSet::getReactionSetSpecies() const {

src/lib/solver/strategies/CVODE_solver_strategy.cpp

@@ -97,7 +97,8 @@ namespace gridfire::solver {
 
     NetOut CVODESolverStrategy::evaluate(
         const NetIn &netIn,
-        bool displayTrigger
+        bool displayTrigger,
+        bool forceReinitialize
     ) {
         LOG_TRACE_L1(m_logger, "Starting solver evaluation with T9: {} and rho: {}", netIn.temperature/1e9, netIn.density);
         LOG_TRACE_L1(m_logger, "Building engine update trigger....");
@@ -122,20 +123,54 @@ namespace gridfire::solver {
             relTol = *m_relTol;
         }
 
-        LOG_TRACE_L1(m_logger, "Starting engine update chain...");
+        bool resourcesExist = (m_cvode_mem != nullptr) && (m_Y != nullptr);
-        fourdst::composition::Composition equilibratedComposition = m_engine.update(netIn);
+
-        LOG_TRACE_L1(m_logger, "Engine updated and equilibrated composition found!");
+        bool inconsistentComposition = netIn.composition.hash() != m_last_composition_hash;
+        fourdst::composition::Composition equilibratedComposition;
+
+        if (forceReinitialize || !resourcesExist || inconsistentComposition) {
+            cleanup_cvode_resources(true);
+            LOG_INFO(
+                m_logger,
+                "Preforming full CVODE initialization (Reason: {})",
+                forceReinitialize ? "Forced reinitialization" :
+                        (!resourcesExist ? "CVODE resources do not exist" :
+                            "Input composition inconsistent with previous state"));
+            LOG_TRACE_L1(m_logger, "Starting engine update chain...");
+            equilibratedComposition = m_engine.update(netIn);
+            LOG_TRACE_L1(m_logger, "Engine updated and equilibrated composition found!");
+
+            size_t numSpecies = m_engine.getNetworkSpecies().size();
+            uint64_t N = numSpecies + 1;
+
+            LOG_TRACE_L1(m_logger, "Number of species: {} ({} independent variables)", numSpecies, N);
+            LOG_TRACE_L1(m_logger, "Initializing CVODE resources");
+            m_cvode_mem = CVodeCreate(CV_BDF, m_sun_ctx);
+            utils::check_cvode_flag(m_cvode_mem == nullptr ? -1 : 0, "CVodeCreate");
+
+            initialize_cvode_integration_resources(N, numSpecies, 0.0, equilibratedComposition, absTol, relTol, 0.0);
+            m_last_size = N;
+        } else {
+            LOG_INFO(m_logger, "Reusing existing CVODE resources (size: {})", m_last_size);
+
+            const size_t numSpecies = m_engine.getNetworkSpecies().size();
+            sunrealtype *y_data = N_VGetArrayPointer(m_Y);
+            for (size_t i = 0; i < numSpecies; i++) {
+                const auto& species = m_engine.getNetworkSpecies()[i];
+                if (netIn.composition.contains(species)) {
+                    y_data[i] = netIn.composition.getMolarAbundance(species);
+                } else {
+                    y_data[i] = std::numeric_limits<double>::min();
+                }
+            }
+            y_data[numSpecies] = 0.0; // Reset energy accumulator
+            utils::check_cvode_flag(CVodeSStolerances(m_cvode_mem, relTol, absTol), "CVodeSStolerances");
+            utils::check_cvode_flag(CVodeReInit(m_cvode_mem, 0.0, m_Y), "CVodeReInit");
+
+            equilibratedComposition = netIn.composition; // Use the provided composition as-is if we already have validated CVODE resources and that the composition is consistent with the previous state
+        }
 
