From 75f38572e568b17efe53dff232209984244a84f3 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 16 Mar 2026 18:44:24 +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/asottile/setup-cfg-fmt: v3.1.0 → v3.2.0](https://github.com/asottile/setup-cfg-fmt/compare/v3.1.0...v3.2.0)
- [github.com/asottile/pyupgrade: v3.21.0 → v3.21.2](https://github.com/asottile/pyupgrade/compare/v3.21.0...v3.21.2)
- [github.com/pycqa/isort: 7.0.0 → 8.0.1](https://github.com/pycqa/isort/compare/7.0.0...8.0.1)
- [github.com/psf/black-pre-commit-mirror: 25.9.0 → 26.3.1](https://github.com/psf/black-pre-commit-mirror/compare/25.9.0...26.3.1)
- [github.com/woodruffw/zizmor-pre-commit: v1.15.2 → v1.23.1](https://github.com/woodruffw/zizmor-pre-commit/compare/v1.15.2...v1.23.1)
---
 .pre-commit-config.yaml | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index c36af7d0..4325e903 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -29,7 +29,7 @@ repos:
         language_version: python3
 
   - repo: https://github.com/asottile/setup-cfg-fmt
-    rev: v3.1.0
+    rev: v3.2.0
     hooks:
       - id: setup-cfg-fmt
         args:
@@ -42,25 +42,25 @@ repos:
           ]
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v3.21.0
+    rev: v3.21.2
     hooks:
       - id: pyupgrade
         args: [--py37-plus, --keep-runtime-typing]
 
   - repo: https://github.com/pycqa/isort
-    rev: 7.0.0
+    rev: 8.0.1
     hooks:
       - id: isort
         name: isort (python)
         args: ["--profile", "black", "--line-length", "80", "--filter-files"]
 
   - repo: https://github.com/psf/black-pre-commit-mirror
-    rev: 25.9.0
+    rev: 26.3.1
     hooks:
       - id: black
         args: ["--line-length", "80"]
 
   - repo: https://github.com/woodruffw/zizmor-pre-commit
-    rev: v1.15.2
+    rev: v1.23.1
     hooks:
       - id: zizmor

From 53122ee43755d568f1a728abb6468924857ef1ce Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 16 Mar 2026 18:46:35 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 examples/batch-1.py                                       | 1 +
 examples/batch-2.py                                       | 1 +
 examples/forces.py                                        | 1 +
 examples/integrals.py                                     | 1 +
 examples/issues/123/run.py                                | 1 +
 examples/issues/179/run.py                                | 1 +
 examples/issues/183/cleaned.py                            | 1 +
 examples/issues/187/run.py                                | 1 +
 examples/issues/194/run.py                                | 1 +
 examples/issues/206/missing-reset.py                      | 1 +
 examples/issues/206/run.py                                | 1 +
 examples/issues/223/run.py                                | 1 +
 examples/limitation_xitorch.py                            | 1 +
 examples/profiling/batch-vs-seq-nicotine.py               | 1 +
 examples/profiling/move-device.py                         | 1 +
 examples/readme.py                                        | 1 +
 src/dxtb/__init__.py                                      | 2 +-
 src/dxtb/_src/calculators/base.py                         | 1 +
 src/dxtb/_src/calculators/config/__init__.py              | 1 +
 src/dxtb/_src/calculators/gfn1.py                         | 1 +
 src/dxtb/_src/calculators/gfn2.py                         | 1 +
 src/dxtb/_src/calculators/properties/__init__.py          | 1 +
 src/dxtb/_src/calculators/types/__init__.py               | 1 +
 src/dxtb/_src/calculators/types/abc.py                    | 1 +
 src/dxtb/_src/calculators/types/base.py                   | 1 +
 src/dxtb/_src/components/classicals/dispersion/d3.py      | 1 +
 src/dxtb/_src/components/classicals/halogen/factory.py    | 1 +
 src/dxtb/_src/components/interactions/base.py             | 1 +
 src/dxtb/_src/exlibs/__init__.py                          | 1 +
 src/dxtb/_src/exlibs/pyscf/mol/__init__.py                | 1 +
 src/dxtb/_src/exlibs/pyscf/mol/base.py                    | 1 +
 src/dxtb/_src/exlibs/xitorch/_impls/linalg/symeig.py      | 2 +-
 src/dxtb/_src/exlibs/xitorch/_impls/optimize/minimizer.py | 1 +
 src/dxtb/_src/integral/driver/__init__.py                 | 1 +
 src/dxtb/_src/integral/driver/manager.py                  | 1 +
 src/dxtb/_src/integral/factory.py                         | 1 +
 src/dxtb/_src/integral/types/__init__.py                  | 1 +
 src/dxtb/_src/loader/__init__.py                          | 1 +
 src/dxtb/_src/loader/lazy/__init__.py                     | 1 +
 src/dxtb/_src/param/base.py                               | 1 +
 src/dxtb/_src/param/gfn1/__init__.py                      | 1 +
 src/dxtb/_src/param/gfn2/__init__.py                      | 1 +
 src/dxtb/_src/param/module/__init__.py                    | 1 +
 src/dxtb/_src/param/module/param.py                       | 1 +
 src/dxtb/_src/param/module/types.py                       | 1 +
 src/dxtb/_src/param/module/utils.py                       | 1 +
 src/dxtb/_src/scf/implicit/__init__.py                    | 1 +
 src/dxtb/_src/scf/result.py                               | 1 +
 src/dxtb/_src/scf/unrolling/__init__.py                   | 1 +
 src/dxtb/_src/typing/__init__.py                          | 1 +
 src/dxtb/_src/typing/builtin.py                           | 1 +
 src/dxtb/_src/typing/compat.py                            | 1 +
 src/dxtb/_src/typing/exceptions/__init__.py               | 1 +
 src/dxtb/_src/typing/exceptions/pytorch.py                | 1 +
 src/dxtb/_src/typing/project.py                           | 1 +
 src/dxtb/_src/typing/pytorch.py                           | 1 +
 src/dxtb/_src/utils/misc.py                               | 1 +
 src/dxtb/components/__init__.py                           | 1 +
 src/dxtb/components/coulomb.py                            | 1 +
 src/dxtb/integrals/__init__.py                            | 1 +
 test/conftest.py                                          | 5 +++--
 test/test_calculator/test_cache/test_invalid.py           | 1 +
 test/test_calculator/test_cache/test_properties.py        | 1 +
 test/test_config/test_export.py                           | 1 +
 test/test_coulomb/test_es2_general.py                     | 1 +
 test/test_coulomb/test_grad_atom.py                       | 1 +
 test/test_coulomb/test_grad_shell.py                      | 1 +
 test/test_hamiltonian/test_general.py                     | 1 +
 test/test_io/test_logging.py                              | 1 +
 test/test_io/test_outputs.py                              | 1 +
 test/test_param/test_param.py                             | 1 +
 test/test_utils/test_misc.py                              | 1 +
 72 files changed, 74 insertions(+), 4 deletions(-)

