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feat(GridFire): Added a number of python hooks

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python hooks to make getting base composition more reliable; further, a number of small changes made to aid in my analysis in response to ref report 1
This commit is contained in:
Emily Boudreaux
2026-04-13 07:17:14 -04:00
parent 65297852e5
commit 84ff182717
44 changed files with 1676 additions and 2964 deletions
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18
src/lib/engine/views/engine_multiscale.cpp
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@@ -30,6 +30,7 @@
#include "sunlinsol/sunlinsol_dense.h"
#include "xxhash64.h"
#include "fourdst/composition/exceptions/exceptions_composition.h"
#include "fourdst/composition/utils/composition_hash.h"
namespace {
@@ -1123,6 +1124,19 @@ namespace gridfire::engine {
return m_baseEngine.getMostRecentRHSCalculation(ctx);
}
std::unique_ptr<scratch::StateBlob> MultiscalePartitioningEngineView::constructStateBlob(const scratch::StateBlob *blob) const {
std::unique_ptr<scratch::StateBlob> i_blob;
if (blob) {
i_blob = blob->clone_structure();
} else {
i_blob = std::make_unique<scratch::StateBlob>();
}
i_blob->enroll<scratch::MultiscalePartitioningEngineViewScratchPad>();
auto* state = scratch::get_state<scratch::MultiscalePartitioningEngineViewScratchPad, false>(*i_blob);
state->initialize();
return i_blob;
}
size_t MultiscalePartitioningEngineView::getSpeciesIndex(
scratch::StateBlob& ctx,
const Species &species
@@ -1549,8 +1563,10 @@ namespace gridfire::engine {
m_logger->flush_log();
throw exceptions::EngineError("Non-finite abundance computed for species " + std::string(sp.name()) + " in QSE group solve.");
}
if (y < 0.0 && std::abs(y) < 1e-20) {
if (y < 0.0 && std::abs(y) < 1e-16) {
abundances.push_back(0.0);
} else if (y < 0 && std::abs(y) >= 1e-16) {
throw fourdst::composition::exceptions::InvalidCompositionError(std::format("Computed negative and non-trivial abundance {} for species {} in QSE group solve at T9 = {}, rho = {}. This likely indicates a failure of the QSE solver to converge to a physical solution.", y, sp.name(), T9, rho));
} else {
abundances.push_back(y);
}