[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -48,7 +48,7 @@ repos:
         args: [--py37-plus, --keep-runtime-typing]
 
   - repo: https://github.com/pycqa/isort
-    rev: 9.0.2
+    rev: 10.0.0b1
     hooks:
       - id: isort
         name: isort (python)
@@ -61,6 +61,6 @@ repos:
         args: ["--line-length", "80"]
 
   - repo: https://github.com/woodruffw/zizmor-pre-commit
-    rev: v1.30.1
+    rev: v1.31.1
     hooks:
       - id: zizmor

examples/issues/206/missing-reset.py

@@ -27,9 +27,8 @@
 from tad_mctc.convert import numpy_to_tensor, tensor_to_numpy
 from tad_mctc.units import AA2AU
 
-from dxtb import GFN1_XTB
+from dxtb import GFN1_XTB, kill_timer
 from dxtb import Calculator as DxtbCalculator
-from dxtb import kill_timer
 
 try:
     from ase import Atoms

examples/issues/206/run.py

@@ -27,9 +27,8 @@
 from tad_mctc.convert import numpy_to_tensor, tensor_to_numpy
 from tad_mctc.units import AA2AU
 
-from dxtb import GFN1_XTB
+from dxtb import GFN1_XTB, kill_timer
 from dxtb import Calculator as DxtbCalculator
-from dxtb import kill_timer
 
 try:
     from ase import Atoms

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

@@ -27,9 +27,8 @@
 from tad_mctc.convert import any_to_tensor
 from tad_mctc.math import einsum
 
-from dxtb import OutputHandler
+from dxtb import OutputHandler, labels
 from dxtb import integrals as ints
-from dxtb import labels
 from dxtb._src import ncoord, scf
 from dxtb._src.components.interactions.container import Charges, Potential
 from dxtb._src.components.interactions.field import efield as efield

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

@@ -31,9 +31,8 @@ class and implement the :meth:`calculate` method and the corresponding methods
 import torch
 from tad_mctc.exceptions import DeviceError, DtypeError
 
-from dxtb import IndexHelper, OutputHandler
+from dxtb import IndexHelper, OutputHandler, labels
 from dxtb import integrals as ints
-from dxtb import labels
 from dxtb._src.calculators.properties.vibration import (
     IRResult,
     RamanResult,

test/test_integrals/test_general.py

@@ -23,9 +23,8 @@
 import pytest
 import torch
 
-from dxtb import GFN1_XTB, IndexHelper
+from dxtb import GFN1_XTB, IndexHelper, labels
 from dxtb import integrals as ints
-from dxtb import labels
 from dxtb._src.constants.labels import INTDRIVER_LIBCINT, INTDRIVER_PYTORCH
 from dxtb._src.exlibs.available import has_libcint
 from dxtb._src.integral.driver import libcint, pytorch

test/test_integrals/test_libcint.py

@@ -24,9 +24,8 @@
 import torch
 from tad_mctc.batch import pack
 
-from dxtb import GFN1_XTB, IndexHelper
+from dxtb import GFN1_XTB, IndexHelper, labels
 from dxtb import integrals as ints
-from dxtb import labels
 from dxtb._src.exlibs.available import has_libcint
 from dxtb._src.integral.driver.libcint import IntDriverLibcint
 from dxtb._src.integral.driver.manager import DriverManager