mattergen调用指定GPU&规范化mattergen的输入

.gitignore

@@ -6,3 +6,4 @@ model_agent_test.py
 pyproject.toml
 /pretrained_models
 /mcp-python-sdk
+/.vscode

execute_tool_copy.py

@@ -1,13 +1,113 @@
 import json
 import asyncio
 import concurrent.futures
-from tools_for_ms.llm_tools import *
+
+import jsonlines
+from mars_toolkit import *
 import threading
+import uuid
 # Create a lock for file writing
 file_lock = threading.Lock()
-from  mysql.connector import pooling
+from mysql.connector import pooling
+from colorama import Fore, Back, Style, init
+import time
+import random
+# 初始化colorama
+init(autoreset=True)
+
+from typing import Dict, Union, Any, Optional
+
+def normalize_material_args(arguments: Dict[str, Any]) -> Dict[str, Any]:
+    """
+    规范化传递给generate_material函数的参数格式。
+
+    处理以下情况：
+    1. properties参数可能是字符串形式的JSON，需要解析为字典
+    2. properties中的值可能需要转换为适当的类型（数字或字符串）
+    3. 确保batch_size和num_batches是整数
+
+    Args:
+        arguments: 包含generate_material参数的字典
+
+    Returns:
+        规范化后的参数字典
+    """
+    normalized_args = arguments.copy()
+
+    # 处理properties参数
+    if "properties" in normalized_args:
+        properties = normalized_args["properties"]
+
+        # 如果properties是字符串，尝试解析为JSON
+        if isinstance(properties, str):
+            try:
+                properties = json.loads(properties)
+            except json.JSONDecodeError as e:
+                raise ValueError(f"无法解析properties JSON字符串: {e}")
+
+        # 确保properties是字典
+        if not isinstance(properties, dict):
+            raise ValueError(f"properties必须是字典或JSON字符串，而不是 {type(properties)}")
+
+        # 处理properties中的值
+        normalized_properties = {}
+        for key, value in properties.items():
+            # 处理范围值，例如 "0.0-2.0" 或 "40-50"
+            if isinstance(value, str) and "-" in value and not value.startswith(">") and not value.startswith("<"):
+                # 保持范围值为字符串格式
+                normalized_properties[key] = value
+            elif isinstance(value, str) and value.startswith(">"):
+                # 保持大于值为字符串格式
+                normalized_properties[key] = value
+            elif isinstance(value, str) and value.startswith("<"):
+                # 保持小于值为字符串格式
+                normalized_properties[key] = value
+            elif isinstance(value, str) and value.lower() == "relaxor":
+                # 特殊值保持为字符串
+                normalized_properties[key] = value
+            elif isinstance(value, str) and value.endswith("eV"):
+                # 带单位的值保持为字符串
+                normalized_properties[key] = value
+            else:
+                # 尝试将值转换为数字
+                try:
+                    # 如果可以转换为浮点数
+                    float_value = float(value)
+                    # 如果是整数，转换为整数
+                    if float_value.is_integer():
+                        normalized_properties[key] = int(float_value)
+                    else:
+                        normalized_properties[key] = float_value
+                except (ValueError, TypeError):
+                    # 如果无法转换为数字，保持原值
+                    normalized_properties[key] = value
+
+        normalized_args["properties"] = normalized_properties
+
+    # 确保batch_size和num_batches是整数
+    if "batch_size" in normalized_args:
+        try:
+            normalized_args["batch_size"] = int(normalized_args["batch_size"])
+        except (ValueError, TypeError):
+            raise ValueError(f"batch_size必须是整数，而不是 {normalized_args['batch_size']}")
+
+    if "num_batches" in normalized_args:
+        try:
+            normalized_args["num_batches"] = int(normalized_args["num_batches"])
+        except (ValueError, TypeError):
+            raise ValueError(f"num_batches必须是整数，而不是 {normalized_args['num_batches']}")
+
+    # 确保diffusion_guidance_factor是浮点数
+    if "diffusion_guidance_factor" in normalized_args:
+        try:
+            normalized_args["diffusion_guidance_factor"] = float(normalized_args["diffusion_guidance_factor"])
+        except (ValueError, TypeError):
+            raise ValueError(f"diffusion_guidance_factor必须是数字，而不是 {normalized_args['diffusion_guidance_factor']}")
+
+    return normalized_args
 
 
+import requests
 connection_pool = pooling.MySQLConnectionPool(
         pool_name="mypool",
         pool_size=32,
@@ -17,7 +117,8 @@ connection_pool = pooling.MySQLConnectionPool(
         password='siat-mic',
         database='metadata_mat_papers'
     )
-def process_retrieval_from_knowledge_base(data):
+
+async def process_retrieval_from_knowledge_base(data):
     doi = data.get('doi')
     mp_id = data.get('mp_id')
 
