From a182cc9fa90d783914871c8c5a7f571acaf38062 Mon Sep 17 00:00:00 2001
From: Quewakira <kira.fischer@tuhh.de>
Date: Wed, 20 May 2026 15:51:29 +0200
Subject: [PATCH 1/6] meaningful changelog

---
 CHANGELOG.rst | 44 ++++++++++++++++++++++++++------------------
 1 file changed, 26 insertions(+), 18 deletions(-)

diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index b094539..ccd1cf7 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -11,25 +11,33 @@ The rules for spectrakit's CHANGELOG file:
 
 .. inclusion-marker-changelog-start
 
-v0.0.5 (XXXX/XX/XX)
+v0.1.0 (2026/05/20)
 -------------------
 
-- Fix wrong angles in water models (!6)
-- Add CI, linting, and testing (!6)
-- Fix calculation of the number of particles from the density (!5)
-- Fixed a bug in calling SolvatePlanar (!3)
-- Fix pbc handling (!2)
-
-v0.0.4 (2023/04/14)
--------------------
-Henrik Jaeger
-
-- Add SolvatePlanar
-
-v0.0.3 (2022/11/02)
--------------------
-Henrik Jaeger
-
-- Initial version
+Initial release of spectrakit.
+
+- ReadTheDocs integration with Sphinx documentation (`#16`_).
+- Fixed magnitude and Kramers–Kronig sign conventions (`#16`_).
+- ``lib/math.py``: phase-correct, physical-units FFT wrappers ``FT``/``iFT``,
+  ``powerspectrum_from_timeseries``, and ``kramers_kronig`` (`#16`_).
+- ``lib/util.py``: ``bin()`` for logarithmic index-based averaging of arrays
+  (`#16`_).
+- ``lib/preprocessing.py``: ``hann_window()`` windowing helper (`#16`_).
+- Fixed zero-padding behaviour in the FFT to correctly handle segment
+  boundaries (`#10`_).
+- Standalone ``calculate_spectrum_from_dipole`` and
+  ``calculate_spectrum_from_current`` functions decoupled from the MDAnalysis
+  workflow, accepting pre-computed numpy arrays directly (`#6`_).
+- ``WienerKhinchin`` alternative analysis class for simpler single-segment
+  calculations without error estimation (`#6`_).
+- GitHub Actions CI pipeline (tests, lint, build, release) (`#1`_).
+- ``tox`` environments for tests, lint, formatting, build, and docs.
+- seperate spectrum code from maicos.
+- ``DielectricSpectrum`` MDAnalysis-based analysis class that computes the
+  frequency-dependent dielectric susceptibility from an MD trajectory using
+  segmented averaging (Welford online variance) and Fourier transforms.
+- Logarithmic frequency binning via ``bins``/``binafter``/``nobin`` parameters.
+- Kramers–Kronig reconstruction of the real part of the susceptibility from
+  the imaginary part via a Hilbert transform.
 
 .. inclusion-marker-changelog-end

From 85f88968a00c62d6067e5d64a68ef27e9021c2e9 Mon Sep 17 00:00:00 2001
From: Quewakira <kira.fischer@tuhh.de>
Date: Wed, 20 May 2026 15:56:56 +0200
Subject: [PATCH 2/6] rename to spectrumkit

