Update app.py

app.py

@@ -1,10 +1,10 @@
 import os
 import requests
 import gradio as gr
-import matplotlib.pyplot as plt
-from ase.build import bulk
-from ase.visualize.plot import plot_atoms
-from io import BytesIO
+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")
@@ -16,90 +16,73 @@ if not groq_api_key:
 url = "https://api.groq.com/openai/v1/chat/completions"
 headers = {"Authorization": f"Bearer {groq_api_key}"}
 
-# Helper function to generate structure visualization
-def visualize_structure(material: str):
-    """
-    Generate an atomic structure visualization for a given material.
-
-    Parameters:
-    - material (str): Chemical symbol of the material (e.g., 'Fe' for iron).
-
-    Returns:
-    - BytesIO object containing the image data if successful, None otherwise.
-    """
-    try:
-        # Create a bulk structure; adjust 'crystalstructure' as needed
-        atoms = bulk(material, crystalstructure='fcc')  # Default to face-centered cubic
-    except Exception as e:
-        print(f"Error creating structure for {material}: {e}")
-        return None
-
-    # Plot the atomic structure
-    fig, ax = plt.subplots(figsize=(4, 4))
-    plot_atoms(atoms, ax, radii=0.3, rotation=('45x,45y,0z'), show_unit_cell=2)
-    buf = BytesIO()
-    plt.tight_layout()
-    plt.savefig(buf, format="png")
-    buf.seek(0)
-    return buf
-
-# Function to interact with Groq API and return 3 best materials with visuals
-def recommend_materials(user_input):
-    """
-    Recommend three materials for a given application and provide their visualizations.
-
-    Parameters:
-    - user_input (str): Description of the application.
-
-    Returns:
-    - Tuple containing:
-        - Recommendations and properties as a string.
-        - List of BytesIO objects containing images of the atomic structures.
-    """
-    prompt = f"You are a materials science expert. Recommend the 3 best materials for the following application: '{user_input}'. " \
-             f"For each material, list key properties (e.g., mechanical, thermal, chemical)."
-
+# Function to get material recommendations from Groq API
+def get_material_recommendations(application):
     body = {
         "model": "llama-3.1-8b-instant",
-        "messages": [{"role": "user", "content": prompt}]
+        "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 f"Error: {response.json()}", [None, None, None]
-
-    reply = response.json()['choices'][0]['message']['content']
-
-    # Extract material names from the response
-    lines = reply.splitlines()
-    materials = []
+    
+    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.")):
-            words = line.split()
-            if len(words) > 1:
-                material = words[1].strip(",.")
-                materials.append(material)
-        if len(materials) == 3:
-            break
-
-    # Generate visualizations for each material
-    images = [visualize_structure(mat) for mat in materials]
-
-    return reply, images
-
-# Gradio Interface
+        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=recommend_materials,
-    inputs=gr.Textbox(lines=2, placeholder="e.g., High strength lightweight material for aerospace"),
-    outputs=[
-        gr.Textbox(label="Recommended Materials & Properties"),
-        gr.Image(label="Atomic Structure of Material 1"),
-        gr.Image(label="Atomic Structure of Material 2"),
-        gr.Image(label="Atomic Structure of Material 3")
-    ],
+    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="Ask for the best materials for your application. Get 3 top recommendations with key properties and atomic structure visualizations."
+    description="Enter a specific application to get the top 3 material recommendations with their properties and download their CIF files."
 )
 
 # Launch Gradio app