from pymatgen.analysis.phase_diagram import PhaseDiagram
# standard Crystal Toolkit import
import crystal_toolkit.components as ctc
# create Dash app as normal
app = dash.Dash()
# 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
import dash_core_components as dcc
import dash_html_components as html
from dash.dependencies import Input, Output
from dash.exceptions import PreventUpdate
import crystal_toolkit.components as ct
from pymatgen import Structure
from atomate_gui.app import app, collection
from atomate_gui.apps.info import InfoApp
from atomate_gui.apps.search import SearchApp
ct.register_app(app)
struct_component = ct.StructureMoleculeComponent()
struct_layout = html.Div(
[
struct_component.all_layouts["title"],
struct_component.all_layouts["legend"],
struct_component.all_layouts["options"],
struct_component.all_layouts["screenshot"]
],
id='visualizer-tools',
)
app.layout = html.Div([
dcc.Location(id='url', refresh=False),
ct.MPComponent.all_app_stores(),
html.Div(
id='header',
children=html.H1('Materials Searcher.', ),
),
################################################################################
# region SET UP LOGGING
################################################################################
logger = logging.getLogger(crystal_toolkit_app.title)
# endregion
################################################################################
# region INSTANTIATE CORE COMPONENTS
################################################################################
ctc.register_app(crystal_toolkit_app)
ctc.register_cache(cache)
# app not ready for production yet (e.g. pending papers, further testing, etc.)
if DEBUG_MODE:
supercell = ctc.SupercellTransformationComponent()
grain_boundary = ctc.GrainBoundaryTransformationComponent()
oxi_state = ctc.AutoOxiStateDecorationTransformationComponent()
slab = ctc.SlabTransformationComponent()
substitution = ctc.SubstitutionTransformationComponent()
transformation_component = ctc.AllTransformationsComponent(
transformations=[supercell, slab, grain_boundary, oxi_state, substitution]
)
