重构: 采用模块化 src 布局

- 重组代码为模块化结构：lbm/, common/, cuda/
- LBM 相关代码移至 src/CelerisLab/lbm/
- 通用工具移至 src/CelerisLab/common/
- CUDA 编译器移至 src/CelerisLab/cuda/
- 更新所有导入路径以适配新结构
- 提供灵活的导入接口（直接导入/模块导入/命名空间风格）
- 为未来扩展（FEM, SPH, MPM 等）做好准备

pyproject.toml

@@ -35,9 +35,6 @@ dependencies = [
 Homepage = "https://github.com/frank14f/CelerisLab"
 Repository = "https://github.com/frank14f/CelerisLab.git"
 
-[project.scripts]
-celerislab = "CelerisLab.driver:main"
-
 [tool.setuptools]
 package-dir = {"" = "src"}
 
@@ -45,4 +42,4 @@ package-dir = {"" = "src"}
 where = ["src"]
 
 [tool.setuptools.package-data]
-CelerisLab = ["kernels/*.cu", "kernels/*.h", "configs/*.json"]
+"CelerisLab.lbm" = ["kernels/*.cu", "kernels/*.h", "configs/*.json"]

setup.py

@@ -14,7 +14,7 @@ setup(
     packages=find_packages(where='src'),
     package_dir={'': 'src'},
     package_data={
-        'CelerisLab': [
+        'CelerisLab.lbm': [
             'kernels/*.cu',
             'kernels/*.h',
             'configs/*.json',
@@ -37,9 +37,4 @@ setup(
         'Programming Language :: Python :: 3.10',
         'Programming Language :: Python :: 3.11',
     ],
-    entry_points={
-        'console_scripts': [
-            'celerislab=CelerisLab.driver:main',
-        ],
-    },
 )

src/CelerisLab/__init__.py

@@ -1,24 +1,44 @@
 # CelerisLab/__init__.py
 """
-CelerisLab: GPU-Accelerated Lattice Boltzmann Method CFD Solver
+CelerisLab: GPU-Accelerated Computational Physics Simulation Library
+
+A modular framework for GPU-accelerated physics simulations including:
+- Lattice Boltzmann Method (LBM) for fluid dynamics
+- Future: Finite Element Method (FEM), Smoothed Particle Hydrodynamics (SPH), etc.
+
+Usage:
+    # Direct import of main classes
+    from CelerisLab import FlowField
+    
+    # Module-specific imports
+    from CelerisLab.lbm import FlowField
+    
+    # Namespace style
+    import CelerisLab as cl
+    solver = cl.lbm.FlowField(...)
 """
 
 __version__ = '0.2.0'
 
-# Always import utils (no pycuda dependency)
+# Import submodules
-from . import utils
+from . import common
+from . import cuda
+from . import lbm
 
-# Try to import FlowField (requires pycuda)
+# Import commonly used utilities for convenience
+from .common import utils
+
+# Attempt to import main classes for direct access
 try:
-    from .driver import FlowField
+    from .lbm import FlowField
-    __all__ = ['FlowField', 'utils']
+    __all__ = ['lbm', 'common', 'cuda', 'utils', 'FlowField', '__version__']
 except ImportError as e:
-    # PyCUDA not available, only utils module will be accessible
+    # PyCUDA not available, only submodules accessible
     import warnings
     warnings.warn(
         f"FlowField not available: {e}. "
         "Install pycuda to use the full CelerisLab functionality. "
-        "Utils module is still accessible for configuration management.",
+        "Utils and other modules are still accessible.",
         ImportWarning
     )
-    __all__ = ['utils']
+    __all__ = ['lbm', 'common', 'cuda', 'utils', '__version__']

src/CelerisLab/common/__init__.py

@@ -0,0 +1,9 @@
+# CelerisLab/common/__init__.py
+"""
+Common utilities and preprocessing functions.
+"""
+
+from . import utils
+from . import preprocess
+
+__all__ = ['utils', 'preprocess']

src/CelerisLab/common/utils.py

@@ -125,8 +125,9 @@ def find_config_file(config_filename: str, config_path: Optional[str] = None) ->
     search_paths.append(os.path.join(os.getcwd(), 'configs', config_filename))
     
