[pre-commit.ci] pre-commit autoupdate (#198)

.pre-commit-config.yaml

@@ -41,14 +41,14 @@ repos:
         args: [--py37-plus, --keep-runtime-typing]
 
   - repo: https://github.com/pycqa/isort
-    rev: 5.13.2
+    rev: 6.0.0
     hooks:
       - id: isort
         name: isort (python)
         args: ["--profile", "black", "--line-length", "80", "--filter-files"]
 
   - repo: https://github.com/psf/black
-    rev: 24.10.0
+    rev: 25.1.0
     hooks:
       - id: black
         args: ["--line-length", "80"]

src/dxtb/_src/calculators/types/decorators.py

@@ -61,7 +61,7 @@
 
 
 def requires_positions_grad(
-    func: Callable[..., Tensor]
+    func: Callable[..., Tensor],
 ) -> Callable[..., Tensor]:
     @wraps(func)
     def wrapper(

test/test_components/test_cache.py

@@ -42,7 +42,7 @@
     ],
 )
 def test_fail_overwritten_cache(
-    comp_factory_par: tuple[Callable[[Tensor, Param], Classical], Param]
+    comp_factory_par: tuple[Callable[[Tensor, Param], Classical], Param],
 ) -> None:
     numbers = torch.tensor([3, 1], device=DEVICE)
     ihelp = IndexHelper.from_numbers(numbers, GFN1_XTB)

test/test_interaction/test_cache.py

@@ -43,7 +43,7 @@
     ],
 )
 def test_fail_overwritten_cache(
-    comp_factory_par: tuple[Callable[[Tensor, Param], Interaction], Param]
+    comp_factory_par: tuple[Callable[[Tensor, Param], Interaction], Param],
 ) -> None:
     numbers = torch.tensor([3, 1], device=DEVICE)
     positions = torch.tensor([[0.0, 0.0, 0.0], [1.0, 0.0, 0.0]], device=DEVICE)

test/test_overlap/test_cgto_ortho_data.py

@@ -14,7 +14,7 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-""" Reference data for CGTO orthogonalization test. """
+"""Reference data for CGTO orthogonalization test."""
 
 from __future__ import annotations