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‎crystal_toolkit/__init__.py‎

Lines changed: 13 additions & 4 deletions
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@@ -6,7 +6,16 @@
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# pleasant hack to support MSONable objects in Dash callbacks natively
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from monty.json import MSONable
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9-
from crystal_toolkit.renderables import *
9+
from crystal_toolkit.renderables import (
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Lattice,
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Molecule,
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MoleculeGraph,
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PhaseDiagram,
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Site,
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Structure,
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StructureGraph,
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VolumetricData,
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)
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__version__ = "2022.07.25"
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@@ -21,7 +30,7 @@ def to_plotly_json(self):
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# Populate the default values from the JSON file
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_DEFAULTS = defaultdict(lambda: None)
33+
_DEFAULTS = defaultdict()
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default_js = _os.path.join(
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_os.path.join(_os.path.dirname(_os.path.abspath(__file__))), "./", "defaults.json"
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)
@@ -43,8 +52,8 @@ def _repr_mimebundle_(self, include=None, exclude=None):
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This only works in Jupyter Lab 3.x or above.\n\n
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"""
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46-
help_text_plotly = """If you see this text, the Plotly Jupyter Lab extension
47-
is not installed, please consult Plotly documentation for information on how to
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help_text_plotly = """If you see this text, the Plotly Jupyter Lab extension
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is not installed, please consult Plotly documentation for information on how to
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install.
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"""
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‎crystal_toolkit/apps/examples/bandstructure.py‎

Lines changed: 7 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -1,17 +1,14 @@
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# standard Dash imports
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import dash
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from dash import html
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from dash import dcc
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import os
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6-
# standard Crystal Toolkit import
7-
import crystal_toolkit.components as ctc
8-
from crystal_toolkit.settings import SETTINGS
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from crystal_toolkit.helpers.layouts import H1, H2, Container
3+
import dash
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# dos and bs data from local jsons
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from monty.serialization import loadfn
13-
import os
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8+
# standard Crystal Toolkit import
9+
import crystal_toolkit.components as ctc
10+
from crystal_toolkit.helpers.layouts import H1, Container
11+
from crystal_toolkit.settings import SETTINGS
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# create Dash app as normal, assets folder set for visual styles only
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app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
@@ -35,7 +32,7 @@
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# example layout to demonstrate capabilities of component
3734
my_layout = Container(
38-
[H1("Band Structure and Density of States Example"), bsdos_component.layout(),]
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[H1("Band Structure and Density of States Example"), bsdos_component.layout()]
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)
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# wrap your app.layout with crystal_toolkit_layout()

‎crystal_toolkit/apps/examples/basic_hello_world.py‎

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Original file line numberDiff line numberDiff line change
@@ -1,7 +1,5 @@
1-
# standard Dash imports
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import dash
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from dash import html
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from dash import dcc
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# standard Crystal Toolkit import
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import crystal_toolkit.components as ctc

‎crystal_toolkit/apps/examples/diffraction.py‎

Lines changed: 5 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,24 +1,17 @@
1-
# standard Dash imports
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import dash
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from dash import html
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from dash import dcc
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3+
# create our crystal structure using pymatgen
4+
from pymatgen.core.lattice import Lattice
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from pymatgen.core.structure import Structure
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# standard Crystal Toolkit import
78
import crystal_toolkit.components as ctc
8-
from crystal_toolkit.settings import SETTINGS
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from crystal_toolkit.helpers.layouts import H1, H3, Container
10-
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# import for this example
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from pymatgen.ext.matproj import MPRester
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from pymatgen.analysis.phase_diagram import PhaseDiagram
14-
from pymatgen.analysis.diffraction.xrd import XRDCalculator
10+
from crystal_toolkit.settings import SETTINGS
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# create Dash app as normal
1713
app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
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# create our crystal structure using pymatgen
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from pymatgen.core.structure import Structure
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from pymatgen.core.lattice import Lattice
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structure = Structure(Lattice.cubic(4.2), ["Na", "K"], [[0, 0, 0], [0.5, 0.5, 0.5]])
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‎crystal_toolkit/apps/examples/diffraction_dynamic.py‎