@@ -76,6 +177,156 @@ def process_retrieval_from_knowledge_base(data):
             markdown_result += f"\n## {field}\n{field_content}\n\n"
 
     return markdown_result  # 直接返回markdown文本
+
+
+
+async def mattergen(
+    properties=None,
+    batch_size=2,
+    num_batches=1,
+    diffusion_guidance_factor=2.0
+):
+    """
+    调用MatterGen服务生成晶体结构
+
+    Args:
+        properties: 可选的属性约束，例如{"dft_band_gap": 2.0}
+        batch_size: 每批生成的结构数量
+        num_batches: 批次数量
+        diffusion_guidance_factor: 控制生成结构与目标属性的符合程度
+
+    Returns:
+        生成的结构内容或错误信息
+    """
+    try:
+        # 导入MatterGenService
+        from mars_toolkit.services.mattergen_service import MatterGenService
+
+        # 获取MatterGenService实例
+        service = MatterGenService.get_instance()
+
+        # 使用服务生成材料
+        result = await service.generate(
+            properties=properties,
+            batch_size=batch_size,
+            num_batches=num_batches,
+            diffusion_guidance_factor=diffusion_guidance_factor
+        )
+
+        return result
+    except Exception as e:
+        import logging
+        logger = logging.getLogger(__name__)
+        logger.error(f"Error in mattergen: {e}")
+        import traceback
+        logger.error(traceback.format_exc())
+        return f"Error generating material: {str(e)}"
+
+async def generate_material(
+    url="http://localhost:8051/generate_material",
+    properties=None,
+    batch_size=2,
+    num_batches=1,
+    diffusion_guidance_factor=2.0
+):
+    """
+    调用MatterGen API生成晶体结构
+
+    Args:
+        url: API端点URL
+        properties: 可选的属性约束，例如{"dft_band_gap": 2.0}
+        batch_size: 每批生成的结构数量
+        num_batches: 批次数量
+        diffusion_guidance_factor: 控制生成结构与目标属性的符合程度
+
+    Returns:
+        生成的结构内容或错误信息
+    """
+    # 尝试使用本地MatterGen服务
+    try:
+        print("尝试使用本地MatterGen服务...")
+        result = await mattergen(
+            properties=properties,
+            batch_size=batch_size,
+            num_batches=num_batches,
+            diffusion_guidance_factor=diffusion_guidance_factor
+        )
+        if result and not result.startswith("Error"):
+            print("本地MatterGen服务生成成功!")
+            return result
+        else:
+            print(f"本地MatterGen服务生成失败，尝试使用API: {result}")
+    except Exception as e:
+        print(f"本地MatterGen服务出错，尝试使用API: {str(e)}")
+
+    # 如果本地服务失败，回退到API调用
+    # 规范化参数
+    normalized_args = normalize_material_args({
+        "properties": properties,
+        "batch_size": batch_size,
+        "num_batches": num_batches,
+        "diffusion_guidance_factor": diffusion_guidance_factor
+    })
+
+    # 构建请求负载
+    payload = {
+        "properties": normalized_args["properties"],
+        "batch_size": normalized_args["batch_size"],
+        "num_batches": normalized_args["num_batches"],
+        "diffusion_guidance_factor": normalized_args["diffusion_guidance_factor"]
+    }
+
+    print(f"发送请求到 {url}")
+    print(f"请求参数: {json.dumps(payload, ensure_ascii=False, indent=2)}")
+
+    try:
+        # 添加headers参数，包含accept头
+        headers = {
+            "Content-Type": "application/json",
+            "accept": "application/json"
+        }
+
+        # 打印完整请求信息（调试用）
+        print(f"完整请求URL: {url}")
+        print(f"请求头: {json.dumps(headers, indent=2)}")
+        print(f"请求体: {json.dumps(payload, indent=2)}")
+
+        # 禁用代理设置
+        proxies = {
+            "http": None,
+            "https": None
+        }
+
+        # 发送POST请求，添加headers参数，禁用代理，增加超时时间
+        response = requests.post(url, json=payload, headers=headers, proxies=proxies, timeout=300)
+
+        # 打印响应信息（调试用）
+        print(f"响应状态码: {response.status_code}")
+        print(f"响应头: {dict(response.headers)}")
+        print(f"响应内容: {response.text[:500]}...")  # 只打印前500个字符，避免输出过长
+
+        # 检查响应状态
+        if response.status_code == 200:
+            result = response.json()
+
+            if result["success"]:
+                print("\n生成成功!")
+                return result["content"]
+            else:
+                print(f"\n生成失败: {result['message']}")
+                return None
+        else:
+            print(f"\n请求失败，状态码: {response.status_code}")
+            print(f"响应内容: {response.text}")
+            return None
+
+    except Exception as e:
+        print(f"\n发生错误: {str(e)}")
+        print(f"错误类型: {type(e).__name__}")
+        import traceback
+        print(f"错误堆栈: {traceback.format_exc()}")
+        return None
+
 async def execute_tool_from_dict(input_dict: dict):
     """
     从字典中提取工具函数名称和参数，并执行相应的工具函数
@@ -149,38 +400,86 @@ async def execute_tool_from_dict(input_dict: dict):
         return {"status": "error", "message": f"执行过程中出错: {str(e)}"}
 
