musica 0.10.1__cp38-cp38-win32.whl → 0.11.1.0__cp38-cp38-win32.whl

musica/CMakeLists.txt

@@ -0,0 +1,47 @@
+pybind11_add_module(_musica
+  binding.cpp
+  musica.cpp
+  mechanism_configuration.cpp
+)
+
+target_link_libraries(_musica
+  PRIVATE
+    musica::musica
+)
+
+include(silence_warnings)
+silence_warnings(_musica)
+
+if (APPLE)
+  # set the rpath for the shared library
+  set_target_properties(_musica PROPERTIES
+    INSTALL_RPATH "@loader_path"
+    BUILD_WITH_INSTALL_RPATH TRUE
+  )
+elseif(UNIX)
+  set(CUDA_RPATH
+    "$ORIGIN/../../nvidia/cublas/lib"
+    "$ORIGIN/../../nvidia/cuda_runtime/lib"
+  )
+
+  message(STATUS "Adding RPATH for python site packages libs at ${CUDA_RPATH}")
+
+  set_target_properties(_musica PROPERTIES
+    INSTALL_RPATH "$ORIGIN;${CUDA_RPATH}"
+    BUILD_WITH_INSTALL_RPATH TRUE
+  )
+endif()
+
+if(WIN32)
+  # makefiles on windows don't need the config directory
+  if (${CMAKE_GENERATOR} MATCHES "MinGW Makefiles")
+      set(PYTHON_MODULE_PATH "${CMAKE_CURRENT_BINARY_DIR}")
+  else()
+  # but visual studio does
+      set(PYTHON_MODULE_PATH "${CMAKE_CURRENT_BINARY_DIR}/$<CONFIG>")
+  endif()
+else()
+  set(PYTHON_MODULE_PATH "${CMAKE_CURRENT_BINARY_DIR}")
+endif()
+
+install(TARGETS _musica yaml-cpp musica LIBRARY DESTINATION .)

musica/__init__.py

@@ -0,0 +1,3 @@
+from _musica import *
+from .types import *
+from .mechanism_configuration import *

musica/_version.py

@@ -1 +1 @@
-version = "0.10.1"
+version = "0.11.1.0"

musica/binding.cpp

@@ -0,0 +1,19 @@
+// Copyright (C) 2023-2025 University Corporation for Atmospheric Research
+// SPDX-License-Identifier: Apache-2.0
+
+#include <pybind11/pybind11.h>
+
+namespace py = pybind11;
+
+void bind_musica(py::module_ &);
+void bind_mechanism_configuration(py::module_ &);
+
+// Wraps micm.cpp
+PYBIND11_MODULE(_musica, m)
+{
+  py::module_ core = m.def_submodule("_core", "Wrapper classes for MUSICA C library structs and functions");
+  py::module_ mechanism_configuration = m.def_submodule("_mechanism_configuration", "Wrapper classes for Mechanism Configuration library structs and functions");
+
+  bind_musica(core);
+  bind_mechanism_configuration(mechanism_configuration);
+}

musica/mechanism_configuration.cpp

@@ -0,0 +1,519 @@
+// Copyright (C) 2025 University Corporation for Atmospheric Research
+// SPDX-License-Identifier: Apache-2.0
+#include <pybind11/pybind11.h>
+#include <pybind11/stl.h>
+
+#include <mechanism_configuration/constants.hpp>
+#include <mechanism_configuration/v1/parser.hpp>
+#include <mechanism_configuration/v1/types.hpp>
+#include <mechanism_configuration/v1/validation.hpp>
+#include <variant>
+
+namespace py = pybind11;
+namespace constants = mechanism_configuration::constants;
+namespace validation = mechanism_configuration::v1::validation;
+using namespace mechanism_configuration::v1::types;
+
+enum class ReactionType
+{
+  Arrhenius,
+  Branched,
+  CondensedPhaseArrhenius,
+  CondensedPhasePhotolysis,
+  Emission,
+  FirstOrderLoss,
+  SimpolPhaseTransfer,
+  AqueousEquilibrium,
+  WetDeposition,
+  HenrysLaw,
+  Photolysis,
+  Surface,
+  Troe,
+  Tunneling,
+  UserDefined
+};
+
+struct ReactionsIterator
+{
+  using VariantType = std::variant<
+      Arrhenius,
+      Branched,
+      CondensedPhaseArrhenius,
+      CondensedPhasePhotolysis,
+      Emission,
+      FirstOrderLoss,
+      SimpolPhaseTransfer,
+      AqueousEquilibrium,
+      WetDeposition,
+      HenrysLaw,
+      Photolysis,
+      Surface,
+      Troe,
+      Tunneling,
+      UserDefined>;
+
+  std::vector<std::vector<VariantType>> reaction_lists;
+  size_t outer_index = 0;
+  size_t inner_index = 0;
+
+  ReactionsIterator(Reactions &reactions)