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@@ -1,4 +1,3 @@
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# standard Dash imports
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import dash
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from dash.dependencies import Input, Output
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‎crystal_toolkit/apps/examples/diffraction_empty.py‎

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@@ -1,34 +1,24 @@
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# standard Dash imports
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import dash
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from dash import html
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from dash import dcc
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3+
# create our crystal structure using pymatgen
4+
from pymatgen.core.lattice import Lattice
5+
from pymatgen.core.structure import Structure
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# standard Crystal Toolkit import
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import crystal_toolkit.components as ctc
9+
from crystal_toolkit.helpers.layouts import H1, Container
810
from crystal_toolkit.settings import SETTINGS
9-
from crystal_toolkit.helpers.layouts import H1, H2, Container
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# import for this example
12-
from pymatgen.core.structure import Structure
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from pymatgen.core.lattice import Lattice
14-
from pymatgen.ext.matproj import MPRester
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from pymatgen.analysis.phase_diagram import PhaseDiagram
16-
from pymatgen.analysis.diffraction.xrd import XRDCalculator
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1812
# create Dash app as normal
1913
app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
2014

21-
# create our crystal structure using pymatgen
22-
from pymatgen.core.structure import Structure
23-
from pymatgen.core.lattice import Lattice
24-
2515
structure = Structure(Lattice.cubic(4.2), ["Na", "K"], [[0, 0, 0], [0.5, 0.5, 0.5]])
2616

2717
xrd_component = ctc.XRayDiffractionComponent()
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2919
# example layout to demonstrate capabilities of component
3020
my_layout = Container(
31-
[H1("XRDComponent Example (Empty, No Structure Defined)"), xrd_component.layout(),]
21+
[H1("XRDComponent Example (Empty, No Structure Defined)"), xrd_component.layout()]
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)
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# as explained in "preamble" section in documentation

‎crystal_toolkit/apps/examples/kwarg_inputs.py‎

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@@ -1,8 +1,7 @@
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import random
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33
import dash
4-
from dash import html, dcc, Input, Output
5-
4+
from dash import Input, Output, dcc, html
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from dash.exceptions import PreventUpdate
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import crystal_toolkit.components as ctc

‎crystal_toolkit/apps/examples/phase_diagram.py‎

Lines changed: 2 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1,11 +1,7 @@
1-
# standard Dash imports
21
import dash
3-
from dash import dcc
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from dash import html
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6-
# import for this example
7-
from pymatgen.ext.matproj import MPRester
2+
from dash import dcc, html
83
from pymatgen.analysis.phase_diagram import PhaseDiagram
4+
from pymatgen.ext.matproj import MPRester
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106
# standard Crystal Toolkit import
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import crystal_toolkit.components as ctc

‎crystal_toolkit/apps/examples/pourbaix.py‎

Lines changed: 1 addition & 5 deletions
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@@ -1,9 +1,5 @@
1-
# standard Dash imports
21
import dash
3-
from dash import dcc
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from dash import html
5-
6-
# import for this example
73
from pymatgen.ext.matproj import MPRester
84

95
# standard Crystal Toolkit import
@@ -30,7 +26,7 @@
3026
html.H1("PourbaixDiagramComponent Example"),
3127
html.Button("Get Pourbaix Diagram", id="get-pourbaix"),
3228
pourbaix_component.layout(),
33-
html.Div(id="pourbaix-output")
29+
html.Div(id="pourbaix-output"),
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]
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)
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‎crystal_toolkit/apps/examples/structure.py‎

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# standard Dash imports
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import dash
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from dash import html
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# import for this example
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from pymatgen.core.lattice import Lattice
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from pymatgen.core.structure import Structure
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