diff --git a/apps/CMakeLists.txt b/apps/CMakeLists.txt
index b8bb43bfcd4caaedb05dd3cddf9684e5dccd446c..514379ed3c5e67869216d844d1233579e3ebb90a 100644
--- a/apps/CMakeLists.txt
+++ b/apps/CMakeLists.txt
@@ -28,7 +28,7 @@ walberla_codegen_venv_install(
add_executable ( HeatEquationWithMaterial )
target_sources( HeatEquationWithMaterial PRIVATE CodegenHeatEquationWithMaterial.cpp )
target_link_libraries( HeatEquationWithMaterial PRIVATE walberla::blockforest walberla::core walberla::field walberla::stencil walberla::timeloop walberla::vtk walberla::pde )
-target_link_libraries( HeatEquationWithMaterial PRIVATE interpolation_template )
+target_link_libraries( HeatEquationWithMaterial PRIVATE pymatlib_interpolators )
pystencilssfg_generate_target_sources( HeatEquationWithMaterial
SCRIPTS HeatEquationKernelWithMaterial.py
diff --git a/pyproject.toml b/pyproject.toml
index d5499a57022828b4989391f2fec6b7dab691217e..92725cc71b07504bb04df9bfc9847aa2b1ba8cb4 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -42,7 +42,7 @@ test = [
requires = [
"setuptools>=69",
"wheel",
- "pybind11",
+ # "pybind11",
"ruamel.yaml>=0.15.70",
#"PyYAML",
"pandas",
diff --git a/requirements.txt b/requirements.txt
index 30df18c9e3f892d7df256c977f37bcd00e04b059..fc39e17135769596d63048d463284f1989fc5861 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -10,6 +10,6 @@ matplotlib~=3.10.0
scipy~=1.15.1
setuptools~=75.8.0
versioneer~=0.29
-pybind11~=2.14.0.dev1
+# pybind11~=2.14.0.dev1
pandas~=2.2.3
openpyxl~=3.1.5
diff --git a/setup.py b/setup.py
index 594f94fd72e39e0f3f954848372f5b2582c7d8be..5e7af273e6f4c92c384a4176bb2e26e4234b6c60 100644
--- a/setup.py
+++ b/setup.py
@@ -1,9 +1,9 @@
from setuptools import setup, find_packages, Extension
-import pybind11
+# import pybind11
# Define the extension module
-ext_modules = [
+'''ext_modules = [
Extension(
"pymatlib.core.cpp.fast_interpolation", # Module name in Python
[
@@ -16,7 +16,7 @@ ext_modules = [
extra_compile_args=['-O3', '-std=c++11'], # Enable high optimization and C++11
language='c++'
),
-]
+]'''
setup(
name='pymatlib',
@@ -44,7 +44,7 @@ setup(
'sympy>=1.7.0',
'pytest>=6.0.0',
'pystencils@git+https://i10git.cs.fau.de/pycodegen/pystencils.git@v2.0-dev',
- 'pybind11>=2.6.0',
+ # 'pybind11>=2.6.0',
],
extras_require={
'dev': [
@@ -53,6 +53,6 @@ setup(
'black', # For code formatting
],
},
- ext_modules=ext_modules,
+ # ext_modules=ext_modules,
include_package_data=True, # Include package data specified in MANIFEST.in
)
diff --git a/src/pymatlib/core/alloy.py b/src/pymatlib/core/alloy.py
index f7b51725144c70167f92c89546307c1b9102084b..e612aec3225d4b59d5ccc83b798ef7c4a515ad82 100644
--- a/src/pymatlib/core/alloy.py
+++ b/src/pymatlib/core/alloy.py
@@ -76,6 +76,7 @@ class Alloy:
latent_heat_of_vaporization: PropertyTypes = None
specific_enthalpy: PropertyTypes = None
surface_tension: PropertyTypes = None
+ temperature: PropertyTypes = None
temperature_array: np.ndarray = field(default_factory=lambda: np.array([]))
thermal_diffusivity: PropertyTypes = None
thermal_expansion_coefficient: PropertyTypes = None
diff --git a/src/pymatlib/core/cpp/CMakeLists.txt b/src/pymatlib/core/cpp/CMakeLists.txt
index 30dbbf063ab63c0e65691060a8c01345a329f481..104090d9b8f122db6ed87140b4fbe720f9235ba1 100644
--- a/src/pymatlib/core/cpp/CMakeLists.txt
+++ b/src/pymatlib/core/cpp/CMakeLists.txt
@@ -1,35 +1,33 @@
cmake_minimum_required(VERSION 3.10)
-project(fast_interpolation)
+project(pymatlib_interpolators)
# Find required packages
find_package(Python COMPONENTS Interpreter Development NumPy REQUIRED)
-execute_process(
- COMMAND ${Python_EXECUTABLE} -m pybind11 --cmakedir