+      : reaction_lists{ std::vector<VariantType>(reactions.arrhenius.begin(), reactions.arrhenius.end()),
+                        std::vector<VariantType>(reactions.branched.begin(), reactions.branched.end()),
+                        std::vector<VariantType>(reactions.condensed_phase_arrhenius.begin(), reactions.condensed_phase_arrhenius.end()),
+                        std::vector<VariantType>(reactions.condensed_phase_photolysis.begin(), reactions.condensed_phase_photolysis.end()),
+                        std::vector<VariantType>(reactions.emission.begin(), reactions.emission.end()),
+                        std::vector<VariantType>(reactions.first_order_loss.begin(), reactions.first_order_loss.end()),
+                        std::vector<VariantType>(reactions.simpol_phase_transfer.begin(), reactions.simpol_phase_transfer.end()),
+                        std::vector<VariantType>(reactions.aqueous_equilibrium.begin(), reactions.aqueous_equilibrium.end()),
+                        std::vector<VariantType>(reactions.wet_deposition.begin(), reactions.wet_deposition.end()),
+                        std::vector<VariantType>(reactions.henrys_law.begin(), reactions.henrys_law.end()),
+                        std::vector<VariantType>(reactions.photolysis.begin(), reactions.photolysis.end()),
+                        std::vector<VariantType>(reactions.surface.begin(), reactions.surface.end()),
+                        std::vector<VariantType>(reactions.troe.begin(), reactions.troe.end()),
+                        std::vector<VariantType>(reactions.tunneling.begin(), reactions.tunneling.end()),
+                        std::vector<VariantType>(reactions.user_defined.begin(), reactions.user_defined.end()) }
+  {
+  }
+
+  py::object next()
+  {
+    while (outer_index < reaction_lists.size())
+    {
+      const auto &vec = reaction_lists[outer_index];
+      if (inner_index < vec.size())
+      {
+        return std::visit([](auto &&arg) { return py::cast(arg); }, vec[inner_index++]);
+      }
+      ++outer_index;
+      inner_index = 0;
+    }
+    throw py::stop_iteration();
+  }
+};
+
+std::vector<ReactionComponent> get_reaction_components(const py::list& components)
+{
+  std::vector<ReactionComponent> reaction_components;
+  for (const auto &item : components) {
+    if (py::isinstance<Species>(item)) {
+        ReactionComponent component;
+        component.species_name = item.cast<Species>().name;
+        reaction_components.push_back(component);
+    } else if (py::isinstance<py::tuple>(item) && py::len(item.cast<py::tuple>()) == 2) {
+        auto item_tuple = item.cast<py::tuple>();
+        if (py::isinstance<py::float_>(item_tuple[0]) && py::isinstance<Species>(item_tuple[1])) {
+            ReactionComponent component;
+            component.species_name = item_tuple[1].cast<Species>().name;
+            component.coefficient = item_tuple[0].cast<double>();
+            reaction_components.push_back(component);
+        } else if (py::isinstance<py::int_>(item_tuple[0]) && py::isinstance<Species>(item_tuple[1])) {
+            ReactionComponent component;
+            component.species_name = item_tuple[1].cast<Species>().name;
+            component.coefficient = item_tuple[0].cast<int>();
+            reaction_components.push_back(component);
+        } else {
+            throw py::value_error("Invalid tuple format. Expected (float, Species).");
+        }
+    } else {
+        throw py::value_error("Invalid type for reactant. Expected a Species or a tuple of (float, Species).");
+    }
+  }
+  std::unordered_set<std::string> component_names;
+  for (const auto &component : reaction_components) {
+    if (!component_names.insert(component.species_name).second) {
