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perf(GridFire)

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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
This commit is contained in:
Emily Boudreaux
2025-12-07 12:34:12 -05:00
parent e48b62f231
commit 8cfa067ad0
23 changed files with 306 additions and 97 deletions
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4
build-config/meson.build
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@@ -15,3 +15,7 @@ subdir('json')
subdir('CLI11')
if get_option('use_mimalloc')
subdir('mimalloc')
endif

2
build-config/mimalloc/meson.build Normal file
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@@ -0,0 +1,2 @@
mimalloc_proj = subproject('mimalloc')
mimalloc_dep = mimalloc_proj.get_variable('mi_dep')

3
meson_options.txt
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@@ -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.')

4
src/include/gridfire/engine/engine_abstract.h
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@@ -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;
};

8
src/include/gridfire/engine/engine_graph.h
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@@ -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;

6
src/include/gridfire/engine/views/engine_adaptive.h
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@@ -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.

4
src/include/gridfire/engine/views/engine_defined.h
View File

@@ -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(

7
src/include/gridfire/engine/views/engine_multiscale.h
View File

@@ -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.

2
src/include/gridfire/reaction/reaction.h
View File

@@ -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;
};

7
src/include/gridfire/solver/strategies/CVODE_solver_strategy.h
View File

@@ -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;
};
}

28
src/include/gridfire/utils/hashing.h
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@@ -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 comp_hash = fourdst::composition::utils::CompositionHash::hash_exact(comp);
for (const auto& reaction : reactions) {
comp_hash = hash_combine(comp_hash, hash_reaction(*reaction));
}
std::size_t hash = hash_combine(seed, comp_hash);
hash = hash_combine(hash, std::bit_cast<std::size_t>(T9));
hash = hash_combine(hash, std::bit_cast<std::size_t>(rho));
std::size_t hash = comp.hash();
const std::size_t topology_hash = reactions.hash(0);
hash ^= topology_hash + 0x517cc1b727220a95 + (hash << 6) + (hash >> 2);
const std::uint64_t t9_bits = std::bit_cast<std::uint64_t>(T9);
const std::uint64_t rho_bits = std::bit_cast<std::uint64_t>(rho);
hash ^= fast_mix(t9_bits) + 0x9e3779b9 + (hash << 6) + (hash >> 2);
hash ^= fast_mix(rho_bits) + 0x9e3779b9 + (hash << 6) + (hash >> 2);
return hash;
}
}

40
src/lib/engine/engine_graph.cpp
View File

@@ -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);
// PERF: one of *the* most pressing things that needs to be done is remove the need for this call every
// time the jacobian is needed since coloring is expensive and we are throwing away the caching
// power of CppAD by clearing the work vector each time. We do this since we make a new subset every
// time. However, a better solution would be to make the subset stateful so it only changes if the requested
// sparsity pattern changes. This way we could reuse the work vector.
m_jac_work.clear();
// --- Check cache for existing subset ---
if (!m_jacobianSubsetCache.contains(sparsity_hash)) {
m_jacobianSubsetCache.emplace(sparsity_hash, CppAD_sparsity_pattern);
m_jac_work.clear();
} else {
if (m_jacWorkCache.contains(sparsity_hash)) {
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);

14
src/lib/engine/views/engine_adaptive.cpp
View File

@@ -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) {

2
src/lib/engine/views/engine_defined.cpp
View File

@@ -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();

38
src/lib/engine/views/engine_multiscale.cpp
View File

@@ -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

17
src/lib/reaction/reaction.cpp
View File

@@ -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 {

79
src/lib/solver/strategies/CVODE_solver_strategy.cpp
View File

@@ -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...");
fourdst::composition::Composition equilibratedComposition = m_engine.update(netIn);
LOG_TRACE_L1(m_logger, "Engine updated and equilibrated composition found!");
bool resourcesExist = (m_cvode_mem != nullptr) && (m_Y != nullptr);
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);
for (size_t i = 0; i < numSpecies; ++i) {
y_data[i] = collectedComposition.getMolarAbundance(m_engine.getNetworkSpecies()[i]);
}
// fourdst::composition::Composition collectedComposition = m_engine.collectComposition(postStep, netIn.temperature/1e9, netIn.density);
// for (size_t i = 0; i < numSpecies; ++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())));

4
src/meson.build
View File

@@ -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

2
subprojects/fourdst.wrap
View File

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

13
subprojects/mimalloc.wrap Normal file
View File

@@ -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

25
tests/graphnet_sandbox/main.cpp
View File

@@ -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);
}

37
validation/vv/GridFireValidationSuite.py
View File

@@ -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:
suite = ValidationSuites[suite_name]
instance : TestSuite = suite.value()
instance()
if args.all:
for suite in ValidationSuites:
instance : TestSuite = suite.value()
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)

57
validation/vv/testsuite.py
View File

@@ -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