- OUTPUT_VARIABLE PYBIND11_CMAKE_DIR
- OUTPUT_STRIP_TRAILING_WHITESPACE
-)
-find_package(pybind11 PATHS ${PYBIND11_CMAKE_DIR} NO_DEFAULT_PATH REQUIRED)
+# execute_process(
+# COMMAND ${Python_EXECUTABLE} -m pybind11 --cmakedir
+# OUTPUT_VARIABLE PYBIND11_CMAKE_DIR
+# OUTPUT_STRIP_TRAILING_WHITESPACE
+# )
+# find_package(pybind11 PATHS ${PYBIND11_CMAKE_DIR} NO_DEFAULT_PATH REQUIRED)
# Create interface library for header-only template implementation
-add_library(interpolation_template INTERFACE)
-target_include_directories(interpolation_template INTERFACE
- ${CMAKE_CURRENT_SOURCE_DIR}
+add_library(pymatlib_interpolators INTERFACE)
+target_include_directories(pymatlib_interpolators INTERFACE
+ # ${CMAKE_CURRENT_SOURCE_DIR}
${CMAKE_CURRENT_SOURCE_DIR}/include
)
# Add the Pybind11 module
-pybind11_add_module(fast_interpolation
- module.cpp
- binary_search_interpolation.cpp
- double_lookup_interpolation.cpp
-)
-target_include_directories(fast_interpolation PRIVATE
- ${CMAKE_CURRENT_SOURCE_DIR}/include
-)
-target_compile_features(fast_interpolation PRIVATE cxx_std_11)
-target_compile_options(fast_interpolation PRIVATE -O3)
-target_link_libraries(fast_interpolation PRIVATE
- interpolation_template
- pybind11::module
- Python::NumPy
-)
+# pybind11_add_module(fast_interpolation
+# module.cpp
+# )
+# target_include_directories(fast_interpolation PRIVATE
+# ${CMAKE_CURRENT_SOURCE_DIR}/include
+# )
+# target_compile_features(fast_interpolation PRIVATE cxx_std_11)
+# target_compile_options(fast_interpolation PRIVATE -O3)
+# target_link_libraries(fast_interpolation PRIVATE
+# interpolation_template
+# pybind11::module
+# Python::NumPy
+# )
diff --git a/src/pymatlib/core/cpp/binary_search_interpolation.cpp b/src/pymatlib/core/cpp/binary_search_interpolation.cpp
deleted file mode 100644
index 9f7926aa8e27bd9c0c8347cea5fa9f3aa6e10fba..0000000000000000000000000000000000000000
--- a/src/pymatlib/core/cpp/binary_search_interpolation.cpp
+++ /dev/null
@@ -1,61 +0,0 @@
-#include "include/binary_search_interpolation.h"
-#include <iostream>
-#include <cmath>
-
-
-double interpolate_binary_search(
- const py::array_t<double>& temperature_array,
- double h_in,
- const py::array_t<double>& energy_density_array) {
-
- static constexpr double EPSILON = 1e-6;
-
- // Get array views
- auto temp_arr = temperature_array.unchecked<1>();
- auto energy_arr = energy_density_array.unchecked<1>();
- const size_t n = temp_arr.shape(0);
-
- // Input validation
- if (temperature_array.size() != energy_density_array.size() || n < 2) {
- throw std::runtime_error("Invalid array sizes");
- }
-
- // Determine array order and cache indices
- const bool is_ascending = temp_arr(0) < temp_arr(n-1);
-
- const size_t start_idx = is_ascending ? 0 : n-1;
- const size_t end_idx = is_ascending ? n-1 : 0;
-
- // Boundary checks
- if (h_in <= energy_arr(start_idx)) return temp_arr(start_idx);
- if (h_in >= energy_arr(end_idx)) return temp_arr(end_idx);
-
- // Binary search with optimized memory access
- size_t left = 0;
- size_t right = n - 1;
-
- while (left <= right) {
- const size_t mid = (left + right) / 2;
- const double mid_val = energy_arr(mid);
-
- if (std::abs(mid_val - h_in) < EPSILON) {
- return temp_arr(mid);
- }
-
- const bool go_left = (mid_val > h_in) == is_ascending;
- if (go_left) {
- right = mid - 1;
- } else {
- left = mid + 1;
- }
- }
-
-
- // Linear interpolation
- const double x0 = energy_arr(right);
- const double x1 = energy_arr(left);
- const double y0 = temp_arr(right);
- const double y1 = temp_arr(left);
-
- return y0 + (y1 - y0) * (h_in - x0) / (x1 - x0);
-}
