[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

build/lib/crystal_toolkit/__init__.py

@@ -43,8 +43,8 @@ def _repr_mimebundle_(self, include=None, exclude=None):
 This only works in Jupyter Lab 3.x or above.\n\n
 """
 
-    help_text_plotly = """If you see this text, the Plotly Jupyter Lab extension 
-is not installed, please consult Plotly documentation for information on how to 
+    help_text_plotly = """If you see this text, the Plotly Jupyter Lab extension
+is not installed, please consult Plotly documentation for information on how to
 install.
 """
 

build/lib/crystal_toolkit/apps/assets/doi_cache.json

@@ -1 +1 @@
-{"10.26434/chemrxiv.11294480.v1": "D. Waroquiers, J. George, M. Horton, S. Schenk, K. Persson, G.-M. Rignanese, X. Gonze, and G. Hautier, \u201cChemEnv\u202f: A Fast and Robust Coordination Environment Identification Tool,\u201d Dec. 2019.\n", "10.3389/fmats.2017.00034": "N. E. R. Zimmermann, M. K. Horton, A. Jain, and M. Haranczyk, \u201cAssessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization,\u201d Frontiers in Materials, vol. 4, Nov. 2017.\n"}
+{"10.26434/chemrxiv.11294480.v1": "D. Waroquiers, J. George, M. Horton, S. Schenk, K. Persson, G.-M. Rignanese, X. Gonze, and G. Hautier, \u201cChemEnv\u202f: A Fast and Robust Coordination Environment Identification Tool,\u201d Dec. 2019.\n", "10.3389/fmats.2017.00034": "N. E. R. Zimmermann, M. K. Horton, A. Jain, and M. Haranczyk, \u201cAssessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization,\u201d Frontiers in Materials, vol. 4, Nov. 2017.\n"}

build/lib/crystal_toolkit/apps/assets/task_ids_on_load.json

@@ -1,12 +1,10 @@
 # standard Dash imports
 import dash
-import dash_html_components as html
-import dash_core_components as dcc
 
 # 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
+from crystal_toolkit.helpers.layouts import Container, H1
 
 # dos and bs data from local jsons
 from monty.serialization import loadfn
@@ -35,7 +33,10 @@
 
 # example layout to demonstrate capabilities of component
 my_layout = Container(
-    [H1("Band Structure and Density of States Example"), bsdos_component.layout(),]
+    [
+        H1("Band Structure and Density of States Example"),
+        bsdos_component.layout(),
+    ]
 )
 
 # wrap your app.layout with crystal_toolkit_layout()

build/lib/crystal_toolkit/apps/examples/GaN_bs.json

@@ -1,7 +1,6 @@
 # as explained in "preamble" section in documentation
 import dash
 import dash_html_components as html
-import dash_core_components as dcc
 import crystal_toolkit.components as ctc
 
 app = dash.Dash()

build/lib/crystal_toolkit/apps/examples/GaN_dos.json

@@ -1,11 +1,10 @@
 # as above
 import dash
 import dash_html_components as html
-import dash_core_components as dcc
 import crystal_toolkit.components as ctc
 
 # standard Dash imports for callbacks (interactivity)
-from dash.dependencies import Input, Output, State
+from dash.dependencies import Input, Output
 from dash.exceptions import PreventUpdate
 
 from pymatgen.core.structure import Structure

build/lib/crystal_toolkit/apps/examples/Si_bs.json

@@ -1,7 +1,6 @@
 # standard Dash imports
 import dash
 import dash_html_components as html
-import dash_core_components as dcc
 
 # standard Crystal Toolkit import
 import crystal_toolkit.components as ctc

build/lib/crystal_toolkit/apps/examples/Si_dos.json

@@ -1,17 +1,12 @@
 # standard Dash imports
 import dash
-import dash_html_components as html
-import dash_core_components as dcc
 
 # standard Crystal Toolkit import
 import crystal_toolkit.components as ctc
 from crystal_toolkit.settings import SETTINGS
 from crystal_toolkit.helpers.layouts import H1, H3, Container
 
 # 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)

build/lib/crystal_toolkit/apps/examples/bandstructure.py

@@ -1,13 +1,11 @@
 # standard Dash imports
 import dash
-import dash_html_components as html
-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
+from crystal_toolkit.helpers.layouts import Button, Container, H1
 