diff --git a/examples/batch-1.py b/examples/batch-1.py
index f3e1513f..2fd69fff 100755
--- a/examples/batch-1.py
+++ b/examples/batch-1.py
@@ -18,6 +18,7 @@
 """
 Running a simple batched calculation.
 """
+
 import torch
 
 import dxtb
diff --git a/examples/batch-2.py b/examples/batch-2.py
index ae4b7786..4f8a5a30 100755
--- a/examples/batch-2.py
+++ b/examples/batch-2.py
@@ -18,6 +18,7 @@
 """
 Obtaining the interaction energy of a dimer from a batched calculation.
 """
+
 import tad_mctc as mctc
 import torch
 
diff --git a/examples/forces.py b/examples/forces.py
index 2f034264..2ac9663d 100755
--- a/examples/forces.py
+++ b/examples/forces.py
@@ -18,6 +18,7 @@
 """
 Calculating forces for vancomycin via AD.
 """
+
 from pathlib import Path
 
 import torch
diff --git a/examples/integrals.py b/examples/integrals.py
index 467a7c14..651c9163 100755
--- a/examples/integrals.py
+++ b/examples/integrals.py
@@ -18,6 +18,7 @@
 """
 Simple integral interface. Can be helpful for testing.
 """
+
 from pathlib import Path
 
 import torch
diff --git a/examples/issues/123/run.py b/examples/issues/123/run.py
index d8b84165..07c8e5d1 100755
--- a/examples/issues/123/run.py
+++ b/examples/issues/123/run.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/123
 """
+
 from __future__ import annotations
 
 from pathlib import Path
diff --git a/examples/issues/179/run.py b/examples/issues/179/run.py
index 47adcc80..de517c26 100755
--- a/examples/issues/179/run.py
+++ b/examples/issues/179/run.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/179
 """
+
 import torch
 
 import dxtb
diff --git a/examples/issues/183/cleaned.py b/examples/issues/183/cleaned.py
index a0ceb6d6..919ded37 100755
--- a/examples/issues/183/cleaned.py
+++ b/examples/issues/183/cleaned.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/183
 """
+
 import torch
 
 import dxtb
diff --git a/examples/issues/187/run.py b/examples/issues/187/run.py
index a793f125..6641c268 100755
--- a/examples/issues/187/run.py
+++ b/examples/issues/187/run.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/187
 """
+
 import torch
 
 import dxtb
diff --git a/examples/issues/194/run.py b/examples/issues/194/run.py
index 53923fc6..1e7c43f2 100755
--- a/examples/issues/194/run.py
+++ b/examples/issues/194/run.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/194
 """
+
 import torch
 
