feat(composition): added az_to_species binding and added bindings for fourdst exceptions

build-python/meson.build

@@ -34,6 +34,7 @@ py_installation.install_sources(
         meson.project_source_root() + '/src-pybind/fourdst/_phys/atomic.pyi',
         meson.project_source_root() + '/src-pybind/fourdst/_phys/config.pyi',
         meson.project_source_root() + '/src-pybind/fourdst/_phys/constants.pyi',
+        meson.project_source_root() + '/src-pybind/fourdst/_phys/exceptions.pyi',
     ),
     subdir: 'fourdst/',
 )

meson.build

@@ -1,4 +1,4 @@
-project('fourdst', 'cpp', version: 'v0.9.6', default_options: ['cpp_std=c++23'], meson_version: '>=1.5.0')
+project('fourdst', 'cpp', version: 'v0.9.7', default_options: ['cpp_std=c++23'], meson_version: '>=1.5.0')
 
 add_project_arguments('-fvisibility=default', language: 'cpp')
 

src-pybind/bindings.cpp

@@ -9,6 +9,9 @@
 PYBIND11_MODULE(_phys, m) {
     m.doc() = "Python bindings for the fourdst utility modules which are a part of the 4D-STAR project.";
 
+    auto exceptionMod = m.def_submodule("exceptions", "Exception bindings");
+    register_comp_exceptions(exceptionMod);
+
     auto atomicMod = m.def_submodule("atomic", "Species bindings");
     register_species_bindings(atomicMod);
 

src-pybind/composition/bindings.cpp

@@ -12,6 +12,7 @@
 #include "fourdst/atomic/species.h"
 #include "fourdst/composition/utils.h"
 #include "fourdst/composition/utils/composition_hash.h"
+#include "fourdst/composition/exceptions/exceptions_composition.h"
 
 namespace py = pybind11;
 
@@ -335,7 +336,7 @@ void register_comp_bindings(pybind11::module &m) {
 
 }
 
-void register_species_bindings(const pybind11::module &chem_submodule) {
+void register_species_bindings(pybind11::module &chem_submodule) {
      // --- Bindings for species module ---
      py::class_<fourdst::atomic::Species>(chem_submodule, "Species")
           .def("mass", &fourdst::atomic::Species::mass, "Get atomic mass (amu)")
@@ -372,4 +373,35 @@ void register_species_bindings(const pybind11::module &chem_submodule) {
 
 
      chem_submodule.attr("species") = py::cast(fourdst::atomic::species); // Expose the species map
+
+     auto replace_dash_with_underscore = [](const std::string& str) {
+          std::string result = str;
+          std::ranges::replace(result, '-', '_');
+          return result;
+     };
+
+     for (const auto& [name, species] : fourdst::atomic::species) {
+          chem_submodule.attr(replace_dash_with_underscore(name).c_str()) = py::cast(species);
+     }
+
+     chem_submodule.def("az_to_species",
+          [](const int a, const int z) {
+               const auto result = fourdst::atomic::az_to_species(a, z);
+               if (!result) {
+                    throw fourdst::composition::exceptions::SpeciesError(std::format("Species with A={} and Z={} not found.", a, z));
+               }
+               return result.value();
+          },
+          py::arg("a"),
+          py::arg("z"),
+          "Get Species object from proton number (Z) and mass number (A)."
+     );
+}
+
+void register_comp_exceptions(pybind11::module &m) {
+     py::register_exception<fourdst::composition::exceptions::CompositionError>(m, "CompositionError");
+     py::register_exception<fourdst::composition::exceptions::InvalidCompositionError>(m, "InvalidCompositionError", m.attr("CompositionError"));
+     py::register_exception<fourdst::composition::exceptions::SpeciesError>(m, "SpeciesError");
+     py::register_exception<fourdst::composition::exceptions::UnknownSymbolError>(m, "UnknownSymbolError", m.attr("SpeciesError"));
+     py::register_exception<fourdst::composition::exceptions::UnregisteredSymbolError>(m, "UnregisteredSymbolError", m.attr("SpeciesError"));
 }

src-pybind/composition/bindings.h

@@ -2,5 +2,7 @@
 
 #include <pybind11/pybind11.h>
 
+void register_comp_exceptions(pybind11::module &m);
+void register_species_bindings(pybind11::module &m);
 void register_comp_bindings(pybind11::module &m);
-void register_species_bindings(const pybind11::module &m);
+

src-pybind/fourdst/_phys/__init__.pyi

@@ -6,4 +6,5 @@ from . import atomic
 from . import composition
 from . import config
 from . import constants
-__all__: list[str] = ['atomic', 'composition', 'config', 'constants']
+from . import exceptions
+__all__: list[str] = ['atomic', 'composition', 'config', 'constants', 'exceptions']

src-pybind/fourdst/_phys/exceptions.pyi

@@ -0,0 +1,15 @@
+"""
+Exception bindings
+"""
+from __future__ import annotations
+__all__: list[str] = ['CompositionError', 'InvalidCompositionError', 'SpeciesError', 'UnknownSymbolError', 'UnregisteredSymbolError']
+class CompositionError(Exception):
+    pass
+class InvalidCompositionError(CompositionError):
+    pass
+class SpeciesError(Exception):
+    pass
+class UnknownSymbolError(SpeciesError):
+    pass
+class UnregisteredSymbolError(SpeciesError):
+    pass