         size_t numSpecies = m_engine.getNetworkSpecies().size();
-        uint64_t N = numSpecies + 1;
-
-        LOG_TRACE_L1(m_logger, "Number of species: {} ({} independent variables)", numSpecies, N);
-        LOG_TRACE_L1(m_logger, "Initializing CVODE resources");
-        m_cvode_mem = CVodeCreate(CV_BDF, m_sun_ctx);
-        utils::check_cvode_flag(m_cvode_mem == nullptr ? -1 : 0, "CVodeCreate");
-
-        initialize_cvode_integration_resources(N, numSpecies, 0.0, equilibratedComposition, absTol, relTol, 0.0);
-
         CVODEUserData user_data;
         user_data.solver_instance = this;
         user_data.engine = &m_engine;
@@ -217,16 +252,16 @@ namespace gridfire::solver {
                     postStep.setMolarAbundance(species, y_data[i]);
                 }
             }
-            fourdst::composition::Composition collectedComposition = m_engine.collectComposition(postStep, netIn.temperature/1e9, netIn.density);
+            // fourdst::composition::Composition collectedComposition = m_engine.collectComposition(postStep, netIn.temperature/1e9, netIn.density);
-            for (size_t i = 0; i < numSpecies; ++i) {
+            // for (size_t i = 0; i < numSpecies; ++i) {
-                y_data[i] = collectedComposition.getMolarAbundance(m_engine.getNetworkSpecies()[i]);
+            //     y_data[i] = collectedComposition.getMolarAbundance(m_engine.getNetworkSpecies()[i]);
-            }
+            // }
             LOG_INFO(m_logger, "Completed {:5} steps to time {:10.4E} [s] (dt = {:15.6E} [s]). Current specific energy: {:15.6E} [erg/g]", total_steps + n_steps, current_time, last_step_size, current_energy);
             LOG_DEBUG(m_logger, "Current composition (molar abundance): {}", [&]() -> std::string {
                 std::stringstream ss;
                 for (size_t i = 0; i < numSpecies; ++i) {
                     const auto& species = m_engine.getNetworkSpecies()[i];
-                    ss << species.name() << ": (y_data = " << y_data[i] << ", collected = " << collectedComposition.getMolarAbundance(species) << ")";
+                    ss << species.name() << ": (y_data = " << y_data[i] << ", collected = " << postStep.getMolarAbundance(species) << ")";
                     if (i < numSpecies - 1) {
                         ss << ", ";
                     }
@@ -428,7 +463,7 @@ namespace gridfire::solver {
                 );
 
                 numSpecies = m_engine.getNetworkSpecies().size();
-                N = numSpecies + 1;
+                size_t N = numSpecies + 1;
 
                 LOG_INFO(m_logger, "Starting CVODE reinitialization after engine update...");
                 cleanup_cvode_resources(true);
@@ -516,7 +551,9 @@ namespace gridfire::solver {
         LOG_TRACE_L2(m_logger, "Output data built!");
         LOG_TRACE_L2(m_logger, "Solver evaluation complete!.");
 
-
+        m_last_composition_hash = netOut.composition.hash();
+        m_last_size = netOut.composition.size() + 1;
+        CVodeGetLastStep(m_cvode_mem, &m_last_good_time_step);
         return netOut;
     }
 
@@ -730,7 +767,7 @@ namespace gridfire::solver {
         fourdst::composition::Composition composition(m_engine.getNetworkSpecies(), y_vec);
 
         LOG_TRACE_L2(m_logger, "Calculating RHS at time {} with {} species in composition", t, composition.size());
-        const auto result = m_engine.calculateRHSAndEnergy(composition, data->T9, data->rho);
+        const auto result = m_engine.calculateRHSAndEnergy(composition, data->T9, data->rho, false);
         if (!result) {
             LOG_CRITICAL(m_logger, "Failed to calculate RHS at time {}: {}", t, EngineStatus_to_string(result.error()));
             throw exceptions::BadRHSEngineError(std::format("Failed to calculate RHS at time {}: {}", t, EngineStatus_to_string(result.error())));

src/meson.build

@@ -42,6 +42,10 @@ gridfire_build_dependencies = [
     json_dep,
 ]
 
+if get_option('use_mimalloc')
+    gridfire_build_dependencies += [mimalloc_dep]
+endif
+
 if get_option('plugin_support')
     gridfire_build_dependencies += [plugin_dep]
 endif

subprojects/fourdst.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 url = https://github.com/4D-STAR/fourdst
-revision = v0.9.14
+revision = v0.9.16
 depth = 1

subprojects/mimalloc.wrap

@@ -0,0 +1,13 @@
+[wrap-file]
+directory = mimalloc-3.1.5
+source_url = https://github.com/microsoft/mimalloc/archive/refs/tags/v3.1.5.tar.gz
+source_filename = mimalloc-3.1.5.tar.gz
+source_hash = 1c6949032069d5ebea438ec5cedd602d06f40a92ddf0f0d9dcff0993e5f6635c
+patch_filename = mimalloc_3.1.5-1_patch.zip
+patch_url = https://wrapdb.mesonbuild.com/v2/mimalloc_3.1.5-1/get_patch
+patch_hash = 321b4507c1adda5b7aa9954a5f1748e17bf30a11142b4f6c3d52929523565e80
+source_fallback_url = https://github.com/mesonbuild/wrapdb/releases/download/mimalloc_3.1.5-1/mimalloc-3.1.5.tar.gz
+wrapdb_version = 3.1.5-1
+
+[provide]
+mimalloc = mi_dep

tests/graphnet_sandbox/main.cpp

@@ -1,5 +1,7 @@
 #include <iostream>
 #include <fstream>
+#include <chrono>
+#include <thread>
 
