app.py

import os
import requests
import gradio as gr
import pandas as pd
import tempfile
from fpdf import FPDF
from io import BytesIO
import nglview as nv
import ipywidgets

# API setup
groq_api_key = os.getenv("GROQ_API_KEY")
if not groq_api_key:
    raise ValueError("GROQ_API_KEY is missing!")

url = "https://api.groq.com/openai/v1/chat/completions"
headers = {"Authorization": f"Bearer {groq_api_key}"}

# Globals to hold table for export
comparison_table = None

# Function to extract markdown table and convert to dataframe
def extract_table(md):
    global comparison_table
    lines = [line.strip() for line in md.splitlines() if "|" in line and "---" not in line]
    headers = [x.strip() for x in lines[0].split("|")[1:-1]]
    data = []
    for row in lines[1:]:
        values = [x.strip() for x in row.split("|")[1:-1]]
        data.append(values)
    df = pd.DataFrame(data, columns=headers)
    comparison_table = df
    return df

# Main chatbot function
def chat_with_groq(user_input):
    keywords = ["material", "materials", "alloy", "composite", "polymer", "ceramic",
                "application", "mechanical", "thermal", "corrosion", "creep", "fatigue",
                "strength", "tensile", "impact", "fracture", "modulus", "AI", "ML", "machine learning"]

    if not any(word in user_input.lower() for word in keywords):
        return "⚠️ I am an expert in Materials Science. Ask me anything about it and I’ll try my best. For other topics, try ChatGPT! 🙂"

    system_prompt = (
        "You are a materials science expert. When a user asks about materials for an application, provide:\n"
        "1. Required properties.\n"
        "2. A markdown table comparing the top 3 materials (rows: properties, columns: materials).\n"
        "3. A short summary of use cases.\n"
        "Only reply with markdown content."
    )

    body = {
        "model": "llama-3.1-8b-instant",
        "messages": [
            {"role": "system", "content": system_prompt},
            {"role": "user", "content": user_input}
        ]
    }

    response = requests.post(url, headers=headers, json=body)

    if response.status_code == 200:
        content = response.json()['choices'][0]['message']['content']
        extract_table(content)
        return content
    else:
        return f"Error: {response.json()}"

# File export functions
def download_csv():
    if comparison_table is not None:
        return comparison_table.to_csv(index=False).encode('utf-8')
    return None

def download_pdf():
    if comparison_table is None:
        return None
    pdf = FPDF()
    pdf.add_page()
    pdf.set_font("Arial", size=10)
    col_width = pdf.w / (len(comparison_table.columns) + 1)
    row_height = 8
    for col in comparison_table.columns:
        pdf.cell(col_width, row_height, col, border=1)
    pdf.ln()
    for i in range(len(comparison_table)):
        for item in comparison_table.iloc[i]:
            pdf.cell(col_width, row_height, str(item), border=1)
        pdf.ln()
    output = BytesIO()
    pdf.output(output)
    output.seek(0)
    return output.read()

# Build UI
with gr.Blocks(title="Materials Science Chatbot", css="""
    #orange-btn {
        background-color: #f97316 !important;
        color: white !important;
        border: none;
        font-weight: bold;
    }
""") as demo:
    gr.Markdown("## 🧪 Materials Science Expert\nAsk about materials for any application or property requirements.")

    with gr.Row():
        with gr.Column(scale=3):
            user_input = gr.Textbox(
                label="Ask your question",
                placeholder="e.g. Best materials for heat shields...",
                lines=2,
                elem_id="question_box"
            )
            gr.Markdown("💡 *Hit Enter to submit your query*")
        with gr.Column(scale=1, min_width=100):
            submit_btn = gr.Button("Submit", elem_id="orange-btn")

    # Popular questions section
    gr.Markdown("#### 📌 Popular Materials Science related questions")
    popular_questions = [
        "What are the best corrosion-resistant materials for marine environments (e.g., desalination)?",
        "Which materials are ideal for solar panel coatings and desert heat management?",
        "What materials are used for aerospace structures in extreme climates?",
        "Best high-strength materials for construction in the Gulf region?",
        "What advanced materials are used in electric vehicles and batteries in the UAE?",
        "How can one leverage AI/ML techniques in Materials Science?",
        "I’m a recent high school graduate interested in science. How can I explore Materials Science with AI/ML?"
    ]

    def autofill(question):
        return gr.Textbox.update(value=question)

    with gr.Row():
        for q in popular_questions:
            gr.Button(q, size="sm").click(autofill, inputs=[], outputs=user_input)

    # Output
    output_md = gr.Markdown()

    with gr.Row():
        with gr.Column():
            csv_btn = gr.File(label="Download CSV", visible=False)
            pdf_btn = gr.File(label="Download PDF", visible=False)

    def submit_and_prepare(user_input):
        response = chat_with_groq(user_input)
        csv_data = download_csv()
        pdf_data = download_pdf()
        return response, gr.File.update(value=("materials.csv", csv_data), visible=True), gr.File.update(value=("materials.pdf", pdf_data), visible=True)

    submit_btn.click(submit_and_prepare, inputs=user_input, outputs=[output_md, csv_btn, pdf_btn])
    user_input.submit(submit_and_prepare, inputs=user_input, outputs=[output_md, csv_btn, pdf_btn])

# Launch
if __name__ == "__main__":
    demo.launch()