Read to push to Agents-MCP-Hackathon org

README.md

@@ -8,12 +8,13 @@ sdk_version: 5.33.0
 app_file: app.py
 pinned: false
 short_description: 'Gradio app combining ASE simulations with Gemini AI. '
+tags: [agent-demo-track, ASE, Gemini, Gradio]
 ---
 
 
 # ASE-Gemini MCP Tool
 
-This project is a **Gradio-based Model Control Panel (MCP)** for running atomic and molecular simulations using the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/), with natural language setup and analysis powered by **Gemini** (Google's LLM). Users can describe their simulation tasks in plain English, and the tool will set up, run, and analyze simulations automatically.
+This project is a **Gradio-based Model Control Panel (MCP)** for running atomic and molecular simulations using the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/), with natural language setup and analysis powered by **Gemini** (Google's LLM). Users can describe their simulation tasks in plain English, and the tool will set up, run, and analyze simulations automatically. [Video Presentation](https://mylifeunisaac-my.sharepoint.com/:v:/g/personal/63230615_mylife_unisa_ac_za/ETIgsxm_7x5Erxuub3LqmBYBn511VRGulyimNRm8BGTRow?nav=eyJyZWZlcnJhbEluZm8iOnsicmVmZXJyYWxBcHAiOiJPbmVEcml2ZUZvckJ1c2luZXNzIiwicmVmZXJyYWxBcHBQbGF0Zm9ybSI6IldlYiIsInJlZmVycmFsTW9kZSI6InZpZXciLCJyZWZlcnJhbFZpZXciOiJNeUZpbGVzTGlua0NvcHkifX0&e=Nn40pW)
 
 ---
 
@@ -52,7 +53,7 @@ pip install -r requirements.txt
    The application requires access to Gemini. Set your API key (replace with your actual key):
 
    ```python
-   # In gradio_ase_gemini.py
+   # In app.py
    genai.configure(api_key="YOUR_GEMINI_API_KEY")
    ```
 
@@ -65,7 +66,7 @@ pip install -r requirements.txt
 2. **Run the Application**
 
    ```sh
-   python gradio_ase_gemini.py
+   python app.py
    ```
 
 3. **Open the Gradio Interface**

app.py

@@ -23,6 +23,7 @@ load_dotenv()
 API_KEY = os.getenv("GEMINI_API_KEY")
 # MODEL = 'gemini-2.0-flash'
 MODEL = 'gemini-2.5-flash-preview-04-17'
+# MODEL = 'gemini-2.5-pro-exp-03-25'
 
 if not API_KEY:
     print("WARNING: GEMINI_API_KEY environment variable not set. App will not function.")
@@ -213,7 +214,7 @@ with gr.Blocks(theme=gr.themes.Soft(primary_hue="teal", secondary_hue="orange"))
             user_query_input = gr.Textbox(
                 label="Your Simulation Request:",
                 placeholder="e.g., 'Optimize a water molecule (H2O) using EMT and show the final geometry and energy.'",
-                lines=4,
+                lines=10,
                 elem_id="user_query_textbox"
             )
         with gr.Column(scale=1):