app.py

from smolagents import CodeAgent,DuckDuckGoSearchTool, HfApiModel,load_tool,tool
import datetime
import requests
import pytz
import yaml
from tools.final_answer import FinalAnswerTool
from typing import List
import re
from pymatgen.core.composition import Composition

from Gradio_UI import GradioUI

# Below is an example of a tool that does nothing. Amaze us with your creativity !
@tool
def my_custom_tool(arg1:str, arg2:int)-> str: #it's import to specify the return type
    #Keep this format for the description / args / args description but feel free to modify the tool
    """A tool that does nothing yet 
    Args:
        arg1: the first argument
        arg2: the second argument
    """
    return "What magic will you build ?"

@tool
def extract_elements_and_formula(text: str) -> str:
    """A tool that extracts valid chemical formulas and their elements from a string of text.
    
    Args:
        text: A string possibly containing chemical formulas and element symbols (e.g., from titles or abstracts).
    """
    # Regex to match potential formulas like Bi2Te3, Sb2Te3, NaCl, Al2O3, etc.
    formula_pattern = r'\b(?:[A-Z][a-z]?[0-9]*){1,}\b'

    raw_matches = re.findall(formula_pattern, text)
    valid_formulas = []
    all_elements = set()

    for match in raw_matches:
        try:
            comp = Composition(match)
            valid_formulas.append(match)
            for el in comp.elements:
                all_elements.add(el.symbol)
        except Exception:
            continue  # Not a valid formula

    if not valid_formulas:
        return "No valid chemical formulas found in the input text."

    return (
        f"Extracted elements: {', '.join(sorted(all_elements))}\n"
        f"Extracted formulas: {', '.join(sorted(set(valid_formulas)))}"
    )

@tool
def search_tool_custom(query: str) -> str:
    """A tool that uses DuckDuckGo to search for recent materials science information on a given topic.
    
    Args:
        query: A short text query related to a material, technique, or research concept (e.g., 'high entropy alloys bandgap').
    """
    search_tool = DuckDuckGoSearchTool()
    results = search_tool.run(query)
    return results

@tool
def get_current_time_in_timezone(timezone: str) -> str:
    """A tool that fetches the current local time in a specified timezone.
    Args:
        timezone: A string representing a valid timezone (e.g., 'America/New_York').
    """
    try:
        # Create timezone object
        tz = pytz.timezone(timezone)
        # Get current time in that timezone
        local_time = datetime.datetime.now(tz).strftime("%Y-%m-%d %H:%M:%S")
        return f"The current local time in {timezone} is: {local_time}"
    except Exception as e:
        return f"Error fetching time for timezone '{timezone}': {str(e)}"


final_answer = FinalAnswerTool()

# If the agent does not answer, the model is overloaded, please use another model or the following Hugging Face Endpoint that also contains qwen2.5 coder:
# model_id='https://pflgm2locj2t89co.us-east-1.aws.endpoints.huggingface.cloud' 

model = HfApiModel(
max_tokens=2096,
temperature=0.5,
model_id='Qwen/Qwen2.5-Coder-32B-Instruct',# it is possible that this model may be overloaded
custom_role_conversions=None,
)


# Import tool from Hub
image_generation_tool = load_tool("agents-course/text-to-image", trust_remote_code=True)

with open("prompts.yaml", 'r') as stream:
    prompt_templates = yaml.safe_load(stream)
    
agent = CodeAgent(
    model=model,
    tools=[final_answer, extract_elements_and_formula, search_tool_custom], ## add your tools here (don't remove final answer)
    max_steps=6,
    verbosity_level=1,
    grammar=None,
    planning_interval=None,
    name=None,
    description=None,
    prompt_templates=prompt_templates
)


GradioUI(agent).launch()