 #include "gridfire/gridfire.h"
 
@@ -228,9 +230,10 @@ int main(int argc, char** argv) {
 
     CLI::App app{"GridFire Sandbox Application."};
 
+    constexpr size_t breaks = 100;
     double temp = 1.5e7;
     double rho = 1.5e2;
-    double tMax = 3.1536e+17;
+    double tMax = 3.1536e+17/breaks;
 
     app.add_option("-t,--temp", temp, "Temperature in K (Default 1.5e7K)");
     app.add_option("-r,--rho", rho, "Density in g/cm^3 (Default 1.5e2g/cm^3)");
@@ -238,17 +241,29 @@ int main(int argc, char** argv) {
 
     CLI11_PARSE(app, argc, argv);
 
-    const NetIn netIn = init(temp, rho, tMax);
+    NetIn netIn = init(temp, rho, tMax);
 
     policy::MainSequencePolicy stellarPolicy(netIn.composition);
     stellarPolicy.construct();
     engine::DynamicEngine& engine = stellarPolicy.construct();
 
     solver::CVODESolverStrategy solver(engine);
-    solver.set_callback(solver::CVODESolverStrategy::TimestepCallback(callback_main));
+    solver.set_stdout_logging_enabled(false);
+    // solver.set_callback(solver::CVODESolverStrategy::TimestepCallback(callback_main));
+
+    fourdst::composition::Composition reinputComp = netIn.composition;
+    NetOut netOut;
+    const auto timer = std::chrono::high_resolution_clock::now();
+    for (int i = 0; i < breaks; ++i) {
+        NetIn in({.composition = reinputComp, .temperature = temp, .density = rho, .tMax = tMax, .dt0 = 1e-12});
+        netOut = solver.evaluate(in, false, false);
+        reinputComp = netOut.composition;
+    }
+    const auto duration = std::chrono::duration_cast<std::chrono::milliseconds>(std::chrono::high_resolution_clock::now() - timer).count();
+    std::cout << "Average execution time over  run: " << duration/breaks << " ms" << std::endl;
+    std::cout << "Total execution time over " << breaks << " runs: " << duration << " ms" << std::endl;
 
-    const NetOut netOut = solver.evaluate(netIn, false);
 
     log_results(netOut, netIn);
-    log_callback_data(temp);
+    // log_callback_data(temp);
 }

validation/vv/GridFireValidationSuite.py

@@ -1,7 +1,8 @@
 from gridfire.policy import MainSequencePolicy, NetworkPolicy
-from gridfire.engine import DynamicEngine, GraphEngine
+from gridfire.engine import DynamicEngine, GraphEngine, EngineTypes
 from gridfire.type import NetIn
 
+from typing import Dict
 from fourdst.composition import Composition
 
 from testsuite import TestSuite
@@ -9,6 +10,12 @@ from utils import init_netIn, init_composition, years_to_seconds
 
 from enum import Enum
 
+EngineNameToType: Dict[str, EngineTypes] = {
+    "graphengine": EngineTypes.GRAPH_ENGINE,
+    "multiscalepartitioningengineview": EngineTypes.MULTISCALE_PARTITIONING_ENGINE_VIEW,
+    "adaptiveengineview": EngineTypes.ADAPTIVE_ENGINE_VIEW
+}
+
 class SolarLikeStar_QSE_Suite(TestSuite):
     def __init__(self):
         initialComposition : Composition = init_composition()
@@ -22,11 +29,11 @@ class SolarLikeStar_QSE_Suite(TestSuite):
             notes="Thermodynamically Static, MultiscalePartitioning Engine View"
         )
 
