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Dockerfile

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+# Use the official Python image from Docker Hub
+FROM python:3.9-slim
+
+# Install system dependencies
+RUN apt-get update && \
+    apt-get install -y --no-install-recommends \
+    cmake \
+    build-essential \
+    libssl-dev \
+    && rm -rf /var/lib/apt/lists/*
+
+# Set the working directory
+WORKDIR /app
+
+# Copy requirements and install
+COPY requirements.txt .
+RUN pip install --no-cache-dir -r requirements.txt
+
+# Copy the application code
+COPY app.py .
+
+# Expose the port Dash will run on
+EXPOSE 7860
+
+# Run the app
+CMD ["python", "app.py"]

app.py

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+import os
+from pymatgen.ext.matproj import MPRester
+import crystal_toolkit.components as ctc
+from crystal_toolkit.settings import SETTINGS
+
+import dash
+from dash import html, dcc
+from dash.dependencies import Input, Output, State
+
+# Set your Materials Project API key
+MATERIALS_PROJECT_API_KEY = os.getenv('MATERIALS_PROJECT_API_KEY')
+
+# Initialize the Dash app
+app = dash.Dash(__name__, assets_folder=SETTINGS.ASSETS_PATH)
+server = app.server  # Expose the server for deployment
+
+# Define the app layout
+layout = html.Div([
+    dcc.Markdown("## Interactive Crystal Viewer"),
+    html.Div([
+        html.Div([
+            html.Label("Search by Chemical System (e.g., 'Ac-Cd-Ge')"),
+            dcc.Input(
+                id='query-input',
+                type='text',
+                value='Ac-Cd-Ge',
+                placeholder='Ac-Cd-Ge',
+                style={'width': '100%'}
+            ),
+        ], style={'width': '70%', 'display': 'inline-block', 'verticalAlign': 'top'}),
+        html.Div([
+            html.Button('Search', id='search-button', n_clicks=0),
+        ], style={'width': '28%', 'display': 'inline-block', 'paddingLeft': '2%', 'verticalAlign': 'top'}),
+    ], style={'margin-bottom': '20px'}),
+    html.Div([
+        html.Label("Select Material"),
+        dcc.Dropdown(
+            id='material-dropdown',
+            options=[],  # Empty options initially
+            value=None
+        ),
+    ], style={'margin-bottom': '20px'}),
+    html.Button('Display Material', id='display-button', n_clicks=0),
+    html.Div([
+        html.Div(id='structure-container', style={'width': '48%', 'display': 'inline-block', 'verticalAlign': 'top'}),
+        html.Div(id='properties-container',
+                 style={'width': '48%', 'display': 'inline-block', 'paddingLeft': '4%', 'verticalAlign': 'top'}),
+    ], style={'margin-top': '20px'}),
+])
+
+
+# Function to search for materials
+def search_materials(query):
+    with MPRester(MATERIALS_PROJECT_API_KEY) as mpr:
+        results = mpr.summary.search(
+            chemsys=query,
+            fields=["material_id", "formula_pretty"]
+        )
+    options = [{'label': f"{res.formula_pretty} ({res.material_id})", 'value': res.material_id} for res in results]
+    return options
+
+
+# Callback to update the material dropdown based on search
+@app.callback(
+    [Output('material-dropdown', 'options'),
+     Output('material-dropdown', 'value')],
+    Input('search-button', 'n_clicks'),
+    State('query-input', 'value'),
+)
+def update_material_dropdown(n_clicks, query):
+    if n_clicks is None or not query:
+        return [], None
+    options = search_materials(query)
+    if not options:
+        return [], None
+    return options, options[0]['value']
+
+
+# Callback to display the selected material
+@app.callback(
+    [Output('structure-container', 'children'),
+     Output('properties-container', 'children')],
+    Input('display-button', 'n_clicks'),
+    State('material-dropdown', 'value')
+)
+def display_material(n_clicks, material_id):
+    if n_clicks is None or not material_id:
+        return '', ''
+    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)
+
+    # Create the StructureMoleculeComponent
+    structure_component = ctc.StructureMoleculeComponent(material)
+
+    # 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,
+        "Is Stable": summary.is_stable,
+        "Crystal System": summary.symmetry.crystal_system,
+        "Density (g/cm³)": summary.density,
+    }
+
+    # Format properties as an HTML table
+    properties_html = html.Table([
+        html.Tbody([
+            html.Tr([html.Th(key), html.Td(str(value))]) for key, value in properties.items()
+        ])
+    ], style={'border': '1px solid black', 'width': '100%', 'borderCollapse': 'collapse'})
+
+    return structure_component.layout(), properties_html
+
+
+# Register crystal toolkit with the app
+ctc.register_crystal_toolkit(app, layout)
+
+if __name__ == '__main__':
+    app.run_server(debug=True, port=7860)

requirements.txt

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+dash==2.11.1
+crystal-toolkit[all]
+pymatgen
+numpy
+scipy
+matplotlib
+plotly
+pandas
+dash-bootstrap-components