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| import os | |
| import requests | |
| import gradio as gr | |
| from pymatgen.core import Structure, Lattice | |
| from pymatgen.io.cif import CifWriter | |
| import tempfile | |
| import shutil | |
| # Retrieve the API key from the environment variable | |
| groq_api_key = os.getenv("GROQ_API_KEY") | |
| if not groq_api_key: | |
| raise ValueError("GROQ_API_KEY is missing! Set it in the Hugging Face Spaces 'Secrets'.") | |
| # Define the API endpoint and headers | |
| url = "https://api.groq.com/openai/v1/chat/completions" | |
| headers = {"Authorization": f"Bearer {groq_api_key}"} | |
| # Function to get material recommendations from Groq API | |
| def get_material_recommendations(application): | |
| body = { | |
| "model": "llama-3.1-8b-instant", | |
| "messages": [{"role": "user", "content": f"Recommend three best materials for {application} with their key properties."}] | |
| } | |
| response = requests.post(url, headers=headers, json=body) | |
| if response.status_code == 200: | |
| return response.json()['choices'][0]['message']['content'] | |
| else: | |
| return f"Error: {response.json()}" | |
| # Function to create dummy structures for visualization | |
| def create_dummy_structure(material_name): | |
| # This function creates a simple cubic structure as a placeholder | |
| lattice = Lattice.cubic(3.5) | |
| structure = Structure( | |
| lattice, | |
| ["Si"], | |
| [[0, 0, 0]] | |
| ) | |
| return structure | |
| # Function to generate CIF files and visualize structures | |
| def generate_and_visualize(application): | |
| # Get material recommendations | |
| recommendations = get_material_recommendations(application) | |
| # Parse the recommendations to extract material names | |
| # For simplicity, we'll assume the material names are listed as: | |
| # 1. Material A | |
| # 2. Material B | |
| # 3. Material C | |
| lines = recommendations.split('\n') | |
| material_names = [] | |
| for line in lines: | |
| if line.strip().startswith(('1.', '2.', '3.')): | |
| parts = line.split('.') | |
| if len(parts) > 1: | |
| material_name = parts[1].strip().split(' ')[0] | |
| material_names.append(material_name) | |
| # Create temporary directory to store CIF files | |
| temp_dir = tempfile.mkdtemp() | |
| cif_file_paths = [] | |
| for name in material_names: | |
| structure = create_dummy_structure(name) | |
| cif_path = os.path.join(temp_dir, f"{name}.cif") | |
| writer = CifWriter(structure) | |
| writer.write_file(cif_path) | |
| cif_file_paths.append(cif_path) | |
| # Display the recommendations and provide CIF files for download | |
| output_text = recommendations | |
| download_links = [gr.File(cif_path, label=os.path.basename(cif_path)) for cif_path in cif_file_paths] | |
| return output_text, download_links | |
| # Create Gradio interface | |
| interface = gr.Interface( | |
| fn=generate_and_visualize, | |
| inputs=gr.Textbox(lines=2, placeholder="Enter application (e.g., aerospace structural component)"), | |
| outputs=[gr.Textbox(label="Material Recommendations"), gr.File(label="Download CIF Files")], | |
| title="Materials Science Expert", | |
| description="Enter a specific application to get the top 3 material recommendations with their properties and download their CIF files." | |
| ) | |
| # Launch Gradio app | |
| if __name__ == "__main__": | |
| interface.launch() | |