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

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

src/dxtb/_src/io/output/info.py

@@ -24,8 +24,9 @@
 import platform
 
 import torch
-from dxtb._src.typing import Any
+
 from dxtb.__version__ import __tversion__
+from dxtb._src.typing import Any
 
 __all__ = [
     "get_mkl_num_threads",

src/dxtb/_src/loader/lazy/lazy_var.py

@@ -49,7 +49,7 @@
 
 import importlib
 
-from dxtb._src.typing import Any, Callable, Sequence, Mapping
+from dxtb._src.typing import Any, Callable, Mapping, Sequence
 
 __all__ = ["attach_var", "attach_vars"]
 

test/test_integrals/test_types.py

@@ -23,8 +23,8 @@
 import pytest
 import torch
 
-from dxtb.integrals import types as inttypes
 from dxtb import GFN1_XTB, GFN2_XTB, IndexHelper
+from dxtb.integrals import types as inttypes
 
 numbers = torch.tensor([14, 1, 1, 1, 1])
 

test/test_integrals/test_wrappers.py

@@ -23,8 +23,8 @@
 import pytest
 import torch
 
-from dxtb.integrals import wrappers
 from dxtb import GFN1_XTB, GFN2_XTB, Param
+from dxtb.integrals import wrappers
 
 numbers = torch.tensor([14, 1, 1, 1, 1])
 positions = torch.tensor(

test/test_io/test_outputs.py

@@ -19,17 +19,17 @@
 """
 from __future__ import annotations
 
-from unittest.mock import patch, MagicMock
+from unittest.mock import MagicMock, patch
 
 import pytest
 
 from dxtb import __version__
 from dxtb._src.io.output import (
+    get_mkl_num_threads,
+    get_omp_num_threads,
     get_python_version,
     get_pytorch_version_short,
     get_short_version,
-    get_mkl_num_threads,
-    get_omp_num_threads,
     get_system_info,
 )
 

test/test_loader/test_lazy/test_attach_module.py

@@ -20,8 +20,10 @@
 
 from __future__ import annotations
 
-import pytest
 from unittest.mock import patch
+
+import pytest
+
 from dxtb._src.loader.lazy import attach_module
 
 

test/test_loader/test_lazy/test_attach_var.py

@@ -20,12 +20,11 @@
 
 from __future__ import annotations
 
-import pytest
-from unittest.mock import patch
-from dxtb._src.loader.lazy import attach_var, attach_vars
+from unittest.mock import MagicMock, patch
 
 import pytest
-from unittest.mock import patch, MagicMock
+
+from dxtb._src.loader.lazy import attach_var, attach_vars
 
 
 def test_attach_var_imports_variables():

test/test_loader/test_lazy/test_param.py

@@ -20,11 +20,12 @@
 
 from __future__ import annotations
 
-from dxtb._src.loader.lazy import LazyLoaderParam
-import pytest
-import pytest
 from pathlib import Path
 
+import pytest
+
+from dxtb._src.loader.lazy import LazyLoaderParam
+
 
 def test_lazy_loader_param_initialization() -> None:
     filepath = "test.toml"

test/test_scf/test_general.py

@@ -46,8 +46,8 @@ def test_properties() -> None:
 
 
 def test_fail() -> None:
-    from dxtb.calculators import EnergyCalculator
     from dxtb import GFN1_XTB
+    from dxtb.calculators import EnergyCalculator
 
     numbers = torch.tensor([1])
     positions = torch.tensor([[0.0, 0.0, 0.0]])

test/test_singlepoint/test_general.py

@@ -24,7 +24,6 @@
 
 import pytest
 import torch
-
 from tad_mctc.io import read
 
 from dxtb import GFN1_XTB as par

test/test_singlepoint/test_grad.py

@@ -27,6 +27,7 @@
 import pytest
 import torch
 from tad_mctc.io import read
+
 from dxtb import GFN1_XTB as par
 from dxtb import Calculator
 from dxtb._src.constants import labels

test/test_utils/test_timer.py

@@ -20,10 +20,11 @@
 
 from __future__ import annotations
 
+from unittest.mock import patch
+
 import pytest
 
-from dxtb._src.timing.timer import TimerError, _Timers, _sync
-from unittest.mock import patch
+from dxtb._src.timing.timer import TimerError, _sync, _Timers
 
 
 def test_fail() -> None: