Python tooling for bindings

.gitignore

@@ -5,4 +5,7 @@ test.py
 cuda-*
 wheelhouse
 test.ipynb
-venv/
+venv/
+.venv/
+**.so
+__pycache__/

CMakeLists.txt

@@ -1,10 +1,16 @@
 cmake_minimum_required(VERSION 3.25.2)
 
-project(rayx-python)
+if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+    set(CMAKE_INSTALL_PREFIX "${CMAKE_BINARY_DIR}/install" CACHE PATH "Install prefix" FORCE)
+endif()
 
+project(rayx-python)
 add_subdirectory(extern)
 add_subdirectory(src)
 
-# create __init__.py and install it in INSTALL_DIR/rayxdata
-file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/__init__.py" "")
-install(FILES "${CMAKE_CURRENT_BINARY_DIR}/__init__.py" DESTINATION "rayxdata")
+# Install Python package
+install(DIRECTORY python/rayx DESTINATION .)
+
+# Create and install rayxdata package (needed by C++ code)
+file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/rayxdata/__init__.py" "")
+install(DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rayxdata" DESTINATION .)

pyproject.toml

@@ -4,18 +4,32 @@ version = "0.4.1"
 description = "Python bindings for RAYX"
 readme = "README.md"
 license = { file = "LICENSE" }
-
 dependencies = ["numpy >= 2.0.0"]
 requires-python = ">=3.7"
 authors = [{ name = "RAYX team", email = "rayx-support@helmholtz-berlin.de" }]
 maintainers = [
     { name = "RAYX team", email = "rayx-support@helmholtz-berlin.de" },
 ]
 
+[project.optional-dependencies]
+dev = [
+    "pytest>=7.0",
+    "matplotlib>=3.5",
+    "ipython",
+]
+test = [
+    "pytest>=7.0",
+    "pytest-cov",
+]
+
 [build-system]
 requires = ["scikit-build-core", "pybind11"]
 build-backend = "scikit_build_core.build"
 
+[tool.scikit-build]
+wheel.packages = ["python/rayx"]
+cmake.build-type = "Release"
+
 [tool.cibuildwheel]
 archs = ["x86_64"]
 build = ["*manylinux*"]

python/rayx/__init__.py

@@ -0,0 +1,46 @@
+"""
+RAY-X Python bindings
+"""
+import sys
+from pathlib import Path
+
+# Import the C++ extension module
+try:
+    from . import _core
+except ImportError:
+    # During development, try to find the built module
+    import os
+    build_dir = Path(__file__).parent.parent.parent / "build" / "install" / "rayx"
+    if build_dir.exists():
+        sys.path.insert(0, str(build_dir.parent))
+        from rayx import _core
+    else:
+        raise ImportError("Cannot find compiled _core module. Did you build the project?")
+
+# Re-export everything from C++ module
+from ._core import *
+
+# Add Python enhancements
+def hello():
+    """Test function to verify Python wrapper is included"""
+    return "Hello from Python wrapper!"
+
+def get_info():
+    """Get information about the RAYX installation"""
+    info = {
+        "version": __version__,
+        "python_wrapper": True,
+        "cpp_module": str(_core.__file__),
+        "module_path": str(Path(__file__).parent),
+    }
+    return info
+
+def enhanced_function():
+    """Pure Python function using C++ backend"""
+    # This is a placeholder - customize based on your actual C++ functions
+    # result = _core.cpp_function()  # Call C++ function
+    # Add Python processing
+    return "Enhanced function - add your logic here"
+
+__version__ = "0.4.1"
+__all__ = ['hello', 'get_info', 'enhanced_function']

setup_dev.sh

@@ -0,0 +1,59 @@
+#!/bin/bash
+# setup_dev.sh - Development setup with virtual environment
+
+set -e
+
+# Ensure we're in the right directory
+cd "$(dirname "$0")"
+
+# Check if venv exists
+if [ ! -d ".venv" ]; then
+    echo "Creating virtual environment with uv..."
+    uv venv
+    source .venv/bin/activate
+    echo "Installing dependencies..."
+    uv pip install numpy pytest matplotlib
+else
+    source .venv/bin/activate
+fi
+
+# Build C++ extension
+echo "Building C++ extension..."
+mkdir -p build
+cd build
+
+# Configure with local install prefix
+cmake -DCMAKE_INSTALL_PREFIX=./install ..
+
+# Build
+make -j$(nproc)
+
+# Install to local directory
+make install
+
+cd ..
+
+# Create symlink
+BUILD_DIR="build/install/rayx"
+PYTHON_DIR="python/rayx"
+
+SO_FILE=$(find "$BUILD_DIR" -name "_core.cpython-*.so" 2>/dev/null | head -n 1)
+
+if [ -f "$SO_FILE" ]; then
+    ln -sf "../../$SO_FILE" "$PYTHON_DIR/_core.so"
+    echo "✓ Created symlink: $PYTHON_DIR/_core.so"
+else
+    echo "✗ Error: Could not find _core.cpython-*.so in $BUILD_DIR"
+    echo "Files in build/install:"
+    find build/install -type f 2>/dev/null || echo "  (directory doesn't exist)"
+    exit 1
+fi
+
+# Add python directory to PYTHONPATH for development
+export PYTHONPATH="$(pwd)/python:$PYTHONPATH"
+
+echo "✓ Development environment ready!"
+echo ""
+echo "To use:"
+echo "  source .venv/bin/activate"
+echo "  cd python && python3 -c 'import rayx; print(rayx.__version__)'"

src/CMakeLists.txt

@@ -1,16 +1,17 @@
 project(rayxpy LANGUAGES CXX CUDA)
-
 set(CMAKE_CXX_STANDARD 23)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 set(CMAKE_CUDA_STANDARD 20)
 set(CMAKE_CUDA_STANDARD_REQUIRED ON)
-
 set(PYBIND11_FINDPYTHON ON)
-
 set(CMAKE_INTERPROCEDURAL_OPTIMIZATION OFF)
 
-pybind11_add_module(rayx main.cpp)
-target_link_libraries(rayx PRIVATE rayx-core)
-target_include_directories(rayx PRIVATE $<TARGET_PROPERTY:rayx-core,INTERFACE_INCLUDE_DIRECTORIES> ${CUDA_TOOLKIT_INCLUDE}/cccl)
+# Changed from 'rayx' to '_core' to make it a private module
+pybind11_add_module(_core main.cpp)
+target_link_libraries(_core PRIVATE rayx-core)
+target_include_directories(_core PRIVATE 
+    $<TARGET_PROPERTY:rayx-core,INTERFACE_INCLUDE_DIRECTORIES> 
+    ${CUDA_TOOLKIT_INCLUDE}/cccl)
 
-install(TARGETS rayx DESTINATION .)
+# Install to rayx/ subdirectory
+install(TARGETS _core LIBRARY DESTINATION rayx)

src/main.cpp

@@ -335,7 +335,7 @@ class Module {
     }
 };
 
-PYBIND11_MODULE(rayx, m) {
+PYBIND11_MODULE(_core, m) {
     static Module module_instance;
 
     m.doc() = "rayx module";
@@ -483,4 +483,4 @@ PYBIND11_MODULE(rayx, m) {
 
     m.def(
         "import_beamline", [](std::string path) { return rayx::importBeamline(path); }, "Import a beamline from an RML file", pybind11::arg("path"));
-}
+}