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__":
app.run_server(debug=True, port=8050)
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()
# example layout to demonstrate capabilities of component
my_layout = Container([
H1("XRDComponent Example (Empty, No Structure Defined)"),
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__":
app.run_server(debug=True, port=8050)
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):
structure = Structure(Lattice.cubic(4.2), ["Na", "K"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
return structure
# nested layout this will need to be enabled -- consult Dash documentation
# for more information.
# app.config["suppress_callback_exceptions"] = True
path = os.path.dirname(os.path.realpath(__file__))
bandstructure_symm_line = loadfn(path + "/GaN_bs.json")
density_of_states = loadfn(path + "/GaN_dos.json")
# # create the Crystal Toolkit component
bsdos_component = ctc.BandstructureAndDosComponent(
bandstructure_symm_line=bandstructure_symm_line,
density_of_states=density_of_states,
id="bs_dos",
)
# example layout to demonstrate capabilities of component
my_layout = Container([
H1("Band Structure and Density of States Example"),
bsdos_component.layout(),
])
# wrap your app.layout with crystal_toolkit_layout()
# to ensure all necessary components are loaded into layout
ctc.register_crystal_toolkit(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__":
app.run_server(debug=True, port=8050)