hejamu · Sep 7, 2026 · Aug 1, 2026 · Sep 7, 2026 · Sep 7, 2026 · Sep 7, 2026
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -24,12 +24,12 @@ jobs:
         os: [ubuntu-24.04, ubuntu-24.04-arm, windows-2025, macos-15-intel, macos-15]
 
     steps:
-      - uses: actions/checkout@v6
+      - uses: actions/checkout@v7
         with:
           fetch-depth: 0
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v3.4.1
+        uses: pypa/cibuildwheel@v4.1.1
 
       - uses: actions/upload-artifact@v7
         with:
@@ -41,12 +41,12 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v6
+      - uses: actions/checkout@v7
         with:
           fetch-depth: 0
 
       - name: setup Python
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
           python-version: "3.14"
           check-latest: true

diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
@@ -13,12 +13,12 @@ jobs:
     permissions:
       contents: write
     steps:
-      - uses: actions/checkout@v6
+      - uses: actions/checkout@v7
         with:
           fetch-depth: 0
 
       - name: setup Python
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
           python-version: "3.14"
           check-latest: true

diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml
@@ -9,12 +9,12 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v6
+    - uses: actions/checkout@v7
       with:
         fetch-depth: 0
 
     - name: Set up Python
-      uses: actions/setup-python@v6
+      uses: actions/setup-python@v7
       with:
         python-version: "3.14"
         check-latest: true

diff --git a/.github/workflows/tests-dev.yml b/.github/workflows/tests-dev.yml
@@ -13,12 +13,12 @@ jobs:
         python-version: ["3.11", "3.14"]
 
     steps:
-      - uses: actions/checkout@v6
+      - uses: actions/checkout@v7
         with:
           fetch-depth: 0
 
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
           python-version: ${{ matrix.python-version }}
 
@@ -35,15 +35,15 @@ jobs:
         python-version: ["3.11", "3.14"]
 
     steps:
-      - uses: actions/checkout@v6
+      - uses: actions/checkout@v7
         with:
           fetch-depth: 0
 
       - name: Check out latest release tag
         run: git checkout $(git describe --tags --abbrev=0)
 
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
           python-version: ${{ matrix.python-version }}
 

diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml
@@ -26,12 +26,12 @@ jobs:
             python-version: "3.14"
 
     steps:
-    - uses: actions/checkout@v6
+    - uses: actions/checkout@v7
       with:
         fetch-depth: 0
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v6
+      uses: actions/setup-python@v7
       with:
         python-version: ${{ matrix.python-version }}
         check-latest: true
@@ -44,7 +44,7 @@ jobs:
         coverage xml
 
     - name: upload to codecov.io
-      uses: codecov/codecov-action@v6
+      uses: codecov/codecov-action@v7
       with:
         fail_ci_if_error: true
         files: tests/coverage.xml

diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -9,6 +9,12 @@ CHANGELOG file
   - keep the format consistent (79 char width, Y/M/D date format) and do not
     use tabs but use spaces for formatting
 
+Unreleased
+----------
+Henrik Stooß
+
+- Bump the action-dependencies and fix formatting (#24)
+
 v0.1.1 (2026/05/12)
 -------------------
 Henrik Stooß

diff --git a/docs/src/conf.py b/docs/src/conf.py
@@ -12,7 +12,7 @@
 the documentation: http://www.sphinx-doc.org/en/master/config
 """
 
-from datetime import datetime
+from datetime import UTC, datetime
 from pathlib import Path
 
 # -- Path setup --------------------------------------------------------------
@@ -30,7 +30,7 @@
 project = project_dict["name"]
 author = scatterkit.__authors__
 version = scatterkit.__version__
-copyright = f"{datetime.now().date().year}, {author}"
+copyright = f"{datetime.now(tz=UTC).year}, {author}"
 
 # -- General configuration ---------------------------------------------------
 
@@ -116,9 +116,9 @@
 
 # font-awesome logos
 html_css_files = [
-    "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/fontawesome.min.css",  # noqa: E501
-    "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/solid.min.css",  # noqa: E501
-    "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/brands.min.css",  # noqa: E501
+    "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/fontawesome.min.css",
+    "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/solid.min.css",
+    "https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.0.0/css/brands.min.css",
 ]
 