diff --git a/src/pymatlib/core/cpp/double_lookup_interpolation.cpp b/src/pymatlib/core/cpp/double_lookup_interpolation.cpp
deleted file mode 100644
index 0f7b10f1f434b29709103571ec118d567e7e8e5e..0000000000000000000000000000000000000000
--- a/src/pymatlib/core/cpp/double_lookup_interpolation.cpp
+++ /dev/null
@@ -1,47 +0,0 @@
-#include "include/double_lookup_interpolation.h"
-#include <iostream>
-#include <cmath>
-
-
-double interpolate_double_lookup(
- double E_target,
- const py::array_t<double>& T_eq,
- const py::array_t<double>& E_neq,
- const py::array_t<double>& E_eq,
- double inv_delta_E_eq,
- const py::array_t<int32_t>& idx_map) {
-
- // Get array views with bounds checking disabled for performance
- auto T_eq_arr = T_eq.unchecked<1>();
- auto E_neq_arr = E_neq.unchecked<1>();
- auto E_eq_arr = E_eq.unchecked<1>();
- auto idx_map_arr = idx_map.unchecked<1>();
-
- // Cache array size
- const size_t n = T_eq_arr.shape(0);
-
- // Quick boundary checks with cached values
- if (E_target <= E_neq_arr(0)) {
- return T_eq_arr(0);
- }
-
- if (E_target >= E_neq_arr(n-1)) {
- return T_eq_arr(n-1);
- }
-
- const int idx_E_eq = static_cast<int>((E_target - E_eq_arr(0)) * inv_delta_E_eq);
-
- int idx_E_neq = idx_map_arr(idx_E_eq);
-
- idx_E_neq += E_neq_arr(idx_E_neq + 1) < E_target;
-
- // Get interpolation index
- const double E1 = E_neq_arr(idx_E_neq);
- const double E2 = E_neq_arr(idx_E_neq + 1);
- const double T1 = T_eq_arr(idx_E_neq);
- const double T2 = T_eq_arr(idx_E_neq + 1);
-
- // Optimized linear interpolation
- const double slope = (T2 - T1) / (E2 - E1);
- return T1 + slope * (E_target - E1);
-}
diff --git a/src/pymatlib/core/cpp/include/binary_search_interpolation.h b/src/pymatlib/core/cpp/include/binary_search_interpolation.h
deleted file mode 100644
index 2b4dc4cbd5ca06e74f6e008ef7ad5e53daddb534..0000000000000000000000000000000000000000
--- a/src/pymatlib/core/cpp/include/binary_search_interpolation.h
+++ /dev/null
@@ -1,20 +0,0 @@
-#pragma once
-#include <pybind11/pybind11.h>
-#include <pybind11/numpy.h>
-#include "interpolate_binary_search_cpp.h"
-
-namespace py = pybind11;
-
-/**
- * Fast temperature interpolation using interpolation search with binary fallback
- *
- * @param temperature_array Array of temperature values (monotonically decreasing)
- * @param h_in Energy density value to interpolate
- * @param energy_density_array Array of energy density values (monotonically decreasing)
- * @return Interpolated temperature value
- * @throws std::runtime_error if arrays have different lengths or wrong monotonicity
- */
-double interpolate_binary_search(
- const py::array_t<double>& temperature_array,
- double h_in,
- const py::array_t<double>& energy_density_array);
diff --git a/src/pymatlib/core/cpp/include/double_lookup_interpolation.h b/src/pymatlib/core/cpp/include/double_lookup_interpolation.h
deleted file mode 100644
index 62efae5cd7fd149a5fb8a74670e0a4620494c3c7..0000000000000000000000000000000000000000
--- a/src/pymatlib/core/cpp/include/double_lookup_interpolation.h
+++ /dev/null
@@ -1,18 +0,0 @@
-#ifndef DOUBLE_LOOKUP_INTERPOLATION_H
-#define DOUBLE_LOOKUP_INTERPOLATION_H
-
-#include <pybind11/pybind11.h>
-#include <pybind11/numpy.h>
-#include "interpolate_double_lookup_cpp.h"
-
-namespace py = pybind11;
-
-double interpolate_double_lookup(
- double E_target,
- const py::array_t<double>& T_eq,
- const py::array_t<double>& E_neq,
- const py::array_t<double>& E_eq,
- double inv_delta_E_eq,
- const py::array_t<int32_t>& idx_map);
-
-#endif // DOUBLE_LOOKUP_INTERPOLATION_H
diff --git a/src/pymatlib/core/cpp/include/interpolate_binary_search_cpp.h b/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h
