From 671983b4aa165c532d1be8cedccb435426bbd40d Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 19 Oct 2026 19:19:11 +0000
Subject: [PATCH 1/2] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/pycqa/isort: 9.0.2 → 10.0.0b1](https://github.com/pycqa/isort/compare/9.0.2...10.0.0b1)
- [github.com/woodruffw/zizmor-pre-commit: v1.30.1 → v1.31.1](https://github.com/woodruffw/zizmor-pre-commit/compare/v1.30.1...v1.31.1)
---
 .pre-commit-config.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index cdc54dfc..acafe0a1 100644
--- a/.pre-commit-config.yaml
+++ b/.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

From f6d19fdca4026200452d5e40dab4c7bc919315ce Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 19 Oct 2026 19:19:36 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 examples/issues/206/missing-reset.py          | 3 +--
 examples/issues/206/run.py                    | 3 +--
 src/dxtb/_src/calculators/types/analytical.py | 3 +--
 src/dxtb/_src/calculators/types/base.py       | 3 +--
 test/test_integrals/test_general.py           | 3 +--
 test/test_integrals/test_libcint.py           | 3 +--
 6 files changed, 6 insertions(+), 12 deletions(-)

diff --git a/examples/issues/206/missing-reset.py b/examples/issues/206/missing-reset.py
index ac8c3fd8..5a8c5443 100755
--- a/examples/issues/206/missing-reset.py
+++ b/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
diff --git a/examples/issues/206/run.py b/examples/issues/206/run.py
index d98f134c..d1197094 100755
--- a/examples/issues/206/run.py
+++ b/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
diff --git a/src/dxtb/_src/calculators/types/analytical.py b/src/dxtb/_src/calculators/types/analytical.py
index de54e36f..9f137d49 100644
--- a/src/dxtb/_src/calculators/types/analytical.py
+++ b/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
diff --git a/src/dxtb/_src/calculators/types/base.py b/src/dxtb/_src/calculators/types/base.py
index 1292e67b..b9148af3 100644
--- a/src/dxtb/_src/calculators/types/base.py
+++ b/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,
diff --git a/test/test_integrals/test_general.py b/test/test_integrals/test_general.py
index 25981d19..31a30e07 100644
--- a/test/test_integrals/test_general.py
+++ b/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
diff --git a/test/test_integrals/test_libcint.py b/test/test_integrals/test_libcint.py
index a717afc9..4b50533b 100644
--- a/test/test_integrals/test_libcint.py
+++ b/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