生成数据：mattergen改成了同步

mars_toolkit/compute/material_gen.py

@@ -9,9 +9,18 @@ import asyncio
 import zipfile
 import shutil
 import re
+import multiprocessing
+from multiprocessing import Process, Queue
 from pathlib import Path
 from typing import Literal, Dict, Any, Tuple, Union, Optional, List
 
+# 设置多进程启动方法为spawn，解决CUDA初始化错误
+try:
+    multiprocessing.set_start_method('spawn', force=True)
+except RuntimeError:
+    # 如果已经设置过启动方法，会抛出RuntimeError
+    pass
+
 from ase.optimize import FIRE
 from ase.filters import FrechetCellFilter
 from ase.atoms import Atoms
@@ -33,6 +42,49 @@ from ..core.mattergen_wrapper import *
 logger = logging.getLogger(__name__)
 
 
+def _process_generate_material_worker(args_queue, result_queue):
+    """
+    在新进程中处理材料生成的工作函数
+
+    Args:
+        args_queue: 包含生成参数的队列
+        result_queue: 用于返回结果的队列
+    """
+    try:
+        # 配置日志
+        import logging
+        logger = logging.getLogger(__name__)
+        logger.info("子进程开始执行材料生成...")
+
+        # 从队列获取参数
+        args = args_queue.get()
+        logger.info(f"子进程获取到参数: {args}")
+
+        # 导入MatterGenService
+        from mars_toolkit.services.mattergen_service import MatterGenService
+        logger.info("子进程成功导入MatterGenService")
+
+        # 获取MatterGenService实例
+        service = MatterGenService.get_instance()
+        logger.info("子进程成功获取MatterGenService实例")
+
+        # 使用服务生成材料
+        logger.info("子进程开始调用generate方法...")
+        result = service.generate(**args)
+        logger.info("子进程generate方法调用完成")
+
+        # 将结果放入结果队列
+        result_queue.put(result)
+        logger.info("子进程材料生成完成，结果已放入队列")
+    except Exception as e:
+        # 如果发生错误，将错误信息放入结果队列
+        import traceback
+        error_msg = f"材料生成过程中出错: {str(e)}\n{traceback.format_exc()}"
+        import logging
+        logging.getLogger(__name__).error(error_msg)
+        result_queue.put(f"Error: {error_msg}")
+
+
 def format_cif_content(content):
     """
     Format CIF content by removing unnecessary headers and organizing each CIF file.
@@ -233,7 +285,7 @@ def main(
 
 
 @llm_tool(name="generate_material", description="Generate crystal structures with optional property constraints")
-async def generate_material(
+def generate_material(
     properties: Optional[Dict[str, Union[float, str, Dict[str, Union[float, str]]]]] = None,
     batch_size: int = 2,
     num_batches: int = 1,
@@ -260,16 +312,45 @@ async def generate_material(
     Returns:
         Descriptive text with generated crystal structures in CIF format
     """
+    # # 创建队列用于进程间通信
+    # args_queue = Queue()
+    # result_queue = Queue()
+
+    # # 将参数放入队列
+    # args_queue.put({
+    #     "properties": properties,
+    #     "batch_size": batch_size,
+    #     "num_batches": num_batches,
+    #     "diffusion_guidance_factor": diffusion_guidance_factor
+    # })
+
+    # # 创建并启动新进程
+    # logger.info("启动新进程处理材料生成...")
+    # p = Process(target=_process_generate_material_worker, args=(args_queue, result_queue))
+    # p.start()
+
+    # # 等待进程完成并获取结果
+    # p.join()
+    # result = result_queue.get()
+
+    # # 检查结果是否为错误信息
+    # if isinstance(result, str) and result.startswith("Error:"):
+    #     # 记录错误日志
+    #     logger.error(result)
+
     # 导入MatterGenService
     from mars_toolkit.services.mattergen_service import MatterGenService
+    logger.info("子进程成功导入MatterGenService")
 
     # 获取MatterGenService实例
     service = MatterGenService.get_instance()
+    logger.info("子进程成功获取MatterGenService实例")
 
     # 使用服务生成材料
-    return service.generate(
-        properties=properties,
-        batch_size=batch_size,
-        num_batches=num_batches,
-        diffusion_guidance_factor=diffusion_guidance_factor
-    )
+    logger.info("子进程开始调用generate方法...")
+    result = service.generate(properties=properties, batch_size=batch_size, num_batches=num_batches, diffusion_guidance_factor=diffusion_guidance_factor)
+    logger.info("子进程generate方法调用完成")
+    if "Error generating structures" in result:
+        return f"Error: Invalid properties {properties}."
+    else:
+        return result

mars_toolkit/core/config.py

@@ -35,7 +35,7 @@ class Config:
     DIFY_API_KEY = 'app-IKZrS1RqIyurPSzR73mz6XSA'
 
     # Searxng
-    SEARXNG_HOST="http://192.168.191.101:40032/"
+    SEARXNG_HOST="http://192.168.168.1:40032/"
 
     # Visualization
     VIZ_CIF_OUTPUT_ROOT = '/home/ubuntu/50T/lzy/mars-mcp/outputs/cif_visualization'

mars_toolkit/query/web_search.py

@@ -5,6 +5,7 @@ This module provides functions for searching information on the web.
 """
 
 import asyncio
+import os
 from typing import Annotated, Dict, Any, List
 
 from langchain_community.utilities import SearxSearchWrapper
@@ -28,6 +29,8 @@ async def search_online(
         Formatted string with search results (titles, snippets, links)
     """
     # 确保 num_results 是整数
+    os.environ['HTTP_PROXY'] = ''
+    os.environ['HTTPS_PROXY'] = ''
     try:
         num_results = int(num_results)
     except (TypeError, ValueError):