 # create Dash app as normal
 app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)

build/lib/crystal_toolkit/apps/examples/basic_hello_structure.py

@@ -1,19 +1,14 @@
 # standard Dash imports
 import dash
-import dash_html_components as html
-import dash_core_components as dcc
 
 # 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
+from crystal_toolkit.helpers.layouts import Container, H1
 
 # import for this example
 from pymatgen.core.structure import Structure
 from pymatgen.core.lattice import Lattice
-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)
@@ -28,7 +23,10 @@
 
 # example layout to demonstrate capabilities of component
 my_layout = Container(
-    [H1("XRDComponent Example (Empty, No Structure Defined)"), xrd_component.layout(),]
+    [
+        H1("XRDComponent Example (Empty, No Structure Defined)"),
+        xrd_component.layout(),
+    ]
 )
 
 # as explained in "preamble" section in documentation

build/lib/crystal_toolkit/apps/examples/basic_hello_structure_interactive.py

@@ -1,6 +1,5 @@
 # standard Dash imports
 import dash
-import dash_core_components as dcc
 import dash_html_components as html
 
 # import for this example

build/lib/crystal_toolkit/apps/examples/basic_hello_world.py

@@ -17,7 +17,7 @@ def test_hello_scientist(dash_duo):
     time.sleep(1)
     dash_duo.percy_snapshot("hello_scientist")
 
-    logs = dash_duo.get_logs()
+    dash_duo.get_logs()
     # assert bool(logs) is False, f"Browser console contains an error: {logs}"
 
 
@@ -28,7 +28,7 @@ def test_hello_structure(dash_duo):
     time.sleep(1)
     dash_duo.percy_snapshot("hello_structure")
 
-    logs = dash_duo.get_logs()
+    dash_duo.get_logs()
     # assert bool(logs) is False, f"Browser console contains an error: {logs}"
 
 
@@ -44,5 +44,5 @@ def test_hello_structure_interactive(dash_duo):
     time.sleep(1)
     dash_duo.percy_snapshot("hello_structure_interactive_on_click")
 
-    logs = dash_duo.get_logs()
+    dash_duo.get_logs()
     # assert bool(logs) is False, f"Browser console contains an error: {logs}"

build/lib/crystal_toolkit/apps/examples/diffraction.py

@@ -1,9 +1,7 @@
 # standard Dash imports
 import dash
 import dash_html_components as html
-import dash_core_components as dcc
-from dash.dependencies import Input, Output, State
-from dash.exceptions import PreventUpdate
+from dash.dependencies import Input, Output
 
 # standard Crystal Toolkit import
 import crystal_toolkit.components as ctc

build/lib/crystal_toolkit/apps/examples/diffraction_dynamic.py

@@ -2,8 +2,7 @@
 import dash
 import dash_core_components as dcc
 import dash_html_components as html
-from dash.dependencies import Input, Output, State
-from dash.exceptions import PreventUpdate
+from dash.dependencies import Input, Output
 from dash_mp_components import JsonView
 
 # import for this example
@@ -59,7 +58,8 @@
 
 
 @app.callback(
-    Output("structure_out", "data"), [Input(transformation_component.id(), "data")],
+    Output("structure_out", "data"),
+    [Input(transformation_component.id(), "data")],
 )
 def update_structure(struct):
     return struct

build/lib/crystal_toolkit/apps/examples/diffraction_empty.py

@@ -1,6 +1,5 @@
 import logging
 import os
-from ast import literal_eval
 from random import choice
 from time import time
 from typing import Optional
@@ -19,7 +18,7 @@
 import crystal_toolkit.components as ctc
 from crystal_toolkit import __file__ as module_path
 from crystal_toolkit.core.mpcomponent import MPComponent
-from crystal_toolkit.helpers.layouts import *
+from crystal_toolkit.helpers.layouts import Box, Column, Columns, Container, Footer, H3, Loading, MessageBody, MessageContainer, MessageHeader, Reveal, Section, dcc, html, warnings
 from crystal_toolkit.settings import SETTINGS
 
 # choose a default structure on load

build/lib/crystal_toolkit/apps/examples/structure.py

@@ -2,7 +2,6 @@
 
 import numpy as np
 import plotly.graph_objs as go
-import plotly.subplots as tls
 from dash.dependencies import Input, Output
 from dash.exceptions import PreventUpdate
 