 # -- Options for HTMLHelp output ---------------------------------------------

diff --git a/examples/dipole-correlations.py b/examples/dipole-correlations.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)

diff --git a/examples/saxs.py b/examples/saxs.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)

diff --git a/setup.py b/setup.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)
@@ -49,7 +48,7 @@ def hasfunction(cc, funcname, include=None, extra_postargs=None):
                 [fname], output_dir=str(tmpdir), extra_postargs=extra_postargs
             )
             cc.link_executable(objects, str(tmpdir / "a.out"))
-        except Exception:
+        except Exception:  # noqa: BLE001
             return False
         return True
     finally:

diff --git a/src/scatterkit/__init__.py b/src/scatterkit/__init__.py
@@ -9,4 +9,4 @@
 from .rdfdiporder import RDFDiporder
 from .saxs import Saxs
 
-__all__ = ["Saxs", "DiporderStructureFactor", "RDFDiporder"]
+__all__ = ["DiporderStructureFactor", "RDFDiporder", "Saxs"]
diff --git a/src/scatterkit/__main__.py b/src/scatterkit/__main__.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)

diff --git a/src/scatterkit/diporderstructurefactor.py b/src/scatterkit/diporderstructurefactor.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python3
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)
@@ -136,11 +135,11 @@ def get_unit_vectors(
             scattering_vectors = scattering_vectors[nonzeros]
             structure_factors = structure_factors[nonzeros]
 
-            histogram_kwargs = dict(
-                a=scattering_vectors,
-                bins=self.n_bins,
-                range=(self.qmin, self.qmax),
-            )
+            histogram_kwargs = {
+                "a": scattering_vectors,
+                "bins": self.n_bins,
+                "range": (self.qmin, self.qmax),
+            }
             structure_factors_binned, _ = np.histogram(
                 weights=structure_factors, **histogram_kwargs
             )

diff --git a/src/scatterkit/lib/tables.py b/src/scatterkit/lib/tables.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)

diff --git a/src/scatterkit/lib/util.py b/src/scatterkit/lib/util.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)
@@ -12,12 +11,14 @@
 
 DOC_REGEX_PATTERN = re.compile(r"\$\{([^\}]+)\}")
 
-DOC_DICT = dict(
+DOC_DICT = {
     #####################
     # DESCRIPTION SECTION
     #####################
-    SAVE_METHOD_DESCRIPTION="Save results of analysis to file specified by ``output``.",
-    RUN_METHOD_DESCRIPTION="""Iterate over the trajectory.
+    "SAVE_METHOD_DESCRIPTION": (
+        "Save results of analysis to file specified by ``output``."
+    ),
+    "RUN_METHOD_DESCRIPTION": """Iterate over the trajectory.
 
 Parameters
 ----------
@@ -46,15 +47,15 @@
     ##########################
     # SINGLE PARAMETER SECTION
     ##########################
-    ATOMGROUP_PARAMETER="""atomgroup : MDAnalysis.core.groups.AtomGroup
+    "ATOMGROUP_PARAMETER": """atomgroup : MDAnalysis.core.groups.AtomGroup
     A :class:`~MDAnalysis.core.groups.AtomGroup` for which the calculations are
     performed.""",
-    OUTPUT_PARAMETER="""output : str
+    "OUTPUT_PARAMETER": """output : str
     Output filename.""",
     ###################################
     # MULTI/COMBINES PARAMETERS SECTION
     ###################################
-    BASE_CLASS_PARAMETERS="""refgroup : MDAnalysis.core.groups.AtomGroup
+    "BASE_CLASS_PARAMETERS": """refgroup : MDAnalysis.core.groups.AtomGroup
     Reference :class:`~MDAnalysis.core.groups.AtomGroup` used for the calculation. If
     ``refgroup`` is provided, the calculation is performed relative to the center of
     mass of the AtomGroup. If ``refgroup`` is :obj:`None` the calculations are performed
@@ -91,39 +92,39 @@
 concfreq : int
     When concfreq (for conclude frequency) is larger than ``0``, the conclude function
     is called and the output files are written every ``concfreq`` frames.""",
-    Q_SPACE_PARAMETERS="""qmin : float
+    "Q_SPACE_PARAMETERS": """qmin : float
     Starting q (1/Å)
 qmax : float
     Ending q (1/Å)
 dq : float
     bin_width (1/Å)""",
-    PDF_PARAMETERS="""g1 : MDAnalysis.core.groups.AtomGroup
+    "PDF_PARAMETERS": """g1 : MDAnalysis.core.groups.AtomGroup
     First AtomGroup.
 g2 : MDAnalysis.core.groups.AtomGroup
     Second AtomGroup.""",
-    BIN_WIDTH_PARAMETER="""bin_width : float
+    "BIN_WIDTH_PARAMETER": """bin_width : float
     Width of the bins (in Å).""",
-    RADIAL_CLASS_PARAMETERS="""rmin : float
+    "RADIAL_CLASS_PARAMETERS": """rmin : float
     Minimal radial coordinate relative to the center of mass of the refgroup for
     evaluation (in Å).
 rmax : float
     Maximal radial coordinate relative to the center of mass of the refgroup for
     evaluation (in Å).
 