+        throw py::value_error("Duplicate reaction component name found: " + component.species_name);
+    }
+  }
+  return reaction_components;
+}
+
+Reactions create_reactions(const py::list& reactions)
+{
+  Reactions reaction_obj;
+  for (const auto &item : reactions) {
+    if (py::isinstance<Arrhenius>(item)) {
+      reaction_obj.arrhenius.push_back(item.cast<Arrhenius>());
+    } else if (py::isinstance<Branched>(item)) {
+      reaction_obj.branched.push_back(item.cast<Branched>());
+    } else if (py::isinstance<CondensedPhaseArrhenius>(item)) {
+      reaction_obj.condensed_phase_arrhenius.push_back(item.cast<CondensedPhaseArrhenius>());
+    } else if (py::isinstance<CondensedPhasePhotolysis>(item)) {
+      reaction_obj.condensed_phase_photolysis.push_back(item.cast<CondensedPhasePhotolysis>());
+    } else if (py::isinstance<Emission>(item)) {
+      reaction_obj.emission.push_back(item.cast<Emission>());
+    } else if (py::isinstance<FirstOrderLoss>(item)) {
+      reaction_obj.first_order_loss.push_back(item.cast<FirstOrderLoss>());
+    } else if (py::isinstance<SimpolPhaseTransfer>(item)) {
+      reaction_obj.simpol_phase_transfer.push_back(item.cast<SimpolPhaseTransfer>());
+    } else if (py::isinstance<AqueousEquilibrium>(item)) {
+      reaction_obj.aqueous_equilibrium.push_back(item.cast<AqueousEquilibrium>());
+    } else if (py::isinstance<WetDeposition>(item)) {
+      reaction_obj.wet_deposition.push_back(item.cast<WetDeposition>());
+    } else if (py::isinstance<HenrysLaw>(item)) {
+      reaction_obj.henrys_law.push_back(item.cast<HenrysLaw>());
+    } else if (py::isinstance<Photolysis>(item)) {
+      reaction_obj.photolysis.push_back(item.cast<Photolysis>());
+    } else if (py::isinstance<Surface>(item)) {
+      reaction_obj.surface.push_back(item.cast<Surface>());
+    } else if (py::isinstance<Troe>(item)) {
+      reaction_obj.troe.push_back(item.cast<Troe>());
+    } else if (py::isinstance<Tunneling>(item)) {
+      reaction_obj.tunneling.push_back(item.cast<Tunneling>());
+    } else if (py::isinstance<UserDefined>(item)) {
+      reaction_obj.user_defined.push_back(item.cast<UserDefined>());
+    } else {
+        throw py::value_error("Invalid reaction type.");
+    }
+  }
+  return reaction_obj;
+}
+
+void bind_mechanism_configuration(py::module_ & mechanism_configuration)
+{
+  py::enum_<ReactionType>(mechanism_configuration, "_ReactionType")
+      .value("Arrhenius", ReactionType::Arrhenius)
+      .value("Branched", ReactionType::Branched)
+      .value("CondensedPhaseArrhenius", ReactionType::CondensedPhaseArrhenius)
+      .value("CondensedPhasePhotolysis", ReactionType::CondensedPhasePhotolysis)
+      .value("Emission", ReactionType::Emission)
+      .value("FirstOrderLoss", ReactionType::FirstOrderLoss)
+      .value("SimpolPhaseTransfer", ReactionType::SimpolPhaseTransfer)
+      .value("AqueousEquilibrium", ReactionType::AqueousEquilibrium)
+      .value("WetDeposition", ReactionType::WetDeposition)
+      .value("HenrysLaw", ReactionType::HenrysLaw)
+      .value("Photolysis", ReactionType::Photolysis)
+      .value("Surface", ReactionType::Surface)
+      .value("Troe", ReactionType::Troe)
+      .value("Tunneling", ReactionType::Tunneling)
+      .value("UserDefined", ReactionType::UserDefined);
+
+  py::class_<Species>(mechanism_configuration, "_Species")
+      .def(py::init<>())
+      .def_readwrite("name", &Species::name)
+      .def_readwrite("absolute_tolerance", &Species::absolute_tolerance)
+      .def_readwrite("diffusion_coefficient_m2_s", &Species::diffusion_coefficient)
+      .def_readwrite("molecular_weight_kg_mol", &Species::molecular_weight)
+      .def_readwrite("HLC_298K_mol_m3_Pa", &Species::henrys_law_constant_298)