 import dxtb
diff --git a/examples/issues/206/missing-reset.py b/examples/issues/206/missing-reset.py
index d877bae0..ac8c3fd8 100755
--- a/examples/issues/206/missing-reset.py
+++ b/examples/issues/206/missing-reset.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/206
 """
+
 import concurrent.futures
 import tempfile
 from tempfile import NamedTemporaryFile
diff --git a/examples/issues/206/run.py b/examples/issues/206/run.py
index 080db57c..d98f134c 100755
--- a/examples/issues/206/run.py
+++ b/examples/issues/206/run.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/206
 """
+
 import concurrent.futures
 import tempfile
 from tempfile import NamedTemporaryFile
diff --git a/examples/issues/223/run.py b/examples/issues/223/run.py
index e5ce86be..17aa9fce 100755
--- a/examples/issues/223/run.py
+++ b/examples/issues/223/run.py
@@ -18,6 +18,7 @@
 """
 https://github.com/grimme-lab/dxtb/issues/223
 """
+
 import torch
 from tad_mctc import read
 from tad_mctc.batch import pack
diff --git a/examples/limitation_xitorch.py b/examples/limitation_xitorch.py
index 925cf3e5..76346a94 100755
--- a/examples/limitation_xitorch.py
+++ b/examples/limitation_xitorch.py
@@ -18,6 +18,7 @@
 """
 Example for xitorch's inability to be used together with functorch.
 """
+
 from pathlib import Path
 
 import torch
diff --git a/examples/profiling/batch-vs-seq-nicotine.py b/examples/profiling/batch-vs-seq-nicotine.py
index f919c909..6f74aafa 100755
--- a/examples/profiling/batch-vs-seq-nicotine.py
+++ b/examples/profiling/batch-vs-seq-nicotine.py
@@ -18,6 +18,7 @@
 """
 Comparing sequential and batched execution.
 """
+
 from pathlib import Path
 
 import torch
diff --git a/examples/profiling/move-device.py b/examples/profiling/move-device.py
index df56881c..7f9724e4 100755
--- a/examples/profiling/move-device.py
+++ b/examples/profiling/move-device.py
@@ -18,6 +18,7 @@
 """
 Simple energy calculation.
 """
+
 import functools
 import logging
 import traceback
diff --git a/examples/readme.py b/examples/readme.py
index 124aa0c1..c9751a24 100755
--- a/examples/readme.py
+++ b/examples/readme.py
@@ -18,6 +18,7 @@
 """
 Example from README.md.
 """
+
 import torch
 
 import dxtb
diff --git a/src/dxtb/__init__.py b/src/dxtb/__init__.py
index d16bc776..2261ee78 100644
--- a/src/dxtb/__init__.py
+++ b/src/dxtb/__init__.py
@@ -20,6 +20,7 @@
 
 A fully differentiable extended tight-binding package.
 """
+
 # pylint: disable=C0411,C0412,C0413,C0414
 
 # import timer first to get correct total time
@@ -44,7 +45,6 @@
 
 from dxtb.__version__ import __version__
 
-
 # order is important here
 from dxtb._src.io import OutputHandler as OutputHandler
 from dxtb._src.basis.indexhelper import IndexHelper as IndexHelper
diff --git a/src/dxtb/_src/calculators/base.py b/src/dxtb/_src/calculators/base.py
index dcf4af7b..46cb3d74 100644
--- a/src/dxtb/_src/calculators/base.py
+++ b/src/dxtb/_src/calculators/base.py
@@ -22,6 +22,7 @@
 This calculator provides analytical, autograd, and numerical versions of all
 properties.
 """
+
 from __future__ import annotations
 
 from dxtb._src.constants import defaults
diff --git a/src/dxtb/_src/calculators/config/__init__.py b/src/dxtb/_src/calculators/config/__init__.py
index 5fd9537d..59a92f6c 100644
--- a/src/dxtb/_src/calculators/config/__init__.py
+++ b/src/dxtb/_src/calculators/config/__init__.py
@@ -58,6 +58,7 @@
 The default verbosity level is set to 5. The minimum verbosity level is 0,
 which corresponds to no output. The maximum verbosity level is 10.
 """
+
 from .cache import *
 from .integral import *
 from .main import *
diff --git a/src/dxtb/_src/calculators/gfn1.py b/src/dxtb/_src/calculators/gfn1.py
index 7376db82..8e0dfc2f 100644
--- a/src/dxtb/_src/calculators/gfn1.py
+++ b/src/dxtb/_src/calculators/gfn1.py
@@ -20,6 +20,7 @@
 
 Calculator for the first generation extended tight-binding model (GFN1-xTB).
 """
+
 from __future__ import annotations
 
 import torch
diff --git a/src/dxtb/_src/calculators/gfn2.py b/src/dxtb/_src/calculators/gfn2.py
index 936caeb9..46b0ff03 100644
--- a/src/dxtb/_src/calculators/gfn2.py
+++ b/src/dxtb/_src/calculators/gfn2.py
@@ -20,6 +20,7 @@
 
 Calculator for the second generation extended tight-binding model (GFN2-xTB).
 """
+
 from __future__ import annotations
 
 import torch
diff --git a/src/dxtb/_src/calculators/properties/__init__.py b/src/dxtb/_src/calculators/properties/__init__.py
index 81c042c2..7da5abaa 100644
--- a/src/dxtb/_src/calculators/properties/__init__.py
+++ b/src/dxtb/_src/calculators/properties/__init__.py
@@ -28,6 +28,7 @@
 - IR intensities
 - static Raman intensities
 """
+
 from dxtb._src.typing import TYPE_CHECKING
 
 if TYPE_CHECKING:
diff --git a/src/dxtb/_src/calculators/types/__init__.py b/src/dxtb/_src/calculators/types/__init__.py
index fcf92e48..5730c949 100644
--- a/src/dxtb/_src/calculators/types/__init__.py
+++ b/src/dxtb/_src/calculators/types/__init__.py
@@ -63,6 +63,7 @@ class **inherits from all types**, i.e., it provides the energy and properties
 if we need to differentiate for multiple properties at once (e.g., Hessian and
 dipole moment for IR spectra). Hence, the default is ``use_functorch=False``.
 """
+
 from .analytical import AnalyticalCalculator
 from .autograd import AutogradCalculator
 from .energy import EnergyCalculator
diff --git a/src/dxtb/_src/calculators/types/abc.py b/src/dxtb/_src/calculators/types/abc.py
index 1f66d3f7..8be50156 100644
--- a/src/dxtb/_src/calculators/types/abc.py
+++ b/src/dxtb/_src/calculators/types/abc.py
@@ -21,6 +21,7 @@
 Abstract helper classes for reduction of boilerplace method definitions (i.e.,
 duplication) in calculators.
 """
+
 from __future__ import annotations
 
 from abc import ABC, abstractmethod
diff --git a/src/dxtb/_src/calculators/types/base.py b/src/dxtb/_src/calculators/types/base.py
index f349ef96..d3408406 100644
--- a/src/dxtb/_src/calculators/types/base.py
+++ b/src/dxtb/_src/calculators/types/base.py
@@ -23,6 +23,7 @@ class and implement the :meth:`calculate` method and the corresponding methods
 to calculate the properties specified within this :meth:`calculate`, as well as
 the :attr:`implemented_properties` attribute.
 """
+
 from __future__ import annotations
 
 from abc import abstractmethod
diff --git a/src/dxtb/_src/components/classicals/dispersion/d3.py b/src/dxtb/_src/components/classicals/dispersion/d3.py
index 47d19334..7250ea02 100644
--- a/src/dxtb/_src/components/classicals/dispersion/d3.py
+++ b/src/dxtb/_src/components/classicals/dispersion/d3.py
@@ -20,6 +20,7 @@
 
 The DFT-D3 dispersion model.
 """
+
 from __future__ import annotations
 
 import tad_dftd3 as d3
diff --git a/src/dxtb/_src/components/classicals/halogen/factory.py b/src/dxtb/_src/components/classicals/halogen/factory.py
index 6a628793..22bd109c 100644
--- a/src/dxtb/_src/components/classicals/halogen/factory.py
+++ b/src/dxtb/_src/components/classicals/halogen/factory.py
@@ -21,6 +21,7 @@
 A factory function to create instances of the :class:`dxtb.components.Halogen`
 class.
 """
+
 from __future__ import annotations
 
 import torch
diff --git a/src/dxtb/_src/components/interactions/base.py b/src/dxtb/_src/components/interactions/base.py
index 7ca6a3e8..eab8d66b 100644
--- a/src/dxtb/_src/components/interactions/base.py
+++ b/src/dxtb/_src/components/interactions/base.py
@@ -19,6 +19,7 @@
 Provides base class for interactions in the extended tight-binding Hamiltonian.
 The `Interaction` class is not purely abstract as its methods return zero.
 """
+
 # pylint: disable=unused-argument
 
 from __future__ import annotations
diff --git a/src/dxtb/_src/exlibs/__init__.py b/src/dxtb/_src/exlibs/__init__.py
index 8d3f7acf..6aa94c45 100644
--- a/src/dxtb/_src/exlibs/__init__.py
+++ b/src/dxtb/_src/exlibs/__init__.py
@@ -22,6 +22,7 @@
 to reduce import times and to avoid unnecessary imports if the library is not
 used.
 """
+
 from typing import TYPE_CHECKING
 
 if TYPE_CHECKING:
diff --git a/src/dxtb/_src/exlibs/pyscf/mol/__init__.py b/src/dxtb/_src/exlibs/pyscf/mol/__init__.py
index bebb4214..20bbee18 100644
--- a/src/dxtb/_src/exlibs/pyscf/mol/__init__.py
+++ b/src/dxtb/_src/exlibs/pyscf/mol/__init__.py
@@ -40,4 +40,5 @@
 
     mol = M(numbers, positions)
 """
+
 from .base import *
diff --git a/src/dxtb/_src/exlibs/pyscf/mol/base.py b/src/dxtb/_src/exlibs/pyscf/mol/base.py
index 3a1b94a1..c7b1994e 100644
--- a/src/dxtb/_src/exlibs/pyscf/mol/base.py
+++ b/src/dxtb/_src/exlibs/pyscf/mol/base.py
@@ -22,6 +22,7 @@
 This module contains a class for a molecular representation in PySCF's format.
 It also contains the short-cut version as in PySCF (``M``).
 """
+
 from __future__ import annotations
 
