Upload old_app.py

old_app.py

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+import os
+import gradio as gr
+from pymatgen.ext.matproj import MPRester
+from crystal_toolkit.components.structure import StructureMoleculeComponent
+import json
+from crystal_toolkit.core.scene import Scene
+
+# Get the API key from environment variable
+MATERIALS_PROJECT_API_KEY = os.getenv('MATERIALS_PROJECT_API_KEY')
+
+
+def search_materials(query):
+    with MPRester(MATERIALS_PROJECT_API_KEY) as mpr:
+        results = mpr.summary.search(
+            chemsys=query,
+            fields=["material_id", "formula_pretty"]
+        )
+    options = {res.material_id: f"{res.formula_pretty} ({res.material_id})" for res in results}
+    if not options:
+        return gr.update(choices=[], label="Select Material", value=None)
+    return gr.update(choices=list(options.keys()), label="Select Material", value=list(options.keys())[0])
+
+
+def get_material_data(material_id):
+    with MPRester(MATERIALS_PROJECT_API_KEY) as mpr:
+        material = mpr.get_structure_by_material_id(material_id)
+        summary = mpr.summary.get_data_by_id(material_id)
+    return material, summary
+
+
+def generate_structure_html(scene_json_str):
+    import uuid
+    div_id = 'structure_' + str(uuid.uuid4())
+    html = f'''
+    <div id="{div_id}" style="width: 500px; height: 500px;"></div>
+    <script src="https://unpkg.com/crystaltoolkit@latest/crystaltoolkit.min.js"></script>
+    <script type="application/json" id="{div_id}_data">
+    {scene_json_str}
+    </script>
+    <script>
+    const sceneData = JSON.parse(document.getElementById("{div_id}_data").textContent);
+    const viewer = new crystalToolkit.ThreeJSViewer("{div_id}", sceneData);
+    viewer.render();
+    </script>
+    '''
+    return html
+
+
+def display_material(material_id):
+    if not material_id:
+        return "", "Please select a material."
+
+    material, summary = get_material_data(material_id)
+
+    # Create StructureMoleculeComponent
+    structure_component = StructureMoleculeComponent(material, id="my_structure")
+
+    # Access the scene json from the component
+    scene_json = structure_component._initial_data["scene"]
+
+    # What to do here???
+    structure_html = "<p></p>"
+
+    # Extract key properties
+    properties = {
+        "Material ID": material_id,
+        "Formula": summary.formula_pretty,
+        "Energy Above Hull (eV/atom)": summary.energy_above_hull,
+        "Space Group": summary.symmetry.symbol,
+        "Band Gap (eV)": summary.band_gap,
+        "Formation Energy (eV/atom)": summary.formation_energy_per_atom,
+        "Magnetic Ordering": summary.ordering,
+        "Total Magnetization (μB/f.u.)": summary.total_magnetization,
+        "Experimentally Observed": summary.is_stable,
+        "Crystal System": summary.symmetry.crystal_system,
+        "Density (g/cm³)": summary.density,
+    }
+    # Format properties as HTML
+    properties_html = "<table>"
+    for key, value in properties.items():
+        properties_html += f"<tr><td><strong>{key}</strong></td><td>{value}</td></tr>"
+    properties_html += "</table>"
+
+    return structure_html, properties_html
+
+
+with gr.Blocks() as demo:
+    gr.Markdown("## Interactive Crystal Viewer")
+    with gr.Row():
+        query_input = gr.Textbox(label="Search by Chemical System (e.g., 'Ac-Cd-Ge')", value="Ac-Cd-Ge")
+        search_button = gr.Button("Search")
+    material_dropdown = gr.Dropdown(label="Select Material", choices=[])
+    display_button = gr.Button("Display Material")
+    with gr.Row():
+        structure_viewer = gr.HTML()
+        properties_output = gr.HTML()
+
+    search_button.click(
+        fn=search_materials,
+        inputs=query_input,
+        outputs=material_dropdown
+    )
+
+    display_button.click(
+        fn=display_material,
+        inputs=material_dropdown,
+        outputs=[structure_viewer, properties_output]
+    )
+
+demo.launch()