app.py

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()