+      .def_readwrite("HLC_exponential_factor_K", &Species::henrys_law_constant_exponential_factor)
+      .def_readwrite("N_star", &Species::n_star)
+      .def_readwrite("density_kg_m3", &Species::density)
+      .def_readwrite("tracer_type", &Species::tracer_type)
+      .def_readwrite("other_properties", &Species::unknown_properties)
+      .def("__str__", [](const Species &s) { return s.name; })
+      .def("__repr__", [](const Species &s) { return "<Species: " + s.name + ">"; });
+
+  py::class_<Phase>(mechanism_configuration, "_Phase")
+      .def(py::init<>())
+      .def_readwrite("name", &Phase::name)
+      .def_readwrite("species", &Phase::species)
+      .def_readwrite("other_properties", &Phase::unknown_properties)
+      .def("__str__", [](const Phase &p) { return p.name; })
+      .def("__repr__", [](const Phase &p) { return "<Phase: " + p.name + ">"; });
+
+  py::class_<ReactionComponent>(mechanism_configuration, "_ReactionComponent")
+      .def(py::init<>())
+      .def(py::init([](const std::string &species_name) {
+          ReactionComponent rc;
+          rc.species_name = species_name;
+          return rc;
+      }))
+      .def(py::init([](const std::string &species_name, double coefficient) {
+          ReactionComponent rc;
+          rc.species_name = species_name;
+          rc.coefficient = coefficient;
+          return rc;
+      }))
+      .def_readwrite("species_name", &ReactionComponent::species_name)
+      .def_readwrite("coefficient", &ReactionComponent::coefficient)
+      .def_readwrite("other_properties", &ReactionComponent::unknown_properties)
+      .def("__str__", [](const ReactionComponent &rc) { return rc.species_name; })
+      .def("__repr__", [](const ReactionComponent &rc) { return "<ReactionComponent: " + rc.species_name + ">"; });
+
+  py::class_<Arrhenius>(mechanism_configuration, "_Arrhenius")
+      .def(py::init<>())
+      .def_readwrite("A", &Arrhenius::A)
+      .def_readwrite("B", &Arrhenius::B)
+      .def_readwrite("C", &Arrhenius::C)
+      .def_readwrite("D", &Arrhenius::D)
+      .def_readwrite("E", &Arrhenius::E)
+      .def_readwrite("reactants", &Arrhenius::reactants)
+      .def_readwrite("products", &Arrhenius::products)
+      .def_readwrite("name", &Arrhenius::name)
+      .def_readwrite("gas_phase", &Arrhenius::gas_phase)
+      .def_readwrite("other_properties", &Arrhenius::unknown_properties)
+      .def("__str__", [](const Arrhenius &a) { return a.name; })
+      .def("__repr__", [](const Arrhenius &a) { return "<Arrhenius: " + a.name + ">"; })
+      .def_property_readonly("type", [](const Arrhenius &) { return ReactionType::Arrhenius; });
+
+  py::class_<CondensedPhaseArrhenius>(mechanism_configuration, "_CondensedPhaseArrhenius")
+      .def(py::init<>())
+      .def_readwrite("A", &CondensedPhaseArrhenius::A)
+      .def_readwrite("B", &CondensedPhaseArrhenius::B)
+      .def_readwrite("C", &CondensedPhaseArrhenius::C)
+      .def_readwrite("D", &CondensedPhaseArrhenius::D)
+      .def_readwrite("E", &CondensedPhaseArrhenius::E)
+      .def_readwrite("reactants", &CondensedPhaseArrhenius::reactants)
+      .def_readwrite("products", &CondensedPhaseArrhenius::products)
+      .def_readwrite("name", &CondensedPhaseArrhenius::name)
+      .def_readwrite("aerosol_phase", &CondensedPhaseArrhenius::aerosol_phase)
+      .def_readwrite("aerosol_phase_water", &CondensedPhaseArrhenius::aerosol_phase_water)
+      .def_readwrite("other_properties", &CondensedPhaseArrhenius::unknown_properties)
+      .def("__str__", [](const CondensedPhaseArrhenius &cpa) { return cpa.name; })
+      .def("__repr__", [](const CondensedPhaseArrhenius &cpa) { return "<CondensedPhaseArrhenius: " + cpa.name + ">"; })
