phase_diagram.py

from __future__ import annotations

import dash
from dash import dcc, html
from pymatgen.analysis.phase_diagram import PhaseDiagram
from pymatgen.ext.matproj import MPRester

import crystal_toolkit.components as ctc
from crystal_toolkit.settings import SETTINGS

app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)

# If callbacks created dynamically they cannot be statically checked at app startup.
# For this simple example this is not a problem, but if creating a complicated,
# nested layout this will need to be enabled -- consult Dash documentation
# for more information.
app.config["suppress_callback_exceptions"] = True

# tell Crystal Toolkit about the app
ctc.register_app(app)

# first, retrieve entries from Materials Project
with MPRester() as mpr:
    # li_entries = mpr.get_entries_in_chemsys("Li")
    # li_o_entries = mpr.get_entries_in_chemsys("Li-O")
    li_co_o_entries = mpr.get_entries_in_chemsys("Li-O-Co")
    # li_co_o_fe_entries = mpr.get_entries_in_chemsys("Li-O-Co-Fe")

# and then create the phase diagrams
# li_phase_diagram = PhaseDiagram(li_entries)
# li_o_phase_diagram = PhaseDiagram(li_o_entries)
li_co_o_phase_diagram = PhaseDiagram(li_co_o_entries)
# li_co_o_fe_phase_diagram = PhaseDiagram(li_co_o_fe_entries)

# and the corresponding Crystal Toolkit components
# we're creating four components here to demonstrate
# visualizing 1-D, 2-D, 3-D and 4-D phase diagrams
# li_phase_diagram_component = ctc.PhaseDiagramComponent(li_phase_diagram)
# li_o_phase_diagram_component = ctc.PhaseDiagramComponent(li_o_phase_diagram)
li_co_o_phase_diagram_component = ctc.PhaseDiagramComponent(li_co_o_phase_diagram)
# li_co_o_fe_phase_diagram_component = ctc.PhaseDiagramComponent(li_co_o_fe_phase_diagram)


# example layout to demonstrate capabilities of component
layout = html.Div(
    [
        html.H1("PhaseDiagramComponent Example"),
        html.H2("Standard Layout (1 Element)"),
        html.H2("Standard Layout (2 Elements)"),
        html.H2("Standard Layout (3 Elements)"),
        li_co_o_phase_diagram_component.layout(),
        html.H2("Standard Layout (4 Elements)"),
        html.H2("Technical Details"),
        dcc.Markdown(str(li_co_o_phase_diagram_component)),
    ]
)

# wrap your app.layout with crystal_toolkit_layout()
# to ensure all necessary components are loaded into layout
app.layout = ctc.crystal_toolkit_layout(layout)


# run this app with "python path/to/this/file.py"
# in production, deploy behind gunicorn or similar
# see Dash docs for more info
if __name__ == "__main__":
    app.run(debug=True, port=8050)