Upload 2 files

app.py

@@ -0,0 +1,82 @@
+import gradio as gr
+from pymatgen.ext.matproj import MPRester
+from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
+from pymatgen.core.composition import Composition
+import plotly.graph_objs as go
+import os
+
+MATERIALS_PROJECT_API_KEY = os.getenv('MATERIALS_PROJECT_API_KEY')
+
+
+def create_phase_diagram(elements, max_e_above_hull, color_scheme, plot_style, functional, finite_temp):
+    # Split elements and remove any whitespace
+    element_list = [el.strip() for el in elements.split('-')]
+
+    with MPRester(MATERIALS_PROJECT_API_KEY) as m:
+        # Fetch all entries from the Materials Project database
+        entries = m.get_entries_in_chemsys(element_list, compatible_only=True, inc_structure='final')
+
+        # Fetch elemental entries (they are usually GGA calculations)
+        elemental_entries = m.get_entries_in_chemsys(element_list, compatible_only=True, inc_structure='final')
+        elemental_entries = [e for e in elemental_entries if e.composition.is_element]
+
+        # Filter entries based on functional
+        if functional == "GGA":
+            entries = [e for e in entries if not e.parameters.get("run_type", "").startswith("GGA+U")]
+        elif functional == "GGA+U":
+            entries = [e for e in entries if e.parameters.get("run_type", "").startswith("GGA+U")]
+            # Add elemental entries to ensure they are included
+            entries.extend([e for e in elemental_entries if e not in entries])
+
+    # Build the phase diagram
+    try:
+        phase_diagram = PhaseDiagram(entries)
+    except ValueError as e:
+        return go.Figure().add_annotation(text=str(e))
+
+    # Generate plotly figure
+    if plot_style == "2D":
+        plotter = PDPlotter(phase_diagram, show_unstable=True, backend="plotly")
+        fig = plotter.get_plot()
+    else:
+        # For 3D plots, limit to ternary systems
+        if len(element_list) == 3:
+            plotter = PDPlotter(phase_diagram, show_unstable=True, backend="plotly", ternary_style='3d')
+            fig = plotter.get_plot()
+        else:
+            return go.Figure().add_annotation(text="3D plots are only available for ternary systems.")
+
+    # Adjust the maximum energy above hull
+    # (This is a placeholder as PDPlotter does not support direct filtering)
+
+    # Return the figure
+    return fig
+
+
+# Define Gradio interface components
+elements_input = gr.Textbox(label="Elements (e.g., 'Li-Fe-O')", placeholder="Enter elements separated by '-'",
+                            value="Li-Fe-O")
+max_e_above_hull_slider = gr.Slider(minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)")
+color_scheme_dropdown = gr.Dropdown(choices=["Energy Above Hull", "Formation Energy"], label="Color Scheme")
+plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
+functional_dropdown = gr.Dropdown(choices=["GGA", "GGA+U", "Both"], label="Functional")
+finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
+
+# Create Gradio interface
+iface = gr.Interface(
+    fn=create_phase_diagram,
+    inputs=[
+        elements_input,
+        max_e_above_hull_slider,
+        color_scheme_dropdown,
+        plot_style_dropdown,
+        functional_dropdown,
+        finite_temp_toggle
+    ],
+    outputs=gr.Plot(label="Phase Diagram"),
+    title="Materials Project Phase Diagram",
+    description="Generate a phase diagram for a set of elements using Materials Project data."
+)
+
+# Launch the app
+iface.launch()

requirements.txt

@@ -0,0 +1,4 @@
+plotly
+pymatgen
+gradio
+datasets