+      .def_property_readonly("type", [](const CondensedPhaseArrhenius &) { return ReactionType::CondensedPhaseArrhenius; });
+
+  py::class_<Troe>(mechanism_configuration, "_Troe")
+      .def(py::init<>())
+      .def_readwrite("k0_A", &Troe::k0_A)
+      .def_readwrite("k0_B", &Troe::k0_B)
+      .def_readwrite("k0_C", &Troe::k0_C)
+      .def_readwrite("kinf_A", &Troe::kinf_A)
+      .def_readwrite("kinf_B", &Troe::kinf_B)
+      .def_readwrite("kinf_C", &Troe::kinf_C)
+      .def_readwrite("Fc", &Troe::Fc)
+      .def_readwrite("N", &Troe::N)
+      .def_readwrite("reactants", &Troe::reactants)
+      .def_readwrite("products", &Troe::products)
+      .def_readwrite("name", &Troe::name)
+      .def_readwrite("gas_phase", &Troe::gas_phase)
+      .def_readwrite("other_properties", &Troe::unknown_properties)
+      .def("__str__", [](const Troe &t) { return t.name; })
+      .def("__repr__", [](const Troe &t) { return "<Troe: " + t.name + ">"; })
+      .def_property_readonly("type", [](const Troe &) { return ReactionType::Troe; });
+
+  py::class_<Branched>(mechanism_configuration, "_Branched")
+      .def(py::init<>())
+      .def_readwrite("X", &Branched::X)
+      .def_readwrite("Y", &Branched::Y)
+      .def_readwrite("a0", &Branched::a0)
+      .def_readwrite("n", &Branched::n)
+      .def_readwrite("reactants", &Branched::reactants)
+      .def_readwrite("nitrate_products", &Branched::nitrate_products)
+      .def_readwrite("alkoxy_products", &Branched::alkoxy_products)
+      .def_readwrite("name", &Branched::name)
+      .def_readwrite("gas_phase", &Branched::gas_phase)
+      .def_readwrite("other_properties", &Branched::unknown_properties)
+      .def("__str__", [](const Branched &b) { return b.name; })
+      .def("__repr__", [](const Branched &b) { return "<Branched: " + b.name + ">"; })
+      .def_property_readonly("type", [](const Branched &) { return ReactionType::Branched; });
+
+  py::class_<Tunneling>(mechanism_configuration, "_Tunneling")
+      .def(py::init<>())
+      .def_readwrite("A", &Tunneling::A)
+      .def_readwrite("B", &Tunneling::B)
+      .def_readwrite("C", &Tunneling::C)
+      .def_readwrite("reactants", &Tunneling::reactants)
+      .def_readwrite("products", &Tunneling::products)
+      .def_readwrite("name", &Tunneling::name)
+      .def_readwrite("gas_phase", &Tunneling::gas_phase)
+      .def_readwrite("other_properties", &Tunneling::unknown_properties)
+      .def("__str__", [](const Tunneling &t) { return t.name; })
+      .def("__repr__", [](const Tunneling &t) { return "<Tunneling: " + t.name + ">"; })
+      .def_property_readonly("type", [](const Tunneling &) { return ReactionType::Tunneling; });
+
+  py::class_<Surface>(mechanism_configuration, "_Surface")
+      .def(py::init<>())
+      .def_readwrite("reaction_probability", &Surface::reaction_probability)
+      .def_readwrite("gas_phase_species", &Surface::gas_phase_species)
+      .def_readwrite("gas_phase_products", &Surface::gas_phase_products)
+      .def_readwrite("name", &Surface::name)
+      .def_readwrite("gas_phase", &Surface::gas_phase)
+      .def_readwrite("aerosol_phase", &Surface::aerosol_phase)
+      .def_readwrite("other_properties", &Surface::unknown_properties)
+      .def("__str__", [](const Surface &s) { return s.name; })
+      .def("__repr__", [](const Surface &s) { return "<Surface: " + s.name + ">"; })
+      .def_property_readonly("type", [](const Surface &) { return ReactionType::Surface; });
+
+  py::class_<Photolysis>(mechanism_configuration, "_Photolysis")
+      .def(py::init<>())
+      .def_readwrite("scaling_factor", &Photolysis::scaling_factor)
+      .def_readwrite("reactants", &Photolysis::reactants)
