[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -11,7 +11,7 @@ exclude: ^(docs/.+|.*lock.*|jupyterlab-extension/.+|.*\.(svg|js|css))|_version.p
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.5.0
+    rev: v0.12.2
     hooks:
       - id: ruff
         args: [--fix, --ignore, D]
@@ -23,7 +23,7 @@ repos:
   #     - id: mypy
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v5.0.0
     hooks:
       - id: check-case-conflict
       - id: check-symlinks
@@ -33,14 +33,14 @@ repos:
       - id: trailing-whitespace
 
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.3.0
+    rev: v2.4.1
     hooks:
       - id: codespell
         stages: [pre-commit, commit-msg]
         args: [--ignore-words-list, "nd,te,ois,dscribe", --check-filenames]
 
   - repo: https://github.com/kynan/nbstripout
-    rev: 0.7.1
+    rev: 0.8.1
     hooks:
       - id: nbstripout
         args: [--drop-empty-cells, --keep-output]

crystal_toolkit/apps/examples/mpcontribs/catalysis.py

@@ -436,15 +436,15 @@ def get_search_layout(self, payload=None):
             "Surface Formula": unicodeify(contribution["formula"]),
             "Surface Material ID": dcc.Link(
                 contribution["data"]["mpid"],
-                href=f'/materials/{contribution["data"]["mpid"]}',
+                href=f"/materials/{contribution['data']['mpid']}",
             ),
             "Adsorbate SMILES": adsorbate_smiles,
             "Adsorbate IUPAC Formula": contribution["data"]["adsorbateIUPACFormula"],
             "Adsorption Energy": contribution["data"]["adsorptionEnergy"]["value"],
             "Miller Index": unicodeify_spacegroup(
-                f'({int(contribution["data"]["h"]["value"])} '
-                f'{int(contribution["data"]["k"]["value"])} '
-                f'{int(contribution["data"]["l"]["value"])})'
+                f"({int(contribution['data']['h']['value'])} "
+                f"{int(contribution['data']['k']['value'])} "
+                f"{int(contribution['data']['l']['value'])})"
             ),
             "Surface Shift": contribution["data"]["surfaceShift"]["value"],
         }

crystal_toolkit/components/diffraction.py

@@ -207,7 +207,7 @@ def _sub_layouts(self) -> dict[str, Component]:
             help_str="This defines the wavelength of the incident X-ray radiation.",
             options=[
                 {
-                    "label": f'{name.replace("a", "α").replace("b", "β")} ({wavelength:.3f} Å)',  # noqa: RUF001
+                    "label": f"{name.replace('a', 'α').replace('b', 'β')} ({wavelength:.3f} Å)",  # noqa: RUF001
                     "value": name,
                 }
                 for name, wavelength in WAVELENGTHS.items()

crystal_toolkit/components/diffraction_tem.py

@@ -294,7 +294,7 @@ def get_plot_2d(
                 pattern, thickness=thickness, zone_axis_lattice=beam_direction
             )
 
-        print(f"Generated pattern in {time()-t0:.3f} seconds")
+        print(f"Generated pattern in {time() - t0:.3f} seconds")
 
         # generate plotly Figure
         return self.pointlist_to_spots(pattern, beam_direction, gamma)

crystal_toolkit/components/submit_snl.py

@@ -115,8 +115,8 @@ def generate_description(structure, comments, panel_open, url):
             description = dcc.Markdown(
                 f"""
 > **Structure to upload:** {structure.composition.reduced_formula} ({len(structure)} sites)
-> **Name:** {contents['first_name']} {contents['last_name']}
-> **Email:** {contents['email']}
+> **Name:** {contents["first_name"]} {contents["last_name"]}
+> **Email:** {contents["email"]}
 > **Comment:** {comments}
 
 This information is stored so that we can give credit to you on the Materials

crystal_toolkit/core/legend.py

@@ -279,8 +279,7 @@ def get_color(self, sp: Species | Element, site: Site | None = None) -> str:
         elif self.color_scheme in self.site_prop_types.get("scalar", []):
             if not site:
                 raise ValueError(
-                    "Requires a site for context to get the "
-                    "appropriate site property."
+                    "Requires a site for context to get the appropriate site property."
                 )
 
             prop = site.properties[self.color_scheme]
@@ -301,8 +300,7 @@ def get_color(self, sp: Species | Element, site: Site | None = None) -> str:
         elif self.color_scheme in self.site_prop_types.get("categorical", []):
             if not site:
                 raise ValueError(
-                    "Requires a site for context to get the "
-                    "appropriate site property."
+                    "Requires a site for context to get the appropriate site property."
                 )
 
             prop = site.properties[self.color_scheme]

tests/test_utils.py

@@ -10,7 +10,7 @@
 from crystal_toolkit.helpers.utils import hook_up_fig_with_struct_viewer
 
 
-@pytest.fixture()
+@pytest.fixture
 def sample_df() -> pd.DataFrame:
     """Create sample data for testing."""
     # Create a simple structure
@@ -33,7 +33,7 @@ def sample_df() -> pd.DataFrame:
     ).set_index("material_id", drop=False)
 
 
-@pytest.fixture()
+@pytest.fixture
 def fig(sample_df: pd.DataFrame) -> go.Figure:
     # Create a simple scatter plot
     return px.scatter(