初次提交

sci_mcp/material_mcp/oqmd_query/oqmd_query_tools.py

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+import logging
+import httpx
+import pandas as pd
+from bs4 import BeautifulSoup
+from io import StringIO
+from typing import Annotated, Any, Dict, List
+import mcp.types as types
+from ...core.llm_tools import llm_tool
+
+
+
+@llm_tool(name="query_material_from_OQMD", description="Query material properties by chemical formula from OQMD database")
+async def query_material_from_OQMD(
+    formula: Annotated[str, "Chemical formula (e.g., Fe2O3, LiFePO4)"]
+) -> str:
+    """
+    Query material information by chemical formula from OQMD database.
+
+    Args:
+        formula: Chemical formula of the material (e.g., Fe2O3, LiFePO4)
+
+    Returns:
+        Formatted text with material information and property tables
+    """
+    # Fetch data from OQMD
+    url = f"https://www.oqmd.org/materials/composition/{formula}"
+    try:
+        async with httpx.AsyncClient(timeout=100.0) as client:
+            response = await client.get(url)
+            response.raise_for_status()
+
+            # Validate response content
+            if not response.text or len(response.text) < 100:
+                raise ValueError("Invalid response content from OQMD API")
+
+            # Parse HTML data
+            html = response.text
+            soup = BeautifulSoup(html, 'html.parser')
+
+            # Parse basic data
+            basic_data = []
+            h1_element = soup.find('h1')
+            if h1_element:
+                basic_data.append(h1_element.text.strip())
+            else:
+                basic_data.append(f"Material: {formula}")
+
+            for script in soup.find_all('p'):
+                if script:
+                    combined_text = ""
+                    for element in script.contents:
+                        if hasattr(element, 'name') and element.name == 'a' and 'href' in element.attrs:
+                            url = "https://www.oqmd.org" + element['href']
+                            combined_text += f"[{element.text.strip()}]({url}) "
+                        elif hasattr(element, 'text'):
+                            combined_text += element.text.strip() + " "
+                        else:
+                            combined_text += str(element).strip() + " "
+                    basic_data.append(combined_text.strip())
+
+            # Parse table data
+            table_data = ""
+            table = soup.find('table')
+            if table:
+                try:
+                    df = pd.read_html(StringIO(str(table)))[0]
+                    df = df.fillna('')
+                    df = df.replace([float('inf'), float('-inf')], '')
+                    table_data = df.to_markdown(index=False)
+                except Exception as e:
+
+                    table_data = "Error: parsing table data"
+
+            # Integrate data into a single text
+            combined_text = "\n\n".join(basic_data)
+            if table_data:
+                combined_text += "\n\n## Material Properties Table\n\n" + table_data
+
+            return combined_text
+
+    except httpx.HTTPStatusError as e:
+        return f"Error: OQMD API request failed - {str(e)}"
+    except httpx.TimeoutException:
+        return "Error: OQMD API request timed out"
+    except httpx.NetworkError as e:
+        return f"Error: Network error occurred - {str(e)}"
+    except ValueError as e:
+        return f"Error: Invalid response content - {str(e)}"
+    except Exception as e:
+        return f"Error: Unexpected error occurred - {str(e)}"
+
+