+      .def_readwrite("products", &Photolysis::products)
+      .def_readwrite("name", &Photolysis::name)
+      .def_readwrite("gas_phase", &Photolysis::gas_phase)
+      .def_readwrite("other_properties", &Photolysis::unknown_properties)
+      .def("__str__", [](const Photolysis &p) { return p.name; })
+      .def("__repr__", [](const Photolysis &p) { return "<Photolysis: " + p.name + ">"; })
+      .def_property_readonly("type", [](const Photolysis &) { return ReactionType::Photolysis; });
+
+  py::class_<CondensedPhasePhotolysis>(mechanism_configuration, "_CondensedPhasePhotolysis")
+      .def(py::init<>())
+      .def_readwrite("scaling_factor", &CondensedPhasePhotolysis::scaling_factor)
+      .def_readwrite("reactants", &CondensedPhasePhotolysis::reactants)
+      .def_readwrite("products", &CondensedPhasePhotolysis::products)
+      .def_readwrite("name", &CondensedPhasePhotolysis::name)
+      .def_readwrite("aerosol_phase", &CondensedPhasePhotolysis::aerosol_phase)
+      .def_readwrite("aerosol_phase_water", &CondensedPhasePhotolysis::aerosol_phase_water)
+      .def_readwrite("other_properties", &CondensedPhasePhotolysis::unknown_properties)
+      .def("__str__", [](const CondensedPhasePhotolysis &cpp) { return cpp.name; })
+      .def("__repr__", [](const CondensedPhasePhotolysis &cpp) { return "<CondensedPhasePhotolysis: " + cpp.name + ">"; })
+      .def_property_readonly("type", [](const CondensedPhasePhotolysis &) { return ReactionType::CondensedPhasePhotolysis; });
+
+  py::class_<Emission>(mechanism_configuration, "_Emission")
+      .def(py::init<>())
+      .def_readwrite("scaling_factor", &Emission::scaling_factor)
+      .def_readwrite("products", &Emission::products)
+      .def_readwrite("name", &Emission::name)
+      .def_readwrite("gas_phase", &Emission::gas_phase)
+      .def_readwrite("other_properties", &Emission::unknown_properties)
+      .def("__str__", [](const Emission &e) { return e.name; })
+      .def("__repr__", [](const Emission &e) { return "<Emission: " + e.name + ">"; })
+      .def_property_readonly("type", [](const Emission &) { return ReactionType::Emission; });
+
+  py::class_<FirstOrderLoss>(mechanism_configuration, "_FirstOrderLoss")
+      .def(py::init<>())
+      .def_readwrite("scaling_factor", &FirstOrderLoss::scaling_factor)
+      .def_readwrite("reactants", &FirstOrderLoss::reactants)
+      .def_readwrite("name", &FirstOrderLoss::name)
+      .def_readwrite("gas_phase", &FirstOrderLoss::gas_phase)
+      .def_readwrite("other_properties", &FirstOrderLoss::unknown_properties)
+      .def("__str__", [](const FirstOrderLoss &fol) { return fol.name; })
+      .def("__repr__", [](const FirstOrderLoss &fol) { return "<FirstOrderLoss: " + fol.name + ">"; })
+      .def_property_readonly("type", [](const FirstOrderLoss &) { return ReactionType::FirstOrderLoss; });
+
+  py::class_<AqueousEquilibrium>(mechanism_configuration, "_AqueousEquilibrium")
+      .def(py::init<>())
+      .def_readwrite("name", &AqueousEquilibrium::name)
+      .def_readwrite("gas_phase", &AqueousEquilibrium::gas_phase)
+      .def_readwrite("aerosol_phase", &AqueousEquilibrium::aerosol_phase)
+      .def_readwrite("aerosol_phase_water", &AqueousEquilibrium::aerosol_phase_water)
+      .def_readwrite("reactants", &AqueousEquilibrium::reactants)
+      .def_readwrite("products", &AqueousEquilibrium::products)
+      .def_readwrite("A", &AqueousEquilibrium::A)
+      .def_readwrite("C", &AqueousEquilibrium::C)
+      .def_readwrite("k_reverse", &AqueousEquilibrium::k_reverse)
+      .def_readwrite("other_properties", &AqueousEquilibrium::unknown_properties)
+      .def("__str__", [](const AqueousEquilibrium &ae) { return ae.name; })
