app.py

import os

import gradio as gr
from gradio_banner import Banner
import numpy as np
import plotly.graph_objs as go
from datasets import load_dataset
from pymatgen.analysis.phase_diagram import PDPlotter, PhaseDiagram
from pymatgen.core import Composition, Structure
from pymatgen.core.composition import Composition
from pymatgen.entries.computed_entries import (ComputedStructureEntry,
                                               GibbsComputedStructureEntry)

HF_TOKEN = os.environ.get("HF_TOKEN")

# Load only the train split of the dataset
dataset = load_dataset(
    "LeMaterial/leDataset",
    token=HF_TOKEN,
    split="train",
    columns=[
        "lattice_vectors",
        "species_at_sites",
        "cartesian_site_positions",
        "energy",
        "energy_corrected",
        "immutable_id",
        "elements",
        "functional",
    ],
)

# Convert the train split to a pandas DataFrame
train_df = dataset.to_pandas()
del dataset


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("-")]

    # Filter entries based on functional
    if functional == "PBE":
        entries_df = train_df[train_df["functional"] == "pbe"]
    elif functional == "PBESol":
        entries_df = train_df[train_df["functional"] == "pbesol"]
    elif functional == "SCAN":
        entries_df = train_df[train_df["functional"] == "scan"]

    isubset = lambda x: set(x).issubset(element_list)
    isintersection = lambda x: len(set(x).intersection(element_list)) > 0
    entries_df = entries_df[
        [isintersection(l) and isubset(l) for l in entries_df.elements.values.tolist()]
    ]

    # Fetch all entries from the Materials Project database
    entries = [
        ComputedStructureEntry(
            Structure(
                [x.tolist() for x in row["lattice_vectors"].tolist()],
                row["species_at_sites"],
                row["cartesian_site_positions"],
                coords_are_cartesian=True,
            ),
            energy=row["energy"],
            correction=row["energy_corrected"] - row["energy"]
            if not np.isnan(row["energy_corrected"])
            else 0,
            entry_id=row["immutable_id"],
            parameters={"run_type": row["functional"]},
        )
        for n, row in entries_df.iterrows()
    ]
    # TODO: Fetch elemental entries (they are usually GGA calculations)
    # entries.extend([e for e in entries if e.composition.is_element])

    if finite_temp:
        entries = GibbsComputedStructureEntry.from_entries(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=["PBE", "PBESol", "SCAN"], label="Functional")
finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")

banner = Banner(value="This application uses energy correction schemes directly" + 
                " from the data providers (Alexandria, MP) and has the 2020 MP"+
                " Compatibility scheme applied to OQMD. However, because we did"+
                " not directly apply the compatibility schemes to Alexandria, MP"+
                " we have noticed discrepencies in the data. While the correction"+
                " scheme will be standardized in a soon to be released update, for"+
                " now please take caution when analyzing the results of this"+
                " application.", 
                variant="warning")

# 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=[banner, gr.Plot(label="Phase Diagram")],
    title="LeMaterial - Phase Diagram Viewer",
    description="Generate a phase diagram for a set of elements using LeMat-Bulk data.",
)

# Launch the app
iface.launch()