 import warnings
diff --git a/src/dxtb/_src/exlibs/xitorch/_impls/linalg/symeig.py b/src/dxtb/_src/exlibs/xitorch/_impls/linalg/symeig.py
index 4ee6cfb2..ed822b06 100644
--- a/src/dxtb/_src/exlibs/xitorch/_impls/linalg/symeig.py
+++ b/src/dxtb/_src/exlibs/xitorch/_impls/linalg/symeig.py
@@ -266,7 +266,7 @@ def davidson(
                 print(
                     "Iter %3d (guess size: %d): resid: %.3e, devals: %.3e"
                     % (i + 1, nguess, max_resid, max_deigval)
-                )  # type:ignore
+                )  # type: ignore
 
         if max_resid < best_resid:
             best_resid = max_resid
diff --git a/src/dxtb/_src/exlibs/xitorch/_impls/optimize/minimizer.py b/src/dxtb/_src/exlibs/xitorch/_impls/optimize/minimizer.py
index 9c71f680..9e0f10f3 100644
--- a/src/dxtb/_src/exlibs/xitorch/_impls/optimize/minimizer.py
+++ b/src/dxtb/_src/exlibs/xitorch/_impls/optimize/minimizer.py
@@ -23,6 +23,7 @@
 
 Implementations of minimizer functions.
 """
+
 import warnings
 from typing import Callable, List, Optional
 
diff --git a/src/dxtb/_src/integral/driver/__init__.py b/src/dxtb/_src/integral/driver/__init__.py
index 6c59d7e2..b8892851 100644
--- a/src/dxtb/_src/integral/driver/__init__.py
+++ b/src/dxtb/_src/integral/driver/__init__.py
@@ -28,6 +28,7 @@
 The `PyTorch` drivers are implemented in pure Python, but are currently only
 available for overlap integrals.
 """
+
 from .base import IntDriver
 
 # no specific driver imports here to allow lazy loading of drivers
diff --git a/src/dxtb/_src/integral/driver/manager.py b/src/dxtb/_src/integral/driver/manager.py
index 3f3e4780..25c1a27c 100644
--- a/src/dxtb/_src/integral/driver/manager.py
+++ b/src/dxtb/_src/integral/driver/manager.py
@@ -21,6 +21,7 @@
 The driver manager contains the selection logic, i.e., the it instantiates
 the appropriate driver based on the configuration.
 """
+
 from __future__ import annotations
 
 import logging
diff --git a/src/dxtb/_src/integral/factory.py b/src/dxtb/_src/integral/factory.py
index b618cfa4..05cf12e8 100644
--- a/src/dxtb/_src/integral/factory.py
+++ b/src/dxtb/_src/integral/factory.py
@@ -20,6 +20,7 @@
 
 Factory functions for integral classes.
 """
+
 # pylint: disable=import-outside-toplevel
 
 from __future__ import annotations
diff --git a/src/dxtb/_src/integral/types/__init__.py b/src/dxtb/_src/integral/types/__init__.py
index 808067cb..679000a2 100644
--- a/src/dxtb/_src/integral/types/__init__.py
+++ b/src/dxtb/_src/integral/types/__init__.py
@@ -28,6 +28,7 @@
 
 Note that the Hamiltonian is different as it does not require a driver.
 """
+
 from .dipole import *
 from .overlap import *
 from .quadrupole import *
diff --git a/src/dxtb/_src/loader/__init__.py b/src/dxtb/_src/loader/__init__.py
index 8c614d5f..dd4228d8 100644
--- a/src/dxtb/_src/loader/__init__.py
+++ b/src/dxtb/_src/loader/__init__.py
@@ -20,6 +20,7 @@
 
 Collection of various loaders for different purposes.
 """
+
 from dxtb._src.typing import TYPE_CHECKING
 
 if TYPE_CHECKING:
diff --git a/src/dxtb/_src/loader/lazy/__init__.py b/src/dxtb/_src/loader/lazy/__init__.py
index 40571b35..58f4d723 100644
--- a/src/dxtb/_src/loader/lazy/__init__.py
+++ b/src/dxtb/_src/loader/lazy/__init__.py
@@ -69,6 +69,7 @@
 
         del _lazy
 """
+
 from .lazy_module import *
 from .lazy_param import *
 from .lazy_var import *
diff --git a/src/dxtb/_src/param/base.py b/src/dxtb/_src/param/base.py
index 24587b5e..b2c7cbe5 100644
--- a/src/dxtb/_src/param/base.py
+++ b/src/dxtb/_src/param/base.py
@@ -28,6 +28,7 @@
 
