app.py

import crystal_toolkit.components as ctc
import dash
import dash_mp_components as dmp
import numpy as np
import periodictable
from crystal_toolkit.settings import SETTINGS
from dash import dcc, html
from dash.dependencies import Input, Output, State
from dash_breakpoints import WindowBreakpoints
from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer
from pymatgen.core import Structure

from components import (
    get_display_table,
    get_dropdown,
    get_materials_display,
    get_periodic_table,
    get_upload_div,
)
from data_utils import (
    build_embeddings_index,
    build_formula_index,
    get_crystal_plot,
    get_dataset,
    get_properties_table,
    search_materials,
)

EMPTY_DATA = False
CACHE_PATH = None

dataset = get_dataset()

display_columns_query = [
    "chemical_formula_descriptive",
    "functional",
    "immutable_id",
    "energy",
]
display_names_query = {
    "chemical_formula_descriptive": "Formula",
    "functional": "Functional",
    "immutable_id": "Material ID",
    "energy": "Energy (eV)",
}


mapping_table_idx_dataset_idx = {}
available_similar_materials = []

map_periodic_table = {v.symbol: k for k, v in enumerate(periodictable.elements)}

# dataset_index, immutable_id_to_idx = build_formula_index(dataset, cache_path=None)
dataset_index, immutable_id_to_idx = build_formula_index(
    dataset, cache_path=CACHE_PATH, empty_data=EMPTY_DATA
)

# Initialize the Dash app
external_stylesheets = [
    "/assets/styles.css",
]

app = dash.Dash(
    __name__,
    external_stylesheets=external_stylesheets,
)
server = app.server  # Expose the server for deployment

# Define the app layout
app.layout = html.Div(
    [
        WindowBreakpoints(
            id="breakpoints",
            widthBreakpointThresholdsPx=[800, 1200],
            widthBreakpointNames=["sm", "md", "lg"],
        ),
        html.H1(
            html.B("Interactive Crystal Viewer"),
            style={"textAlign": "center", "margin-top": "20px"},
        ),
        html.Div(
            [
                html.P(
                    [
                        "This web app is powered by ",
                        html.A(
                            "Crystal Toolkit",
                            href="https://github.com/materialsproject/crystaltoolkit",
                        ),
                        ", ",
                        html.A(
                            "MP Dash Components",
                            href="https://github.com/materialsproject/dash-mp-components",
                        ),
                        " and ",
                        html.A("Pymatgen", href="https://pymatgen.org/"),
                        ". All tools made by the ",
                        html.A(
                            "Materials Project",
                            href="https://next-gen.materialsproject.org/",
                        ),
                        ". We are grateful for their open source software packages. The apps are purely meant for exploring the data in LeMat-Bulk. We are not endorsed by or affiliated with the Materials Project.",
                        html.Br(),
                        html.B("CC-BY-4.0"),
                        " requires proper acknowledgement. Thus, if you use materials data which include (”mp-”) in the immutable_id, please cite the ",
                        html.A(
                            "Materials Project",
                            href="https://pubs.aip.org/aip/apm/article/1/1/011002/119685/Commentary-The-Materials-Project-A-materials",
                        ),
                        ". If you use materials data which include (”agm-”) in the immutable_id, please cite ",
                        html.A(
                            "Alexandria, PBE",
                            href="https://www.science.org/doi/10.1126/sciadv.abi7948",
                        ),
                        " or ",
                        html.A(
                            "Alexandria PBESol, SCAN",
                            href="https://hdl.handle.net/10.1038/s41597-022-01177-w",
                        ),
                        ". If you use materials data which include (”oqmd-”) in the immutable_id, please cite ",
                        html.A(
                            "OQMD",
                            href="https://link.springer.com/article/10.1007/s11837-013-0755-4",
                        ),
                        ". If you use the Phase Diagram or Crystal Viewer please acknowledge ",
                        html.A(
                            "Crystal Toolkit",
                            href="https://github.com/materialsproject/crystaltoolkit",
                        ),
                        ".",
                    ],
                    style={"textAlign": "center"},
                )
            ],
            className="footer footer-content",
        ),
        html.Div(
            [
                get_materials_display(
                    "",
                    "Structure will be displayed here",
                    "Properties will be displayed here",
                )
            ],
            className="container-row",
        ),
        html.Div(
            [
                get_periodic_table("materials-input", {}),
                get_display_table(
                    "table",
                    display_names_query,
                    display_columns_query,
                    "Select a row to display the material's structure and properties",
                ),
            ],
            className="container-row-periodic",
        ),
    ],
    className="main-div",
)


# Callback to update the table based on search
@app.callback(
    Output("table", "data"),
    Input("materials-input", "submitButtonClicks"),
    Input("materials-input", "value"),
)
def on_submit_materials_input(n_clicks, query):
    if n_clicks is None or not query:
        return []

    entries = search_materials(
        query, dataset, dataset_index, mapping_table_idx_dataset_idx, map_periodic_table
    )

    return [{col: entry[col] for col in display_columns_query} for entry in entries]


# Callback to display the selected material
@app.callback(
    [
        Output("structure-container", "children"),
        Output("properties-container", "children"),
    ],
    Input("table", "active_cell"),
    Input("table", "derived_virtual_selected_rows"),
)
def display_material(active_cell, selected_rows):
    if not active_cell and not selected_rows:
        return (
            html.Div(
                "Search a material to display its structure and properties",
                style={"textAlign": "center"},
            ),
            html.Div(
                "Properties will be displayed here",
                style={"textAlign": "center"},
            ),
        )

    if len(selected_rows) > 0:
        idx_active = selected_rows[0]
    else:
        idx_active = active_cell["row"]
    row = dataset[mapping_table_idx_dataset_idx[idx_active]]

    structure = Structure(
        [x for y in row["lattice_vectors"] for x in y],
        row["species_at_sites"],
        row["cartesian_site_positions"],
        coords_are_cartesian=True,
    )
    if row["magnetic_moments"]:
        structure.add_site_property("magmom", row["magnetic_moments"])

    structure_layout, sga = get_crystal_plot(structure)

    # Extract key properties
    properties_html = get_properties_table(
        row, structure, sga, [None, None], container_type="results"
    )

    return (
        structure_layout,
        properties_html,
    )


@app.callback(
    Output("materials-input-container", "children"),
    Input("breakpoints", "widthBreakpoint"),
    State("breakpoints", "width"),
)
def update_materials_input_layout(breakpoint_name, width):
    if breakpoint_name in ["lg", "md"]:
        # Default layout if no page size is detected
        return dmp.MaterialsInput(
            allowedInputTypes=["elements", "formula"],
            hidePeriodicTable=False,
            periodicTableMode="toggle",
            hideWildcardButton=True,
            showSubmitButton=True,
            submitButtonText="Search",
            type="elements",
            id="materials-input",
        )
    elif breakpoint_name == "sm":
        return dmp.MaterialsInput(
            allowedInputTypes=["elements", "formula"],
            hidePeriodicTable=True,
            periodicTableMode="none",
            hideWildcardButton=False,
            showSubmitButton=False,
            # submitButtonText="Search",
            type="elements",
            id="materials-input",
        )


# Register crystal toolkit with the app
ctc.register_crystal_toolkit(app, app.layout)

if __name__ == "__main__":
    app.run_server(debug=True, port=7860, host="0.0.0.0")