+      .def("__repr__", [](const AqueousEquilibrium &ae) { return "<AqueousEquilibrium: " + ae.name + ">"; })
+      .def_property_readonly("type", [](const AqueousEquilibrium &) { return ReactionType::AqueousEquilibrium; });
+
+  py::class_<WetDeposition>(mechanism_configuration, "_WetDeposition")
+      .def(py::init<>())
+      .def_readwrite("scaling_factor", &WetDeposition::scaling_factor)
+      .def_readwrite("name", &WetDeposition::name)
+      .def_readwrite("aerosol_phase", &WetDeposition::aerosol_phase)
+      .def_readwrite("other_properties", &WetDeposition::unknown_properties)
+      .def("__str__", [](const WetDeposition &wd) { return wd.name; })
+      .def("__repr__", [](const WetDeposition &wd) { return "<WetDeposition: " + wd.name + ">"; })
+      .def_property_readonly("type", [](const WetDeposition &) { return ReactionType::WetDeposition; });
+
+  py::class_<HenrysLaw>(mechanism_configuration, "_HenrysLaw")
+      .def(py::init<>())
+      .def_readwrite("name", &HenrysLaw::name)
+      .def_readwrite("gas_phase", &HenrysLaw::gas_phase)
+      .def_readwrite("gas_phase_species", &HenrysLaw::gas_phase_species)
+      .def_readwrite("aerosol_phase", &HenrysLaw::aerosol_phase)
+      .def_readwrite("aerosol_phase_water", &HenrysLaw::aerosol_phase_water)
+      .def_readwrite("aerosol_phase_species", &HenrysLaw::aerosol_phase_species)
+      .def_readwrite("other_properties", &HenrysLaw::unknown_properties)
+      .def("__str__", [](const HenrysLaw &hl) { return hl.name; })
+      .def("__repr__", [](const HenrysLaw &hl) { return "<HenrysLaw: " + hl.name + ">"; })
+      .def_property_readonly("type", [](const HenrysLaw &) { return ReactionType::HenrysLaw; });
+
+  py::class_<SimpolPhaseTransfer>(mechanism_configuration, "_SimpolPhaseTransfer")
+      .def(py::init<>())
+      .def_readwrite("gas_phase", &SimpolPhaseTransfer::gas_phase)
+      .def_readwrite("gas_phase_species", &SimpolPhaseTransfer::gas_phase_species)
+      .def_readwrite("aerosol_phase", &SimpolPhaseTransfer::aerosol_phase)
+      .def_readwrite("aerosol_phase_species", &SimpolPhaseTransfer::aerosol_phase_species)
+      .def_readwrite("name", &SimpolPhaseTransfer::name)
+      .def_readwrite("B", &SimpolPhaseTransfer::B)
+      .def_readwrite("other_properties", &SimpolPhaseTransfer::unknown_properties)
+      .def("__str__", [](const SimpolPhaseTransfer &spt) { return spt.name; })
+      .def("__repr__", [](const SimpolPhaseTransfer &spt) { return "<SimpolPhaseTransfer: " + spt.name + ">"; })
+      .def_property_readonly("type", [](const SimpolPhaseTransfer &) { return ReactionType::SimpolPhaseTransfer; });
+
+  py::class_<UserDefined>(mechanism_configuration, "_UserDefined")
+      .def(py::init<>())
+      .def_readwrite("scaling_factor", &UserDefined::scaling_factor)
+      .def_readwrite("reactants", &UserDefined::reactants)
+      .def_readwrite("products", &UserDefined::products)
+      .def_readwrite("name", &UserDefined::name)
+      .def_readwrite("gas_phase", &UserDefined::gas_phase)
+      .def_readwrite("other_properties", &UserDefined::unknown_properties)
+      .def("__str__", [](const UserDefined &p) { return p.name; })
+      .def("__repr__", [](const UserDefined &p) { return "<UserDefined: " + p.name + ">"; })
+      .def_property_readonly("type", [](const UserDefined &) { return ReactionType::UserDefined; });
+
+  py::class_<Reactions>(mechanism_configuration, "_Reactions")
+      .def(py::init<>())
+      .def(py::init([](const py::list &reactions) {
+          return create_reactions(reactions);
+      }))
+      .def_readwrite("arrhenius", &Reactions::arrhenius)
+      .def_readwrite("branched", &Reactions::branched)
+      .def_readwrite("condensed_phase_arrhenius", &Reactions::condensed_phase_arrhenius)