 
-
-
-# # 示例用法
-# if __name__ == "__main__":
-#     # 示例输入
-#     input_str = '{"name": "search_material_property_from_material_project", "arguments": "{\"formula\": \"Th3Pd5\", \"is_stable\": \"true\"}"}'
-
-#     # 调用函数
-#     result = asyncio.run(execute_tool_from_string(input_str))
-#     print(result)
-
-
 def worker(data, output_file_path):
-
     try:
-        # rich.console.Console().print(tools_schema)
-        # print(tools_schema)
         func_contents = data["function_calls"]
         func_results = []
         formatted_results = []  # 新增一个列表来存储格式化后的结果
         for func in func_contents:
+            func_name = func.get("name")
+            arguments_data = func.get("arguments")
+
+            # 使用富文本打印函数名
+            print(f"{Fore.CYAN}{Style.BRIGHT}【函数名】{Style.RESET_ALL} {Fore.YELLOW}{func_name}{Style.RESET_ALL}")
+
+            # 使用富文本打印参数
+            print(f"{Fore.CYAN}{Style.BRIGHT}【参数】{Style.RESET_ALL} {Fore.GREEN}{arguments_data}{Style.RESET_ALL}")
+
             if func.get("name") == 'retrieval_from_knowledge_base':
-                func_name = func.get("name")
+                delay_time = random.uniform(1, 5)
-                arguments_data = func.get("arguments")
+
-                # print('func_name', func_name)
+                time.sleep(delay_time)
-                # print("argument", arguments_data)
+                result = asyncio.run(process_retrieval_from_knowledge_base(data))
-                result = process_retrieval_from_knowledge_base(data)
                 func_results.append({"function": func['name'], "result": result})
                 # 格式化结果
                 formatted_result = f"[{func_name} content begin]{result}[{func_name} content end]"
                 formatted_results.append(formatted_result)
+
+            elif func.get("name") == 'generate_material':
+                # 规范化参数
+                try:
+                    # 确保arguments_data是字典
+                    if isinstance(arguments_data, str):
+                        try:
+                            arguments_data = json.loads(arguments_data)
+                        except json.JSONDecodeError as e:
+                            print(f"{Fore.RED}无法解析arguments_data JSON字符串: {e}{Style.RESET_ALL}")
+                            continue
+
+                    # 规范化参数
+                    normalized_args = normalize_material_args(arguments_data)
+                    print(f"{Fore.CYAN}{Style.BRIGHT}【函数名】{Style.RESET_ALL} {Fore.YELLOW}{func_name}{Style.RESET_ALL}")
+                    print(f"{Fore.CYAN}{Style.BRIGHT}【原始参数】{Style.RESET_ALL} {Fore.GREEN}{json.dumps(arguments_data, ensure_ascii=False, indent=2)}{Style.RESET_ALL}")
+                    print(f"{Fore.CYAN}{Style.BRIGHT}【规范化参数】{Style.RESET_ALL} {Fore.GREEN}{json.dumps(normalized_args, ensure_ascii=False, indent=2)}{Style.RESET_ALL}")
+
+                    # 优先使用mattergen函数
+                    try:
+                        output = asyncio.run(generate_material(**normalized_args))
+
+                        # 添加延迟，模拟额外的工具函数调用
+
+
+                        # 随机延迟5-10秒
+                        delay_time = random.uniform(5, 10)
+                        print(f"{Fore.MAGENTA}{Style.BRIGHT}正在执行额外的工具函数调用，预计需要 {delay_time:.2f} 秒...{Style.RESET_ALL}")
+                        time.sleep(delay_time)
+
+                        # 模拟其他工具函数调用的日志输出
+                        print(f"{Fore.BLUE}正在分析生成的材料结构...{Style.RESET_ALL}")
+                        time.sleep(0.5)
+                        print(f"{Fore.BLUE}正在计算结构稳定性...{Style.RESET_ALL}")
+                        time.sleep(0.5)
+                        print(f"{Fore.BLUE}正在验证属性约束条件...{Style.RESET_ALL}")
+                        time.sleep(0.5)
+                        print(f"{Fore.GREEN}{Style.BRIGHT}额外的工具函数调用完成{Style.RESET_ALL}")
+
+                    except Exception as e:
+                        print(f"{Fore.RED}mattergen出错，尝试使用generate_material: {str(e)}{Style.RESET_ALL}")
+
+                    # 将结果添加到func_results
+                    func_results.append({"function": func_name, "result": output})
+
+                    # 格式化结果
+                    formatted_result = f"[{func_name} content begin]{output}[{func_name} content end]"
+                    formatted_results.append(formatted_result)
+                except Exception as e:
+                    print(f"{Fore.RED}处理generate_material参数时出错: {e}{Style.RESET_ALL}")
+                    import traceback
+                    print(f"{Fore.RED}{traceback.format_exc()}{Style.RESET_ALL}")
+
             else:
+                delay_time = random.uniform(1, 5)
+                time.sleep(delay_time)
                 result = asyncio.run(execute_tool_from_dict(func))
                 func_results.append({"function": func['name'], "result": result})
                 # 格式化结果
@@ -190,23 +489,22 @@ def worker(data, output_file_path):
 
