# import for this example
from pymatgen.ext.matproj import MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram
from pymatgen.analysis.diffraction.xrd import XRDCalculator
# create Dash app as normal
app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
# create our crystal structure using pymatgen
from pymatgen.core.structure import Structure
from pymatgen.core.lattice import Lattice
structure = Structure(Lattice.cubic(4.2), ["Na", "K"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
xrd_component = ctc.XRayDiffractionComponent(initial_structure=structure)
# example layout to demonstrate capabilities of component
my_layout = Container([
H1("XRDComponent Example"),
H3("Generated from Structure object"),
xrd_component.layout(),
])
# as explained in "preamble" section in documentation
ctc.register_crystal_toolkit(app=app, layout=my_layout)
# allow app to be run using "python structure.py"
# in production, deploy behind gunicorn or similar
# see Dash documentation for more information
if __name__ == "__main__":
import dash_core_components as dcc
from dash.dependencies import Input, Output
# standard Crystal Toolkit import
import crystal_toolkit.components as ctc
from crystal_toolkit.settings import SETTINGS
from crystal_toolkit.helpers.layouts import H1, H2, Container, Button
# create Dash app as normal
app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
# create our crystal structure using pymatgen
from pymatgen.core.structure import Structure
from pymatgen.core.lattice import Lattice
xrd_component = ctc.XRayDiffractionComponent()
# example layout to demonstrate capabilities of component
my_layout = Container([
H1("XRDComponent Example (Structure Added After Loading)"),
xrd_component.layout(),
Button("Load XRD", id="load-xrd-button"),
])
# as explained in "preamble" section in documentation
ctc.register_crystal_toolkit(app=app, layout=my_layout)
@app.callback(Output(xrd_component.id(), "data"),
[Input("load-xrd-button", "n_clicks")])
def load_structure(n_clicks):