@@ -15,13 +14,13 @@
 )
 from pymatgen.electronic_structure.core import Spin
 from pymatgen.electronic_structure.dos import CompleteDos
-from pymatgen.electronic_structure.plotter import BSPlotter, fold_point
+from pymatgen.electronic_structure.plotter import BSPlotter
 from pymatgen.symmetry.bandstructure import HighSymmKpath
 
 from crystal_toolkit.core.scene import Scene, Lines, Spheres, Convex, Cylinders
 from crystal_toolkit.core.mpcomponent import MPComponent
 from crystal_toolkit.core.panelcomponent import PanelComponent
-from crystal_toolkit.helpers.layouts import *
+from crystal_toolkit.helpers.layouts import Column, Columns, Label, Loading, MessageBody, MessageContainer, bandstructure_symm_line, bs, bsml, dcc, density_of_states, dos, dos_select, elements, get_bandstructure_traces, get_data_list, get_dos_traces, html, path_convention
 
 # Author: Jason Munro
 # Contact: [email protected]
@@ -62,7 +61,13 @@ def _sub_layouts(self):
         fig = BandstructureAndDosComponent.get_figure(bs, dos)
         # Main plot
         graph = Loading(
-            [dcc.Graph(figure=fig, config={"displayModeBar": False}, responsive=True,)],
+            [
+                dcc.Graph(
+                    figure=fig,
+                    config={"displayModeBar": False},
+                    responsive=True,
+                )
+            ],
             id=self.id("bsdos-div"),
         )
 
@@ -85,7 +90,10 @@ def _sub_layouts(self):
                     options=[
                         {"label": "Latimer-Munro", "value": "lm"},
                         {"label": "Hinuma et al.", "value": "hin"},
-                        {"label": "Setyawan-Curtarolo", "value": "sc",},
+                        {
+                            "label": "Setyawan-Curtarolo",
+                            "value": "sc",
+                        },
                     ],
                 )
             ],
@@ -106,7 +114,10 @@ def _sub_layouts(self):
                     options=[
                         {"label": "Latimer-Munro", "value": "lm"},
                         {"label": "Hinuma et al.", "value": "hin"},
-                        {"label": "Setyawan-Curtarolo", "value": "sc",},
+                        {
+                            "label": "Setyawan-Curtarolo",
+                            "value": "sc",
+                        },
                     ],
                 )
             ],
@@ -498,8 +509,8 @@ def get_dos_traces(dos, dos_select, energy_window=(-6.0, 10.0)):
 
         dostraces = []
 
-        dos_max = np.abs((dos.energies - dos.efermi - energy_window[1])).argmin()
-        dos_min = np.abs((dos.energies - dos.efermi - energy_window[0])).argmin()
+        dos_max = np.abs(dos.energies - dos.efermi - energy_window[1]).argmin()
+        dos_min = np.abs(dos.energies - dos.efermi - energy_window[0]).argmin()
 
         # TODO: pymatgen should have a property here
         spin_polarized = len(dos.densities.keys()) == 2
@@ -541,7 +552,7 @@ def get_dos_traces(dos, dos_select, energy_window=(-6.0, 10.0)):
         dostraces.append(trace_tdos)
 
         ele_dos = dos.get_element_dos()
-        elements = [str(entry) for entry in ele_dos.keys()]
+        [str(entry) for entry in ele_dos.keys()]
 
         if dos_select == "ap":
             proj_data = ele_dos
@@ -683,7 +694,10 @@ def get_figure(
             ticks="inside",
             linewidth=2,
             tickwidth=2,
-            range=[-rmax * 1.1 * int(len(bs_data["energy"].keys()) == 2), rmax * 1.1,],
+            range=[
+                -rmax * 1.1 * int(len(bs_data["energy"].keys()) == 2),
+                rmax * 1.1,
+            ],
             linecolor="rgb(71,71,71)",
             gridcolor="white",
             zerolinecolor="white",
@@ -868,7 +882,10 @@ def update_select(elements, mpid):
             ],
         )
         def bs_dos_data(
-            data, path_convention, dos_select, label_select,
+            data,
+            path_convention,
+            dos_select,
+            label_select,
         ):
 
             # Obtain bands to plot over and generate traces for bs data: