Delete app.py

app.py

@@ -1,170 +0,0 @@
-import os
-import requests
-import gradio as gr
-import json  # For handling JSON responses
-from pymatgen.core import Structure, Lattice
-from pymatgen.io.cif import CifWriter
-from pymatgen.io.xyz import XYZ
-
-# 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 interact with Groq API
-def get_material_info(user_input):
-    json_format = """
-    ```json
-    {
-      "materials": [
-        {
-          "Material Name": "...",
-          "Key Properties": {
-            "Property 1": "value unit",
-            "Property 2": "value unit",
-            "...": "..."
-          },
-          "Suitability Explanation": "...",
-          "Atomic Structure": "..."
-        },
-        {
-          "Material Name": "...",
-          "Key Properties": {
-            "Property 1": "value unit",
-            "Property 2": "value unit",
-            "...": "..."
-          },
-          "Suitability Explanation": "...",
-          "Atomic Structure": "..."
-        },
-        {
-          "Material Name": "...",
-          "Key Properties": {
-            "Property 1": "value unit",
-            "Property 2": "value unit",
-            "...": "..."
-          },
-          "Suitability Explanation": "...",
-          "Atomic Structure": "..."
-        }
-      ]
-    }
-    ```
-    """
-    prompt = f"""You are a materials science expert. A user is asking for applications of materials.
-    Based on the user's request: "{user_input}", identify the 3 best materials for this application.
-    For each material, provide:
-    - Material Name:
-    - Key Properties relevant to the application: (e.g., strength, conductivity, melting point) with values if possible.
-    - A brief explanation of why this material is suitable for the application.
-    - A simplified representation of its atomic structure (if readily available and can be described textually, e.g., "FCC lattice", "HCP lattice", or a simple chemical formula with a basic structural description).
-
-    Format your response as a JSON object with the following structure:
-    {json_format}
-    """
-    body = {
-        "model": "llama-3.1-8b-instant",
-        "messages": [{"role": "user", "content": prompt}]
-    }
-
-    response = requests.post(url, headers=headers, json=body)
-
-    if response.status_code == 200:
-        try:
-            return json.loads(response.json()['choices'][0]['message']['content'])
-        except json.JSONDecodeError:
-            return f"Error decoding JSON: {response.text}"
-    else:
-        return f"Error: {response.json()}"
-
-def create_structure_file(material_info, file_format="xyz"):
-    if not isinstance(material_info, dict) or "materials" not in material_info or not material_info["materials"]:
-        return "No material information found to create structure file.", None
-
-    # Choose the first material for structure generation (can be modified to let user choose)
-    first_material = material_info["materials"][0]
-    structure_description = first_material.get("Atomic Structure", "")
-    material_name = first_material.get("Material Name", "unknown")
-
-    if not structure_description:
-        return f"No atomic structure information available for {material_name}.", None
-
-    # Attempt to create a basic structure based on the description
-    try:
-        if "FCC lattice" in structure_description.lower():
-            lattice = Lattice.cubic(4.0)  # Example lattice parameter
-            structure = Structure(lattice, ["A", "A", "A", "A"], [[0, 0, 0], [0.5, 0.5, 0], [0.5, 0, 0.5], [0, 0.5, 0.5]])
-        elif "HCP lattice" in structure_description.lower():
-            lattice = Lattice.hexagonal(3.0, 5.0) # Example lattice parameters
-            structure = Structure(lattice, ["A", "A"], [[0, 0, 0], [1/3, 2/3, 1/2]])
-        elif structure_description and len(structure_description.split()) == 2: # Attempt simple diatomic
-            formula, struct = structure_description.split()
-            if len(formula) == 2 and len(struct.lower()) == 3 and "unit" in struct.lower():
-                lattice = Lattice.cubic(3.5) # Another example
-                structure = Structure(lattice, [formula[0], formula[1]], [[0, 0, 0], [0.5, 0.5, 0.5]])
-        else:
-            return f"Could not interpret the atomic structure description for {material_name}.", None
-
-        # Limit to 20 atoms if the generated structure has more
-        if structure.num_sites > 20:
-            structure = structure[:20]
-
-        if file_format == "xyz":
-            filepath = f"{material_name.replace(' ', '_')}_20atoms.xyz"
-            XYZ(structure).write_file(filepath)
-        elif file_format == "cif":
-            filepath = f"{material_name.replace(' ', '_')}_20atoms.cif"
-            CifWriter(structure, symprec=1e-5).write_file(filepath)
-        else:
-            return f"Unsupported file format: {file_format}", None
-
-        with open(filepath, 'r') as f:
-            file_content = f.read()
-        os.remove(filepath) # Clean up the temporary file
-        return f"Successfully created {file_format} file for {material_name} (first 20 atoms).", file_content
-
-    except Exception as e:
-        return f"Error creating structure file for {material_name}: {e}", None
-
-def chat_and_generate(user_input, file_format):
-    material_info = get_material_info(user_input)
-    structure_message, file_content = create_structure_file(material_info, file_format)
-
-    output_text = ""
-    if isinstance(material_info, dict) and "materials" in material_info:
-        for i, material in enumerate(material_info["materials"]):
-            output_text += f"**Material {i+1}: {material['Material Name']}**\n"
-            output_text += f"Key Properties: {', '.join([f'{k}: {v}' for k, v in material['Key Properties'].items()])}\n"
-            output_text += f"Suitability: {material['Suitability Explanation']}\n"
-            output_text += f"Atomic Structure: {material['Atomic Structure']}\n\n"
-    else:
-        output_text = str(material_info)
-
-    return output_text, structure_message, file_content
-
-# Create Gradio interface
-inputs = [
-    gr.Textbox(lines=2, placeholder="Ask for material applications (e.g., 'materials for high-temperature superconductors')."),
-    gr.Radio(["xyz", "cif"], label="Generate Structure File (first material)", value="xyz")
-]
-outputs = [
-    gr.Markdown(),
-    gr.Textbox(label="Structure Generation Status"),
-    gr.Code(label="Generated Structure File Content")
-]
-
-interface = gr.Interface(
-    fn=chat_and_generate,
-    inputs=inputs,
-    outputs=outputs,
-    title="Materials Science Expert AI",
-    description="Ask about applications of materials and get information on the top 3 candidates with their properties and a generated atomic structure file (first 20 atoms).",
-)
-
-# Launch Gradio app
-if __name__ == "__main__":
-    interface.launch()