 .. _tblite: https://tblite.readthedocs.io
 """
+
 # pylint: disable=import-outside-toplevel
 
 from __future__ import annotations
diff --git a/src/dxtb/_src/param/gfn1/__init__.py b/src/dxtb/_src/param/gfn1/__init__.py
index 08730aeb..2d9b5a58 100644
--- a/src/dxtb/_src/param/gfn1/__init__.py
+++ b/src/dxtb/_src/param/gfn1/__init__.py
@@ -38,4 +38,5 @@
     # Verify that the parameters are now loaded
     print(GFN1_XTB._loaded is None)  # Expected output: False
 """
+
 from .load import GFN1_XTB as GFN1_XTB
diff --git a/src/dxtb/_src/param/gfn2/__init__.py b/src/dxtb/_src/param/gfn2/__init__.py
index 28106148..4eadef6d 100644
--- a/src/dxtb/_src/param/gfn2/__init__.py
+++ b/src/dxtb/_src/param/gfn2/__init__.py
@@ -38,4 +38,5 @@
     # Now, the parameters should be loaded
     print(GFN2_XTB._loaded is None)  # Expected output: False
 """
+
 from .load import GFN2_XTB as GFN2_XTB
diff --git a/src/dxtb/_src/param/module/__init__.py b/src/dxtb/_src/param/module/__init__.py
index 227cf825..22b6eb52 100644
--- a/src/dxtb/_src/param/module/__init__.py
+++ b/src/dxtb/_src/param/module/__init__.py
@@ -24,4 +24,5 @@
 The :class:`.ParamModule` class automatically converts a Pydantic
 model into a hierarchical :class:`~torch.nn.Module` tree.
 """
+
 from .param import *
diff --git a/src/dxtb/_src/param/module/param.py b/src/dxtb/_src/param/module/param.py
index 6077fcdc..be9d7538 100644
--- a/src/dxtb/_src/param/module/param.py
+++ b/src/dxtb/_src/param/module/param.py
@@ -24,6 +24,7 @@
 The :class:`.ParamModule` class automatically converts a Pydantic
 model into a hierarchical :class:`~torch.nn.Module` tree.
 """
+
 from __future__ import annotations
 
 import torch
diff --git a/src/dxtb/_src/param/module/types.py b/src/dxtb/_src/param/module/types.py
index 636ba6f6..ada79b2a 100644
--- a/src/dxtb/_src/param/module/types.py
+++ b/src/dxtb/_src/param/module/types.py
@@ -21,6 +21,7 @@
 Types for the differentiable representation of the extended tight-binding
 parametrization using PyTorch.
 """
+
 from __future__ import annotations
 
 from torch import nn
diff --git a/src/dxtb/_src/param/module/utils.py b/src/dxtb/_src/param/module/utils.py
index 49bccc6e..b6e1a75e 100644
--- a/src/dxtb/_src/param/module/utils.py
+++ b/src/dxtb/_src/param/module/utils.py
@@ -24,6 +24,7 @@
 The :class:`.ParamModule` class automatically converts a Pydantic
 model into a hierarchical :class:`~torch.nn.Module` tree.
 """
+
 from __future__ import annotations
 
 from types import SimpleNamespace
diff --git a/src/dxtb/_src/scf/implicit/__init__.py b/src/dxtb/_src/scf/implicit/__init__.py
index 5f5e65e2..5ee32724 100644
--- a/src/dxtb/_src/scf/implicit/__init__.py
+++ b/src/dxtb/_src/scf/implicit/__init__.py
@@ -28,4 +28,5 @@
 Currently, the implicit SCF implementations are not fully compatible with
 PyTorch's composable function transforms.
 """
+
 from .default import SelfConsistentFieldImplicit
diff --git a/src/dxtb/_src/scf/result.py b/src/dxtb/_src/scf/result.py
index 32584125..c5263806 100644
--- a/src/dxtb/_src/scf/result.py
+++ b/src/dxtb/_src/scf/result.py
@@ -20,6 +20,7 @@
 
 Result type for SCF.
 """
+
 from __future__ import annotations
 
 from dxtb._src.components.interactions.container import Charges, Potential
diff --git a/src/dxtb/_src/scf/unrolling/__init__.py b/src/dxtb/_src/scf/unrolling/__init__.py
index a7bccd0d..98118149 100644
--- a/src/dxtb/_src/scf/unrolling/__init__.py
+++ b/src/dxtb/_src/scf/unrolling/__init__.py
@@ -22,5 +22,6 @@
 the implicit function theorem is not used. This is inherently more memory
 intensive than using the implicit function theorem.
 """
+
 from .default import SelfConsistentFieldFull
 from .singleshot import SelfConsistentFieldSingleShot
diff --git a/src/dxtb/_src/typing/__init__.py b/src/dxtb/_src/typing/__init__.py
index 98b81068..065e0e75 100644
--- a/src/dxtb/_src/typing/__init__.py
+++ b/src/dxtb/_src/typing/__init__.py
@@ -23,6 +23,7 @@
 Since typing still significantly changes across different Python versions,
 all the special cases are handled here as well.
 """
+
 from . import exceptions
 from .builtin import *
 from .compat import *
diff --git a/src/dxtb/_src/typing/builtin.py b/src/dxtb/_src/typing/builtin.py
index 52e50828..8605ae70 100644
--- a/src/dxtb/_src/typing/builtin.py
+++ b/src/dxtb/_src/typing/builtin.py
@@ -20,6 +20,7 @@
 
