feat(python): added robust python bindings covering the entire codebase

src/include/gridfire/partition/composite/partition_composite.h

@@ -0,0 +1,33 @@
+#pragma once
+
+#include "gridfire/partition/partition_abstract.h"
+#include "gridfire/partition/partition_types.h"
+
+#include "fourdst/logging/logging.h"
+
+#include <string>
+#include <unordered_map>
+#include <vector>
+
+#include <memory>
+
+
+namespace gridfire::partition {
+    class CompositePartitionFunction final : public PartitionFunction {
+    public:
+        explicit CompositePartitionFunction(const std::vector<BasePartitionType>& partitionFunctions);
+        CompositePartitionFunction(const CompositePartitionFunction& other);
+        [[nodiscard]] double evaluate(int z, int a, double T9) const override;
+        [[nodiscard]] double evaluateDerivative(int z, int a, double T9) const override;
+        [[nodiscard]] bool supports(int z, int a) const override;
+        [[nodiscard]] std::string type() const override;
+        [[nodiscard]] std::unique_ptr<PartitionFunction> clone() const override {
+            return std::make_unique<CompositePartitionFunction>(*this);
+        }
+    private:
+        quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
+        std::vector<std::unique_ptr<PartitionFunction>> m_partitionFunctions; ///< Set of partition functions to use in the composite partition function.
+    private:
+        std::unique_ptr<PartitionFunction> selectPartitionFunction(const BasePartitionType type) const;
+    };
+}

src/include/gridfire/partition/partition.h

@@ -0,0 +1,8 @@
+#pragma once
+
+#include "gridfire/partition/partition_types.h"
+#include "gridfire/partition/partition_abstract.h"
+#include "gridfire/partition/partition_ground.h"
+#include "gridfire/partition/partition_rauscher_thielemann.h"
+#include "gridfire/partition/rauscher_thielemann_partition_data_record.h"
+#include "gridfire/partition/composite/partition_composite.h"

src/include/gridfire/partition/partition_abstract.h

@@ -0,0 +1,16 @@
+#pragma once
+
+#include <string>
+#include <memory>
+
+namespace gridfire::partition {
+    class PartitionFunction {
+    public:
+        virtual ~PartitionFunction() = default;
+        [[nodiscard]] virtual double evaluate(int z, int a, double T9) const = 0;
+        [[nodiscard]] virtual double evaluateDerivative(int z, int a, double T9) const = 0;
+        [[nodiscard]] virtual bool supports(int z, int a) const = 0;
+        [[nodiscard]] virtual std::string type() const = 0;
+        [[nodiscard]] virtual std::unique_ptr<PartitionFunction> clone() const = 0;
+    };
+}

src/include/gridfire/partition/partition_ground.h

@@ -0,0 +1,42 @@
+#pragma once
+
+#include "gridfire/partition/partition_abstract.h"
+
+#include "fourdst/logging/logging.h"
+
+#include <unordered_map>
+#include <memory>
+
+#include "quill/Logger.h"
+
+namespace gridfire::partition {
+    class GroundStatePartitionFunction final : public PartitionFunction {
+    public:
+        GroundStatePartitionFunction();
+        double evaluate(
+            const int z,
+            const int a,
+            const double T9
+        ) const override;
+        double evaluateDerivative(
+            const int z,
+            const int a,
+            const double T9
+        ) const override;
+        bool supports(
+            const int z,
+            const int a
+        ) const override;
+        std::string type() const override { return "GroundState"; }
+        std::unique_ptr<PartitionFunction> clone() const override {
+            return std::make_unique<GroundStatePartitionFunction>(*this);
+        }
+    private:
+        quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
+        std::unordered_map<int, double> m_ground_state_spin;
+        static constexpr int make_key(
+            const int z,
+        const int a);
+    };
+
+}

src/include/gridfire/partition/partition_rauscher_thielemann.h

@@ -0,0 +1,60 @@
+#pragma once
+
+#include "gridfire/partition/partition_abstract.h"
+
+#include "fourdst/logging/logging.h"
+
+#include <string>
+#include <vector>
+#include <unordered_map>
+#include <array>
+#include <utility>
+#include <memory>
+
+namespace gridfire::partition {
+    class RauscherThielemannPartitionFunction final : public PartitionFunction {
+    public:
+        RauscherThielemannPartitionFunction();
+        double evaluate(int z, int a, double T9) const override;
+        double evaluateDerivative(int z, int a, double T9) const override;
+        bool supports(int z, int a) const override;
+        std::string type() const override { return "RauscherThielemann"; }
+    private:
+        enum Bounds {
+            FRONT,
+            BACK,
+            MIDDLE
+        };
+    private:
+        struct IsotopeData {
+            double ground_state_spin;
+            std::array<double, 24> normalized_g_values;
+        };
+        struct InterpolationPoints {
+            double T9_high;
+            double G_norm_high;
+            double T9_low;
+            double G_norm_low;
+        };
+        struct IdentifiedIsotope {
+            Bounds bound;
+            const IsotopeData& data;
+            size_t upperIndex;
+            size_t lowerIndex;
+        };
+        std::unique_ptr<PartitionFunction> clone() const override {
+            return std::make_unique<RauscherThielemannPartitionFunction>(*this);
+        }
+    private:
+        quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
+        std::unordered_map<int, IsotopeData> m_partitionData;
+    private:
+        static InterpolationPoints get_interpolation_points(
+            const size_t upper_index,
+            const size_t lower_index,
+            const std::array<double, 24>& normalized_g_values
+        );
+        IdentifiedIsotope find(int z, int a, double T9) const;
+        static constexpr int make_key(int z, int a);
+    };
+}

src/include/gridfire/partition/partition_types.h

@@ -0,0 +1,21 @@
+#pragma once
+
+#include <unordered_map>
+#include <string>
+
+namespace gridfire::partition {
+    enum BasePartitionType {
+        RauscherThielemann, ///< Rauscher-Thielemann partition function
+        GroundState,        ///< Ground state partition function
+    };
+
+    inline std::unordered_map<BasePartitionType, std::string> basePartitionTypeToString = {
+        {RauscherThielemann, "RauscherThielemann"},
+        {GroundState, "GroundState"}
+    };
+
+    inline std::unordered_map<std::string, BasePartitionType> stringToBasePartitionType = {
+        {"RauscherThielemann", RauscherThielemann},
+        {"GroundState", GroundState}
+    };
+}

src/include/gridfire/partition/rauscher_thielemann_partition_data_record.h

@@ -0,0 +1,14 @@
+#pragma once
+
+#include <cstdint>
+
+namespace gridfire::partition::record {
+#pragma pack(push, 1)
+    struct RauscherThielemannPartitionDataRecord {
+        uint32_t z; ///< Atomic number
+        uint32_t a; ///< Mass number
+        double ground_state_spin; ///< Ground state spin
+        double normalized_g_values[24]; ///< Normalized g-values for the first 24 energy levels
+    };
+#pragma pack(pop)
+}