-    def __call__(self):
+    def __call__(self, pynucastro_compare: bool = False, pync_engine: str = "AdaptiveEngineView"):
         policy : MainSequencePolicy = MainSequencePolicy(self.composition)
         engine : DynamicEngine = policy.construct()
         netIn : NetIn = init_netIn(self.temperature, self.density, self.tMax, self.composition)
-        self.evolve(engine, netIn)
+        self.evolve(engine, netIn, pynucastro_compare = pynucastro_compare, engine_type=EngineNameToType[pync_engine.lower()])
 
 class MetalEnhancedSolarLikeStar_QSE_Suite(TestSuite):
     def __init__(self):
@@ -41,7 +48,7 @@ class MetalEnhancedSolarLikeStar_QSE_Suite(TestSuite):
             notes="Thermodynamically Static, MultiscalePartitioning Engine View, Z enhanced by 1 dex, temperature reduced to 80% of solar core"
         )
 
-    def __call__(self):
+    def __call__(self, pynucastro_compare: bool = False, pync_engine: str = "AdaptiveEngineView"):
         policy : MainSequencePolicy = MainSequencePolicy(self.composition)
         engine : GraphEngine = policy.construct()
         netIn : NetIn = init_netIn(self.temperature, self.density, self.tMax, self.composition)
@@ -59,7 +66,7 @@ class MetalDepletedSolarLikeStar_QSE_Suite(TestSuite):
             notes="Thermodynamically Static, MultiscalePartitioning Engine View, Z depleted by 1 dex, temperature increased to 120% of solar core"
         )
 
-    def __call__(self):
+    def __call__(self, pynucastro_compare: bool = False, pync_engine: str = "AdaptiveEngineView"):
         policy : MainSequencePolicy = MainSequencePolicy(self.composition)
         engine : GraphEngine = policy.construct()
         netIn : NetIn = init_netIn(self.temperature, self.density, self.tMax, self.composition)
@@ -78,7 +85,7 @@ class SolarLikeStar_No_QSE_Suite(TestSuite):
             notes="Thermodynamically Static, No MultiscalePartitioning Engine View"
         )
 
-    def __call__(self):
+    def __call__(self, pynucastro_compare: bool = False, pync_engine: str = "AdaptiveEngineView"):
         engine : GraphEngine = GraphEngine(self.composition, 3)
         netIn : NetIn = init_netIn(self.temperature, self.density, self.tMax, self.composition)
         self.evolve(engine, netIn)
@@ -94,9 +101,19 @@ if __name__ == "__main__":
     import argparse
     parser = argparse.ArgumentParser(description="Run some subset of the GridFire validation suite.")
     parser.add_argument('--suite', type=str, choices=[suite.name for suite in ValidationSuites], nargs="+", help="The validation suite to run.")
+    parser.add_argument("--all", action="store_true", help="Run all validation suites.")
+    parser.add_argument("--pynucastro-compare", action="store_true", help="Generate pynucastro comparison data.")
+    parser.add_argument("--pync-engine", type=str, choices=["GraphEngine", "MultiscalePartitioningEngineView", "AdaptiveEngineView"], default="AdaptiveEngineView", help="The GridFire engine to use to select the reactions for pyuncastro comparison.")
     args = parser.parse_args()
 
-    for suite_name in args.suite:
+    if args.all:
-        suite = ValidationSuites[suite_name]
+        for suite in ValidationSuites:
-        instance : TestSuite = suite.value()
+            instance : TestSuite = suite.value()
-        instance()
+            instance(args.pynucastro_compare, args.pync_engine)
+
+    else:
+        for suite_name in args.suite:
+            suite = ValidationSuites[suite_name]
+            instance : TestSuite = suite.value()
+            instance(args.pynucastro_compare, args.pync_engine)
+

validation/vv/testsuite.py

@@ -2,8 +2,11 @@ from abc import ABC, abstractmethod
 
 import fourdst.atomic
 import scipy.integrate
+import gridfire
 from fourdst.composition import Composition
-from gridfire.engine import DynamicEngine, GraphEngine
+from gridfire.engine import DynamicEngine, GraphEngine, AdaptiveEngineView, MultiscalePartitioningEngineView
+from gridfire.engine import EngineTypes
+from gridfire.policy import MainSequencePolicy
 from gridfire.type import NetIn, NetOut
 from gridfire.exceptions import GridFireError
 from gridfire.solver import CVODESolverStrategy
@@ -21,6 +24,12 @@ import numpy as np
 import json
 import time
 