 This module contains all used built-in type annotations.
 """
+
 from typing import (
     IO,
     TYPE_CHECKING,
diff --git a/src/dxtb/_src/typing/compat.py b/src/dxtb/_src/typing/compat.py
index 9ca23240..c5c89b4c 100644
--- a/src/dxtb/_src/typing/compat.py
+++ b/src/dxtb/_src/typing/compat.py
@@ -21,6 +21,7 @@
 Since typing still significantly changes across different Python versions,
 all the special cases are handled here.
 """
+
 from __future__ import annotations
 
 import sys
diff --git a/src/dxtb/_src/typing/exceptions/__init__.py b/src/dxtb/_src/typing/exceptions/__init__.py
index daa2c1e9..db5de05c 100644
--- a/src/dxtb/_src/typing/exceptions/__init__.py
+++ b/src/dxtb/_src/typing/exceptions/__init__.py
@@ -20,6 +20,7 @@
 
 Custom exceptions and warnings for dxtb.
 """
+
 from .integral import *
 from .misc import *
 from .pytorch import *
diff --git a/src/dxtb/_src/typing/exceptions/pytorch.py b/src/dxtb/_src/typing/exceptions/pytorch.py
index 04392ba1..5c8f22de 100644
--- a/src/dxtb/_src/typing/exceptions/pytorch.py
+++ b/src/dxtb/_src/typing/exceptions/pytorch.py
@@ -20,6 +20,7 @@
 
 Exceptions related to PyTorch.
 """
+
 from tad_mctc.exceptions import DeviceError, DtypeError
 
 __all__ = ["DeviceError", "DtypeError"]
diff --git a/src/dxtb/_src/typing/project.py b/src/dxtb/_src/typing/project.py
index a8cfc43e..38e03a2c 100644
--- a/src/dxtb/_src/typing/project.py
+++ b/src/dxtb/_src/typing/project.py
@@ -20,6 +20,7 @@
 
 Project-specific type annotations.
 """
+
 from __future__ import annotations
 
 import torch
diff --git a/src/dxtb/_src/typing/pytorch.py b/src/dxtb/_src/typing/pytorch.py
index 82c70677..8a4fc724 100644
--- a/src/dxtb/_src/typing/pytorch.py
+++ b/src/dxtb/_src/typing/pytorch.py
@@ -23,6 +23,7 @@
 Most importantly, the `TensorLike` base class is defined, which brings
 tensor-like behavior (`.to` and `.type` methods) to classes.
 """
+
 from tad_mctc.typing.pytorch import (
     DD,
     MockTensor,
diff --git a/src/dxtb/_src/utils/misc.py b/src/dxtb/_src/utils/misc.py
index 5b247296..f64caff4 100644
--- a/src/dxtb/_src/utils/misc.py
+++ b/src/dxtb/_src/utils/misc.py
@@ -25,6 +25,7 @@
 - JIT enabler
 - Memoization decorators
 """
+
 from __future__ import annotations
 
 import torch
diff --git a/src/dxtb/components/__init__.py b/src/dxtb/components/__init__.py
index 37a1d7b3..e727fef4 100644
--- a/src/dxtb/components/__init__.py
+++ b/src/dxtb/components/__init__.py
@@ -43,6 +43,7 @@
 
     print(disp.label)  # DispersionD3
 """
+
 from typing import TYPE_CHECKING
 
 if TYPE_CHECKING:
diff --git a/src/dxtb/components/coulomb.py b/src/dxtb/components/coulomb.py
index 0fcfac70..6abe410d 100644
--- a/src/dxtb/components/coulomb.py
+++ b/src/dxtb/components/coulomb.py
@@ -20,6 +20,7 @@
 
 Tight-binding components for Coulomb interactions.
 """
+
 # pylint: disable=useless-import-alias
 from dxtb._src.components.interactions.coulomb import AES2 as AES2
 from dxtb._src.components.interactions.coulomb import ES2 as ES2
diff --git a/src/dxtb/integrals/__init__.py b/src/dxtb/integrals/__init__.py
index 567c94fb..90218ae4 100644
--- a/src/dxtb/integrals/__init__.py
+++ b/src/dxtb/integrals/__init__.py
@@ -49,6 +49,7 @@
 
     print(calc.opts.ints.driver)  # 0
 """
+
 from typing import TYPE_CHECKING
 
 if TYPE_CHECKING:
diff --git a/test/conftest.py b/test/conftest.py
index b8627af0..92b41e33 100644
--- a/test/conftest.py
+++ b/test/conftest.py
@@ -17,6 +17,7 @@
 """
 Setup for pytest.
 """
+
 from __future__ import annotations
 
 import numpy as np
@@ -138,10 +139,10 @@ def pytest_configure(config: pytest.Config) -> None:
 