     If ``rmax=None``, the box extension is taken.""",
-    BIN_METHOD_PARAMETER="""bin_method : {``"com"``, ``"cog"``, ``"coc"``}
+    "BIN_METHOD_PARAMETER": """bin_method : {``"com"``, ``"cog"``, ``"coc"``}
     Method for the position binning.
 
     The possible options are center of mass (``"com"``), center of geometry (``"cog"``),
     and center of charge (``"coc"``).""",
-    GROUPING_PARAMETER="""grouping : {``"atoms"``, ``"residues"``, ``"segments"``, ``"molecules"``, ``"fragments"``}
+    "GROUPING_PARAMETER": """grouping : {``"atoms"``, ``"residues"``, ``"segments"``, ``"molecules"``, ``"fragments"``}
     Atom grouping for the calculations.
 
     The possible grouping options are the atom positions (in the case where
     ``grouping="atoms"``) or the center of mass of the specified grouping unit (in the
     case where ``grouping="residues"``, ``"segments"``, ``"molecules"`` or
     ``"fragments"``).""",  # noqa: E501
-)
+}
 """Dictionary containing the keys and the actual docstring used by :func:`scatterkit.lib.util.render_docs`.
 
     :meta hide-value:

diff --git a/src/scatterkit/lib/weights.py b/src/scatterkit/lib/weights.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)

diff --git a/src/scatterkit/rdfdiporder.py b/src/scatterkit/rdfdiporder.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python3
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)

diff --git a/src/scatterkit/saxs.py b/src/scatterkit/saxs.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)
@@ -215,11 +214,11 @@ def _single_frame(self) -> float:
                 structure_factors = structure_factors[nonzeros]
                 scattering_intensities = scattering_intensities[nonzeros]
 
-                histogram_kwargs = dict(
-                    a=scattering_vectors,
-                    bins=self.n_bins,
-                    range=(self.qmin, self.qmax),
-                )
+                histogram_kwargs = {
+                    "a": scattering_vectors,
+                    "bins": self.n_bins,
+                    "range": (self.qmin, self.qmax),
+                }
                 structure_factors, _ = np.histogram(
                     weights=structure_factors, **histogram_kwargs
                 )

diff --git a/tests/data/__init__.py b/tests/data/__init__.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python3
 """init file for datafiles."""
 # -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*-
 #

diff --git a/tests/lib/test_math.py b/tests/lib/test_math.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)
@@ -19,7 +18,7 @@
 import scatterkit.lib.util
 
 sys.path.append(str(Path(__file__).parents[1]))
-from data import WATER_GRO_NPT, WATER_TPR_NPT  # noqa: E402
+from data import WATER_GRO_NPT, WATER_TPR_NPT
 
 
 class Test_sfactor:

diff --git a/tests/lib/test_util.py b/tests/lib/test_util.py
@@ -1,4 +1,3 @@
-#!/usr/bin/env python
 #
 # Copyright (c) 2025 Authors and contributors
 # (see the AUTHORS.rst file for the full list of names)
@@ -34,12 +33,12 @@ def test_render_docs(doc, new_doc):
     def func():
         pass
 
-    DOC_DICT = dict(
-        TEST="test",
-        BLA="blu",
-        INNER="inner",
-        OUTER="desc with ${INNER}",
-    )
+    DOC_DICT = {
+        "TEST": "test",
+        "BLA": "blu",
+        "INNER": "inner",
+        "OUTER": "desc with ${INNER}",
+    }
 
     func.__doc__ = doc
     func_decorated = scatterkit.lib.util._render_docs(func, doc_dict=DOC_DICT)