similarity index 100%
rename from src/pymatlib/core/cpp/include/interpolate_binary_search_cpp.h
rename to src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h
diff --git a/src/pymatlib/core/cpp/include/interpolate_double_lookup_cpp.h b/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h
similarity index 100%
rename from src/pymatlib/core/cpp/include/interpolate_double_lookup_cpp.h
rename to src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h
diff --git a/src/pymatlib/core/cpp/module.cpp b/src/pymatlib/core/cpp/module.cpp
deleted file mode 100644
index e05bbb873e38973d051c3971359a1e52573ba2e3..0000000000000000000000000000000000000000
--- a/src/pymatlib/core/cpp/module.cpp
+++ /dev/null
@@ -1,27 +0,0 @@
-#include <pybind11/pybind11.h>
-#include <pybind11/numpy.h>
-#include "include/binary_search_interpolation.h"
-#include "include/double_lookup_interpolation.h"
-
-namespace py = pybind11;
-
-PYBIND11_MODULE(fast_interpolation, m) {
- m.doc() = "Fast interpolation methods implementation";
-
- m.def("interpolate_binary_search",
- &interpolate_binary_search,
- "Find temperature using binary search and linear interpolation",
- py::arg("temperature_array"),
- py::arg("h_in"),
- py::arg("energy_density_array"));
-
- m.def("interpolate_double_lookup",
- &interpolate_double_lookup,
- "Fast interpolation using double lookup method and linear interpolation",
- py::arg("E_target"),
- py::arg("T_eq"),
- py::arg("E_neq"),
- py::arg("E_eq"),
- py::arg("inv_delta_E_eq"),
- py::arg("idx_map"));
-}
diff --git a/src/pymatlib/core/interpolators.py b/src/pymatlib/core/interpolators.py
index 4cb90bd58710931bde0bab7b149673b4c0c3aa31..d00d314707b70b7537f47890bf59fb050b72d231 100644
--- a/src/pymatlib/core/interpolators.py
+++ b/src/pymatlib/core/interpolators.py
@@ -44,7 +44,7 @@ class InterpolationArrayContainer(CustomGenerator):
def generate(self, sfg: SfgComposer):
sfg.include("<array>")
- sfg.include("interpolate_binary_search_cpp.h")
+ sfg.include("pymatlib_interpolators/interpolate_binary_search_cpp.h")
# Binary search arrays (always included)
T_bs_arr_values = ", ".join(str(v) for v in self.T_bs)
@@ -65,7 +65,7 @@ class InterpolationArrayContainer(CustomGenerator):
# Add double lookup if available
if self.has_double_lookup:
- sfg.include("interpolate_double_lookup_cpp.h")
+ sfg.include("pymatlib_interpolators/interpolate_double_lookup_cpp.h")
T_eq_arr_values = ", ".join(str(v) for v in self.T_eq)
E_neq_arr_values = ", ".join(str(v) for v in self.E_neq)
diff --git a/src/pymatlib/data/alloys/SS316L/SS316L.py b/src/pymatlib/data/alloys/SS316L/SS316L.py
index b346e0b3024cce7788b1fd9247526d99a4784fcd..86de8aaa5025b51dbdb960d70aff1fe05cfd40a9 100644
--- a/src/pymatlib/data/alloys/SS316L/SS316L.py
+++ b/src/pymatlib/data/alloys/SS316L/SS316L.py
@@ -8,8 +8,7 @@ from pymatlib.core.alloy import Alloy
from pymatlib.data.element_data import Fe, Cr, Ni, Mo, Mn
from pymatlib.core.models import thermal_diffusivity_by_heat_conductivity, density_by_thermal_expansion, energy_density, energy_density_total_enthalpy
from pymatlib.core.data_handler import read_data_from_txt, celsius_to_kelvin, thousand_times, read_data_from_excel, read_data_from_file, plot_arrays
-from pymatlib.core.interpolators import interpolate_property, prepare_interpolation_arrays#, interpolate_binary_search
-from pymatlib.core.cpp.fast_interpolation import interpolate_binary_search, interpolate_double_lookup
+from pymatlib.core.interpolators import interpolate_property, prepare_interpolation_arrays, interpolate_binary_search, interpolate_double_lookup
def create_SS316L(T: Union[float, sp.Symbol]) -> Alloy: