clean up

Author: janosh

crystal_toolkit/_version.py

@@ -1 +1,3 @@
-__version__ = "2023.02.01"
+from __future__ import annotations
+
+__version__ = "2023.02.01"

crystal_toolkit/apps/main.py

@@ -425,7 +425,7 @@
 ################################################################################
 
 
-@app.callback(Output(search_component.id("input"), "value"), [Input("url", "href")])
+@app.callback(Output(search_component.id("input"), "value"), Input("url", "href"))
 def update_search_term_on_page_load(href: str) -> str:
     """If an mpid is provided in the url, load that mpid. Otherwise load a random mpid from the
     DEFAULT_MPIDS global variable.

crystal_toolkit/components/bandstructure.py

@@ -774,7 +774,7 @@ def _get_data_list_dict(bs, dos):
 
     def generate_callbacks(self, app, cache):
         @app.callback(
-            Output(self.id("bsdos-div"), "children"), [Input(self.id("traces"), "data")]
+            Output(self.id("bsdos-div"), "children"), Input(self.id("traces"), "data")
         )
         def update_graph(traces):
             if traces == "error":

crystal_toolkit/components/diffraction.py

@@ -515,13 +515,12 @@ def update_message(structure):
                 )
 
         # @app.callback(
-        #     Output(self.id("static-image"), "src"),
-        #     [Input(self.id("xrd-plot"), "figure")]
+        #     Output(self.id("static-image"), "src"), Input(self.id("xrd-plot"), "figure")
         # )
         # def update_static_image(data):
-        #
+
         #     scope = PlotlyScope()
         #     output = scope.transform(data, format="png", width=600, height=400, scale=4)
-        #     image = b64encode(output).decode('ascii')
-        #
+        #     image = b64encode(output).decode("ascii")
+
         #     return f"data:image/png;base64,{image}"

crystal_toolkit/components/phase_diagram.py

@@ -579,7 +579,7 @@ def update_graph(figure):
                 ]
                 return plot
 
-        @app.callback(Output(self.id("figure"), "data"), [Input(self.id(), "data")])
+        @app.callback(Output(self.id("figure"), "data"), Input(self.id(), "data"))
         def make_figure(pd):
             if pd is None:
                 raise PreventUpdate

crystal_toolkit/components/structure.py

@@ -61,9 +61,8 @@ class StructureMoleculeComponent(MPComponent):
 
     default_scene_settings = {
         "extractAxis": True,
-        # For visual diff testing, we change the renderer
-        # to SVG since this WebGL support is more difficult
-        # in headless browsers / CI.
+        # For visual diff testing, we change the renderer to SVG since this WebGL
+        # support is more difficult in headless browsers / CI.
         "renderer": "svg" if SETTINGS.TEST_MODE else "webgl",
         "secondaryObjectView": False,
     }
@@ -235,9 +234,7 @@ def __init__(
         self._initial_data["scene"] = scene
 
         # hide axes inset for molecules
-        if isinstance(struct_or_mol, Molecule) or isinstance(
-            struct_or_mol, MoleculeGraph
-        ):
+        if isinstance(struct_or_mol, (Molecule, MoleculeGraph)):
             self.scene_kwargs = {"axisView": "HIDDEN"}
         else:
             self.scene_kwargs = {}
@@ -268,11 +265,9 @@ def generate_callbacks(self, app, cache):
             }
             """,
             Output(self.id("graph_generation_options"), "data"),
-            [
-                Input(self.id("bonding_algorithm"), "value"),
-                Input(self.id("bonding_algorithm_custom_cutoffs"), "data"),
-                Input(self.id("unit-cell-choice"), "value"),
-            ],
+            Input(self.id("bonding_algorithm"), "value"),
+            Input(self.id("bonding_algorithm_custom_cutoffs"), "data"),
+            Input(self.id("unit-cell-choice"), "value"),
         )
 
         app.clientside_callback(
@@ -286,8 +281,8 @@ def generate_callbacks(self, app, cache):
             }
             """,
             Output(self.id("scene"), "toggleVisibility"),
-            [Input(self.id("hide-show"), "value")],
-            [State(self.id("hide-show"), "options")],
+            Input(self.id("hide-show"), "value"),
+            State(self.id("hide-show"), "options"),
         )
 
         app.clientside_callback(
@@ -307,12 +302,10 @@ def generate_callbacks(self, app, cache):
             }
             """,
             Output(self.id("display_options"), "data"),
-            [
-                Input(self.id("color-scheme"), "value"),
-                Input(self.id("radius_strategy"), "value"),
-                Input(self.id("draw_options"), "value"),
-            ],
-            [State(self.id("display_options"), "data")],
+            Input(self.id("color-scheme"), "value"),
+            Input(self.id("radius_strategy"), "value"),
+            Input(self.id("draw_options"), "value"),
+            State(self.id("display_options"), "data"),
         )
 
         @app.callback(
@@ -411,20 +404,16 @@ def update_color_options(legend_data):
         # app.clientside_callback(
         #     """
         #     function (legendData) {
-        #
-        #         var colorOptions = [
+        #         const colorOptions = [
         #             {label: "Jmol", value: "Jmol"},
         #             {label: "VESTA", value: "VESTA"},
         #             {label: "Accessible", value: "accessible"},
         #         ]
-        #
-        #
-        #
         #         return colorOptions
         #     }
         #     """,
         #     Output(self.id("color-scheme"), "options"),
-        #     [Input(self.id("legend_data"), "data")]
+        #     Input(self.id("legend_data"), "data"),
         # )
 
         @app.callback(
@@ -945,7 +934,7 @@ def _preprocess_input_to_graph(
         # we assume most uses of this class will give a structure as an input argument,
         # meaning we have to calculate the graph for bonding information, however if
         # the graph is already known and supplied, we will use that
-        if isinstance(input, StructureGraph) or isinstance(input, MoleculeGraph):
+        if isinstance(input, (StructureGraph, MoleculeGraph)):
             graph = input
         else:
             if (
@@ -1001,7 +990,7 @@ def _get_struct_or_mol(
             return graph.structure
         elif isinstance(graph, MoleculeGraph):
             return graph.molecule
-        elif isinstance(graph, Structure) or isinstance(graph, Molecule):
+        elif isinstance(graph, (Structure, Molecule)):
             return graph
         else:
             raise ValueError

crystal_toolkit/core/legend.py

@@ -366,7 +366,7 @@ def analyze_site_props(site_collection: SiteCollection) -> dict[str, list[str]]:
         # (implicitly assumes all site props for a given key are same type)
         site_prop_names = defaultdict(list)
         for name, props in site_collection.site_properties.items():
-            if isinstance(props[0], float) or isinstance(props[0], int):
+            if isinstance(props[0], (int, float)):
                 site_prop_names["scalar"].append(name)
             elif isinstance(props[0], list) and len(props[0]) == 3:
                 if isinstance(props[0][0], list) and len(props[0][0]) == 3:

crystal_toolkit/helpers/asymptote_renderer.py

@@ -631,8 +631,6 @@ def write_asy_file(renderable_object, file_name, **kwargs):
         renderable_object: Object to be rendered
         file_name: name of file
     """
-    if isinstance(renderable_object, Structure) or isinstance(
-        renderable_object, StructureGraph
-    ):
+    if isinstance(renderable_object, (Structure, StructureGraph)):
         kwargs["explicitly_calculate_polyhedra_hull"] = True
     write_ctk_scene_to_file(renderable_object.get_scene(**kwargs), file_name)