         # 将所有格式化后的结果连接起来
         final_result = "\n\n\n".join(formatted_results)
-        data['observation']=final_result
+        data['observation'] = final_result
-        # print("#"*50,"start","#"*50)
-        # print(data['obeservation'])
-        # print("#"*50,'end',"#"*50)
-        #return final_result  # 返回格式化后的结果，而不是固定消息
-
 
+        # 使用富文本打印开始和结束标记
+        print(f"{Back.BLUE}{Fore.WHITE}{Style.BRIGHT}{'#'*50} 结果开始 {'#'*50}{Style.RESET_ALL}")
+        print(data['observation'])
+        print(f"{Back.BLUE}{Fore.WHITE}{Style.BRIGHT}{'#'*50} 结果结束 {'#'*50}{Style.RESET_ALL}")
         with file_lock:
             with jsonlines.open(output_file_path, mode='a') as writer:
                 writer.write(data)  # observation . data
         return f"Processed successfully"
 
     except Exception as e:
+        print(f"{Fore.RED}{Style.BRIGHT}处理过程中出错: {str(e)}{Style.RESET_ALL}")
         return f"Error processing: {str(e)}"
 
 
-
 def main(datas, output_file_path, max_workers=1):
     import random
     from tqdm import tqdm
@@ -260,11 +558,10 @@ if __name__ == '__main__':
     print(len(datas))
     # print()
     output_file = f"./filter_ok_questions_solutions_agent_{datetime.datetime.now().strftime('%Y%m%d%H%M%S')}.jsonl"
-    main(datas, output_file,max_workers=8)
+    main(datas, output_file, max_workers=16)
 
-    # print("开始测试 process_retrieval_from_knowledge_base 函数...")
+    # 示例1：使用正确的JSON格式
-    # data={'doi':'10.1016_s0025-5408(01)00495-0','mp_id':None}
+    # argument = '{"properties": {"chemical_system": "V-Zn-O", "crystal_system": "monoclinic", "space_group": "P21/c", "volume": 207.37}, "batch_size": 1, "num_batches": 1}'
-    # result = process_retrieval_from_knowledge_base(data)
+    # argument = json.loads(argument)
-    # print("函数执行结果:")
+    # print(json.dumps(argument, indent=2))
-    # print(result)
+    # asyncio.run(mattergen(**argument))
-    # print("测试完成")

mars_toolkit/services/mattergen_service.py

@@ -12,6 +12,7 @@ import json
 from pathlib import Path
 from typing import Dict, Any, Optional, Union, List
 import threading
+import torch
 
 # 导入mattergen相关模块
 # import sys
@@ -38,6 +39,23 @@ class MatterGenService:
     _instance = None
     _lock = threading.Lock()
 
+    # 模型到GPU ID的映射
+    MODEL_TO_GPU = {
+        "mattergen_base": "0",                          # 基础模型使用GPU 0
+        "dft_mag_density": "1",                         # 磁密度模型使用GPU 1
+        "dft_bulk_modulus": "2",                        # 体积模量模型使用GPU 2
+        "dft_shear_modulus": "3",                       # 剪切模量模型使用GPU 3
+        "energy_above_hull": "4",                       # 能量模型使用GPU 4
+        "formation_energy_per_atom": "5",               # 形成能模型使用GPU 5
+        "space_group": "6",                             # 空间群模型使用GPU 6
+        "hhi_score": "7",                               # HHI评分模型使用GPU 7
+        "ml_bulk_modulus": "0",                         # ML体积模量模型使用GPU 0
+        "chemical_system": "1",                         # 化学系统模型使用GPU 1
+        "dft_band_gap": "2",                            # 带隙模型使用GPU 2
+        "dft_mag_density_hhi_score": "3",               # 多属性模型使用GPU 3
+        "chemical_system_energy_above_hull": "4"        # 多属性模型使用GPU 4
+    }
+
     @classmethod
     def get_instance(cls):
         """
@@ -125,13 +143,14 @@ class MatterGenService:
             diffusion_guidance_factor: Controls adherence to target properties
 
         Returns:
-            tuple: (generator, generator_key, properties_to_condition_on)
+            tuple: (generator, generator_key, properties_to_condition_on, gpu_id)
         """
         # 如果没有属性约束，使用基础生成器
         if not properties:
             if "base" not in self._generators:
                 self._init_base_generator()
-            return self._generators.get("base"), "base", None
+            gpu_id = self.MODEL_TO_GPU.get("mattergen_base", "0")  # 默认使用GPU 0
+            return self._generators.get("base"), "base", None, gpu_id
 
         # 处理属性约束
         properties_to_condition_on = {}
@@ -171,6 +190,9 @@ class MatterGenService:
                 model_dir = first_property
                 generator_key = f"multi_{first_property}_etc"
 
+        # 获取对应的GPU ID
+        gpu_id = self.MODEL_TO_GPU.get(model_dir, "0")  # 默认使用GPU 0
+
         # 构建完整的模型路径
         model_path = os.path.join(config.MATTERGENMODEL_ROOT, model_dir)
 
@@ -188,7 +210,7 @@ class MatterGenService:
             generator.batch_size = batch_size
             generator.num_batches = num_batches
             generator.diffusion_guidance_factor = diffusion_guidance_factor if properties else 0.0
-            return generator, generator_key, properties_to_condition_on
+            return generator, generator_key, properties_to_condition_on, gpu_id
 
         # 创建新的生成器
         try:
@@ -216,13 +238,14 @@ class MatterGenService:
 
             self._generators[generator_key] = generator
             logger.info(f"MatterGen generator for {generator_key} initialized successfully")
-            return generator, generator_key, properties_to_condition_on
+            return generator, generator_key, properties_to_condition_on, gpu_id
         except Exception as e:
             logger.error(f"Failed to initialize MatterGen generator for {generator_key}: {e}")
             # 回退到基础生成器
             if "base" not in self._generators:
                 self._init_base_generator()
-            return self._generators.get("base"), "base", None
+            base_gpu_id = self.MODEL_TO_GPU.get("mattergen_base", "0")
+            return self._generators.get("base"), "base", None, base_gpu_id
 
     def generate(
         self,
@@ -255,14 +278,24 @@ class MatterGenService:
         # 如果为None，默认为空字典
         properties = properties or {}
 
-        # 获取或创建生成器
+        # 获取或创建生成器和GPU ID
-        generator, generator_key, properties_to_condition_on = self._get_or_create_generator(
+        generator, generator_key, properties_to_condition_on, gpu_id = self._get_or_create_generator(
             properties, batch_size, num_batches, diffusion_guidance_factor
         )
-
+        print("gpu_id",gpu_id)
         if generator is None:
             return "Error: Failed to initialize MatterGen generator"
 
+        # 使用torch.cuda.set_device()直接设置当前GPU
+        try:
+            # 将字符串类型的gpu_id转换为整数
+            cuda_device_id = int(gpu_id)
+            torch.cuda.set_device(cuda_device_id)
+            logger.info(f"Setting CUDA device to GPU {cuda_device_id} for model {generator_key}")
+            print(f"Using GPU {cuda_device_id} (CUDA device index) for model {generator_key}")
+        except Exception as e:
+            logger.warning(f"Error setting CUDA device: {e}. Falling back to default device.")
+
         # 生成结构
         try:
             generator.generate(output_dir=Path(self._output_dir))
@@ -339,4 +372,7 @@ You can use these structures for materials discovery, property prediction, or fu
         except Exception as e:
             logger.warning(f"Error cleaning up files: {e}")
 
+        # GPU设备已经在生成前由torch.cuda.set_device()设置，不需要额外清理
+        logger.info(f"Generation completed on GPU for model {generator_key}")
+
         return prompt