+      .def_readwrite("condensed_phase_photolysis", &Reactions::condensed_phase_photolysis)
+      .def_readwrite("emission", &Reactions::emission)
+      .def_readwrite("first_order_loss", &Reactions::first_order_loss)
+      .def_readwrite("simpol_phase_transfer", &Reactions::simpol_phase_transfer)
+      .def_readwrite("aqueous_equilibrium", &Reactions::aqueous_equilibrium)
+      .def_readwrite("wet_deposition", &Reactions::wet_deposition)
+      .def_readwrite("henrys_law", &Reactions::henrys_law)
+      .def_readwrite("photolysis", &Reactions::photolysis)
+      .def_readwrite("surface", &Reactions::surface)
+      .def_readwrite("troe", &Reactions::troe)
+      .def_readwrite("tunneling", &Reactions::tunneling)
+      .def_readwrite("user_defined", &Reactions::user_defined)
+      .def(
+          "__len__",
+          [](const Reactions &r)
+          {
+            return r.arrhenius.size() + r.branched.size() + r.condensed_phase_arrhenius.size() + r.condensed_phase_photolysis.size() +
+                   r.emission.size() + r.first_order_loss.size() + r.simpol_phase_transfer.size() + r.aqueous_equilibrium.size() +
+                   r.wet_deposition.size() + r.henrys_law.size() + r.photolysis.size() + r.surface.size() + r.troe.size() + r.tunneling.size() +
+                   r.user_defined.size();
+          })
+      .def("__str__", [](const Reactions &r) { return "Reactions"; })
+      .def("__repr__", [](const Reactions &r) { return "<Reactions>"; })
+      .def("__iter__", [](Reactions &r) { return ReactionsIterator(r); });
+
+  py::class_<ReactionsIterator>(mechanism_configuration, "_ReactionsIterator")
+      .def("__iter__", [](ReactionsIterator &it) -> ReactionsIterator & { return it; })
+      .def("__next__", &ReactionsIterator::next);
+
+  py::class_<Mechanism>(mechanism_configuration, "_Mechanism")
+      .def(py::init<>())
+      .def_readwrite("name", &Mechanism::name)
+      .def_readwrite("species", &Mechanism::species)
+      .def_readwrite("phases", &Mechanism::phases)
+      .def_readwrite("reactions", &Mechanism::reactions)
+      .def_readwrite("version", &Mechanism::version)
+      .def("__str__", [](const Mechanism &m) { return m.name; })
+      .def("__repr__", [](const Mechanism &m) { return "<Mechanism: " + m.name + ">"; });
+
+  py::class_<mechanism_configuration::Version>(mechanism_configuration, "_Version")
+      .def(py::init<>())
+      .def(py::init<unsigned int, unsigned int, unsigned int>())
+      .def(py::init<std::string>())
+      .def_readwrite("major", &mechanism_configuration::Version::major)
+      .def_readwrite("minor", &mechanism_configuration::Version::minor)
+      .def_readwrite("patch", &mechanism_configuration::Version::patch)
+      .def("to_string", &mechanism_configuration::Version::to_string)
+      .def("__str__", &mechanism_configuration::Version::to_string)
+      .def("__repr__", [](const mechanism_configuration::Version &v) { return "<Version: " + v.to_string() + ">"; });
+
+  using V1Parser = mechanism_configuration::v1::Parser;
+
+  py::class_<V1Parser>(mechanism_configuration, "_Parser")
+      .def(py::init<>())
+      .def(
+          "parse",
+          [](V1Parser &self, const std::string &path)
+          {
+            auto parsed = self.Parse(std::filesystem::path(path));
+            if (parsed)
+            {
+              return *parsed;
+            }
+            else
+            {
+              std::string error = "Error parsing file: " + path + "\n";
+              for (auto &e : parsed.errors)
+              {
+                error += e.second + "\n";
+              }
+              throw std::runtime_error(error);
+            }
+          });
+}