     # Priority 4: Package installation location (relative to this utils.py)
-    package_root = os.path.dirname(os.path.abspath(__file__))
+    # configs are in lbm/configs/
-    search_paths.append(os.path.join(package_root, 'configs', config_filename))
+    package_root = os.path.dirname(os.path.dirname(os.path.abspath(__file__)))
+    search_paths.append(os.path.join(package_root, 'lbm', 'configs', config_filename))
     
     # Search for the file
     for path in search_paths:

src/CelerisLab/configs/config_cuda.json

@@ -1,9 +0,0 @@
-{
-    "multi_gpu": false,
-    "gpu_connection": "NVLink",
-    "required_cuda_capability": "7.0",
-    "threads_per_block": 128,
-    "X_1U": 128,
-    "Y_1U": 32,
-    "Z_1U": 1
-}

src/CelerisLab/configs/config_flowfield.json

@@ -1,13 +0,0 @@
-{
-    "data_type": "FP32",
-    "dimensionality": 2,
-    "lattice": 9,
-    "field_dim_in_U": [10, 16, 1],
-    "viscosity": 0.002,
-    "velocity": 0.01,
-    "boundary_conditions": {
-        "x": ["parabolic", "outflow"],
-        "y": ["noslip", "noslip"],
-        "z": ["none", "none"]
-    }
-}

src/CelerisLab/configs/config_gym.json

@@ -1,3 +0,0 @@
-{
-    
-}

src/CelerisLab/cuda/__init__.py

@@ -0,0 +1,8 @@
+# CelerisLab/cuda/__init__.py
+"""
+CUDA compiler and kernel management utilities.
+"""
+
+from . import compiler
+
+__all__ = ['compiler']

src/CelerisLab/cuda/compiler.py

@@ -1,15 +1,16 @@
-# CelerisLab/kernels/compiler.py
+# CelerisLab/cuda/compiler.py
 
 import subprocess
 import re
 import os
 
-from .utils import FlowFieldConfig, CudaConfig
+from ..common.utils import FlowFieldConfig, CudaConfig
 
 
 def kernel_path(file_name: str) -> str:
-    current_dir = os.path.dirname(os.path.abspath(__file__))
+    # kernels are in lbm/kernels/
-    return os.path.join(current_dir, "kernels", file_name)
+    current_dir = os.path.dirname(os.path.dirname(os.path.abspath(__file__)))
+    return os.path.join(current_dir, "lbm", "kernels", file_name)
 
 
 def read_lines(file_path):

src/CelerisLab/lbm/__init__.py

@@ -0,0 +1,16 @@
+# CelerisLab/lbm/__init__.py
+"""
+Lattice Boltzmann Method (LBM) module for fluid simulation.
+"""
+
+try:
+    from .driver import FlowField
+    __all__ = ['FlowField']
+except ImportError as e:
+    import warnings
+    warnings.warn(
+        f"LBM module not fully available: {e}. "
+        "Install pycuda to use the full LBM functionality.",
+        ImportWarning
+    )
+    __all__ = []

src/CelerisLab/lbm/driver.py

@@ -1,4 +1,4 @@
-# CelerisLab/driver.py
+# CelerisLab/lbm/driver.py
 
 import pycuda.driver as cuda
 import numpy as np
@@ -6,9 +6,9 @@ import struct
 from scipy.special import jv, expi
 from typing import List, Tuple, Union, Optional
 
-from . import utils
+from ..common import utils
-from . import preprocess as preproc
+from ..common import preprocess as preproc
-from . import compiler
+from ..cuda import compiler
 
 FLUID = 0b00000001
 SOLID = 0b00000010