+EngineTypeLookup : Dict[EngineTypes, Any] = {
+    EngineTypes.ADAPTIVE_ENGINE_VIEW: AdaptiveEngineView,
+    EngineTypes.MULTISCALE_PARTITIONING_ENGINE_VIEW: MultiscalePartitioningEngineView,
+    EngineTypes.GRAPH_ENGINE: GraphEngine
+}
+
 def load_network_module(filepath):
     module_name = os.path.basename(filepath).replace(".py", "")
     if module_name in sys.modules: # clear any existing module with the same name
@@ -103,12 +112,16 @@ class TestSuite(ABC):
         self.composition : Composition = composition
         self.notes : str = notes
 
-    def evolve_pynucastro(self, engine: GraphEngine):
+    def evolve_pynucastro(self, engine: DynamicEngine):
         print("Evolution complete. Now building equivalent pynucastro network...")
         # Build equivalent pynucastro network for comparison
         reaclib_library : pyna.ReacLibLibrary = pyna.ReacLibLibrary()
         rate_names = [r.id().replace("e+","").replace("e-","").replace(", ", ",") for r in engine.getNetworkReactions()]
 
+        with open(f"{self.name}_rate_names_pynuc.txt", "w") as f:
+            for r_name in rate_names:
+                f.write(f"{r_name}\n")
+
         goodRates : List[pyna.rates.reaclib_rate.ReacLibRate] = []
         missingRates = []
 
@@ -156,7 +169,23 @@ class TestSuite(ABC):
             atol=1e-8
         )
         endTime = time.time()
+        initial_duration = endTime - startTime
         print("Pynucastro integration complete. Writing results to JSON...")
+        print("Running pynucastro a second time to account for any JIT compilation overhead...")
+        startTime = time.time()
+        sol = scipy.integrate.solve_ivp(
+            net.rhs,
+            [0, self.tMax],
+            Y0,
+            args=(self.density, self.temperature),
+            method="BDF",
+            jac=net.jacobian,
+            rtol=1e-5,
+            atol=1e-8
+        )
+        endTime = time.time()
+        final_duration = endTime - startTime
+        print(f"Pynucastro second integration complete. Initial run time: {initial_duration: .4f} s, Second run time: {final_duration: .4f} s")
 
         data: List[Dict[str, Union[float, Dict[str, float]]]] = []
 
@@ -182,7 +211,8 @@ class TestSuite(ABC):
                 "Temperature": self.temperature,
                 "Density": self.density,
                 "tMax": self.tMax,
-                "ElapsedTime": endTime - startTime,
+                "RunTime0": initial_duration,
+                "RunTime1": final_duration,
                 "DateCreated": datetime.now().isoformat()
             },
             "Steps": data
@@ -191,7 +221,7 @@ class TestSuite(ABC):
         with open(f"GridFireValidationSuite_{self.name}_pynucastro.json", "w") as f:
             json.dump(pynucastro_json, f, indent=4)
 
-    def evolve(self, engine: GraphEngine, netIn: NetIn, pynucastro_compare: bool = True):
+    def evolve(self, engine: DynamicEngine, netIn: NetIn, pynucastro_compare: bool = True, engine_type: EngineTypes | None = None):
         solver : CVODESolverStrategy = CVODESolverStrategy(engine)
 
         stepLogger : StepLogger = StepLogger()
@@ -232,10 +262,23 @@ class TestSuite(ABC):
             )
 
         if pynucastro_compare:
-            self.evolve_pynucastro(engine)
+            if engine_type is not None:
-
+                if engine_type == EngineTypes.ADAPTIVE_ENGINE_VIEW:
+                    print("Pynucastro comparison using AdaptiveEngineView...")
+                    self.evolve_pynucastro(engine)
+                elif engine_type == EngineTypes.MULTISCALE_PARTITIONING_ENGINE_VIEW:
+                    print("Pynucastro comparison using MultiscalePartitioningEngineView...")
+                    graphEngine : GraphEngine = GraphEngine(self.composition, depth=3)
+                    multiScaleEngine : MultiscalePartitioningEngineView = MultiscalePartitioningEngineView(graphEngine)
+                    self.evolve_pynucastro(multiScaleEngine)
+                elif engine_type == EngineTypes.GRAPH_ENGINE:
+                    print("Pynucastro comparison using GraphEngine...")
+                    graphEngine : GraphEngine = GraphEngine(self.composition, depth=3)
+                    self.evolve_pynucastro(graphEngine)
+                else:
+                    print(f"Pynucastro comparison not implemented for engine type: {engine_type}")
 
 
     @abstractmethod
-    def __call__(self):
+    def __call__(self, pynucastro_compare: bool = False, pync_engine: str = "AdaptiveEngineView"):
         pass