     if config.getoption("--jit"):
         # pylint: disable-next=protected-access
-        torch.jit._state.enable()  # type:ignore
+        torch.jit._state.enable()  # type: ignore
     else:
         # pylint: disable-next=protected-access
-        torch.jit._state.disable()  # type:ignore
+        torch.jit._state.disable()  # type: ignore
 
     if config.getoption("--fast"):
         FAST_MODE = True
diff --git a/test/test_calculator/test_cache/test_invalid.py b/test/test_calculator/test_cache/test_invalid.py
index 9bc43c79..07c5f6bb 100644
--- a/test/test_calculator/test_cache/test_invalid.py
+++ b/test/test_calculator/test_cache/test_invalid.py
@@ -17,6 +17,7 @@
 """
 Test Calculator usage.
 """
+
 # pylint: disable=protected-access
 from __future__ import annotations
 
diff --git a/test/test_calculator/test_cache/test_properties.py b/test/test_calculator/test_cache/test_properties.py
index f052d6c1..72ecd4cb 100644
--- a/test/test_calculator/test_cache/test_properties.py
+++ b/test/test_calculator/test_cache/test_properties.py
@@ -17,6 +17,7 @@
 """
 Test Calculator usage.
 """
+
 # pylint: disable=protected-access
 from __future__ import annotations
 
diff --git a/test/test_config/test_export.py b/test/test_config/test_export.py
index 6032e1be..2853a4ea 100644
--- a/test/test_config/test_export.py
+++ b/test/test_config/test_export.py
@@ -17,6 +17,7 @@
 """
 Test JSON export.
 """
+
 from __future__ import annotations
 
 from dxtb.config import Config
diff --git a/test/test_coulomb/test_es2_general.py b/test/test_coulomb/test_es2_general.py
index 2783eae0..df7d573a 100644
--- a/test/test_coulomb/test_es2_general.py
+++ b/test/test_coulomb/test_es2_general.py
@@ -19,6 +19,7 @@
 Run generic tests for energy contribution from isotropic second-order
 electrostatic energy (ES2).
 """
+
 from __future__ import annotations
 
 import pytest
diff --git a/test/test_coulomb/test_grad_atom.py b/test/test_coulomb/test_grad_atom.py
index 5d4abc62..1f608d9c 100644
--- a/test/test_coulomb/test_grad_atom.py
+++ b/test/test_coulomb/test_grad_atom.py
@@ -18,6 +18,7 @@
 """
 Run tests for gradient from isotropic second-order electrostatic energy (ES2).
 """
+
 from __future__ import annotations
 
 from math import sqrt
diff --git a/test/test_coulomb/test_grad_shell.py b/test/test_coulomb/test_grad_shell.py
index 21559ef1..48860ea1 100644
--- a/test/test_coulomb/test_grad_shell.py
+++ b/test/test_coulomb/test_grad_shell.py
@@ -18,6 +18,7 @@
 """
 Run tests for gradient from isotropic second-order electrostatic energy (ES2).
 """
+
 from __future__ import annotations
 
 from math import sqrt
diff --git a/test/test_hamiltonian/test_general.py b/test/test_hamiltonian/test_general.py
index d53013d6..10bda794 100644
--- a/test/test_hamiltonian/test_general.py
+++ b/test/test_hamiltonian/test_general.py
@@ -17,6 +17,7 @@
 """
 General test for Core GFN1Hamiltonian.
 """
+
 # pylint: disable=protected-access
 
 from __future__ import annotations
diff --git a/test/test_io/test_logging.py b/test/test_io/test_logging.py
index a5f823c9..a7beb876 100644
--- a/test/test_io/test_logging.py
+++ b/test/test_io/test_logging.py
@@ -17,6 +17,7 @@
 """
 Test logging utils.
 """
+
 from __future__ import annotations
 
 from dxtb._src.io.logutils import DEFAULT_LOG_CONFIG, get_logging_config
diff --git a/test/test_io/test_outputs.py b/test/test_io/test_outputs.py
index 065630d5..a3907e2f 100644
--- a/test/test_io/test_outputs.py
+++ b/test/test_io/test_outputs.py
@@ -17,6 +17,7 @@
 """
 Test output.
 """
+
 from __future__ import annotations
 
 from unittest.mock import MagicMock, patch
diff --git a/test/test_param/test_param.py b/test/test_param/test_param.py
index 18167fc8..97577b36 100644
--- a/test/test_param/test_param.py
+++ b/test/test_param/test_param.py
@@ -17,6 +17,7 @@
 """
 Test the parametrization of the Hamiltonian.
 """
+
 # pylint: disable=missing-function-docstring, protected-access
 from __future__ import annotations
 
diff --git a/test/test_utils/test_misc.py b/test/test_utils/test_misc.py
index 231771b3..d4d5dce4 100644
--- a/test/test_utils/test_misc.py
+++ b/test/test_utils/test_misc.py
@@ -18,6 +18,7 @@
 """
 Test additional utility functions.
 """
+
 from __future__ import annotations
 
 import pytest