---
 .github/ISSUE_TEMPLATE/Bug.md                 |  6 ++--
 .github/workflows/build.yml                   |  2 +-
 CHANGELOG.rst                                 |  5 ++--
 README.rst                                    | 28 +++++++++----------
 .../api-documentation/dielectricspectrum.rst  |  2 +-
 docs/src/api-documentation/lib/math.rst       |  2 +-
 docs/src/api-documentation/lib/util.rst       |  2 +-
 .../concepts-explanations/general-design.rst  |  2 +-
 docs/src/concepts-explanations/index.rst      |  2 +-
 docs/src/conf.py                              | 14 +++++-----
 examples/mdanalysis_workflow.py               |  2 +-
 pyproject.toml                                | 16 +++++------
 src/{spectrakit => spectrumkit}/__init__.py   |  2 +-
 .../dielectricspectrum.py                     |  4 +--
 src/{spectrakit => spectrumkit}/lib/math.py   |  0
 .../lib/preprocessing.py                      |  0
 src/{spectrakit => spectrumkit}/lib/util.py   |  0
 tests/lib/test_math.py                        | 12 ++++----
 tests/tests.py                                |  2 +-
 tox.ini                                       | 10 +++----
 20 files changed, 57 insertions(+), 56 deletions(-)
 rename src/{spectrakit => spectrumkit}/__init__.py (86%)
 rename src/{spectrakit => spectrumkit}/dielectricspectrum.py (99%)
 rename src/{spectrakit => spectrumkit}/lib/math.py (100%)
 rename src/{spectrakit => spectrumkit}/lib/preprocessing.py (100%)
 rename src/{spectrakit => spectrumkit}/lib/util.py (100%)

diff --git a/.github/ISSUE_TEMPLATE/Bug.md b/.github/ISSUE_TEMPLATE/Bug.md
index 169d075..de38271 100644
--- a/.github/ISSUE_TEMPLATE/Bug.md
+++ b/.github/ISSUE_TEMPLATE/Bug.md
@@ -20,14 +20,14 @@ What happened instead. Add as much detail as you can. Include (copy and paste) s
 **Code to reproduce the behavior**
 
 <!--
-Show us how to reproduce the failiure. If you can, use trajectory files from the test data folder in `tests/data` or `https://github.com/maicos-devel/spectrakit/tree/main/tests/data`
+Show us how to reproduce the failiure. If you can, use trajectory files from the test data folder in `tests/data` or `https://github.com/maicos-devel/spectrumkit/tree/main/tests/data`
 
 You can also attach (small) files to the section below or add URLs where to download an archive with all necessary files.
 
 Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible.
 
 ``` python
-import spectrakit
+import spectrumkit
 
 ....
 
@@ -39,7 +39,7 @@ import spectrakit
 <!--
 Please complete the following information to help us understand the issue better.
 
-- Which version are you using? (run `python -c "import spectrakit; print(spectrakit.__version__)"`)
+- Which version are you using? (run `python -c "import spectrumkit; print(spectrumkit.__version__)"`)
 - Which version of Python (`python -V`)?
 - Which operating system?
 ---
\ No newline at end of file
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 10e05d1..b72d055 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -48,7 +48,7 @@ jobs:
     runs-on: ubuntu-latest
     environment:
       name: pypi
-      url: https://pypi.org/project/spectrakit
+      url: https://pypi.org/project/spectrumkit
     permissions:
       id-token: write
       contents: write
diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index ccd1cf7..badfd68 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -1,7 +1,7 @@
 CHANGELOG file
 --------------
 
-The rules for spectrakit's CHANGELOG file:
+The rules for spectrumkit's CHANGELOG file:
 
 - entries are sorted newest-first.
 - summarize sets of changes (don't reproduce every git log comment here).
@@ -14,8 +14,9 @@ The rules for spectrakit's CHANGELOG file:
 v0.1.0 (2026/05/20)
 -------------------
 
-Initial release of spectrakit.
+Initial release of spectrumkit.
 
+- rename spectrakit to spectrumkit.
 - ReadTheDocs integration with Sphinx documentation (`#16`_).
 - Fixed magnitude and Kramers–Kronig sign conventions (`#16`_).
 - ``lib/math.py``: phase-correct, physical-units FFT wrappers ``FT``/``iFT``,
diff --git a/README.rst b/README.rst
index ed83576..e91a102 100644
--- a/README.rst
+++ b/README.rst
@@ -1,28 +1,28 @@
-Spectrakit
-==========
+Spectrumkit
+===========
 
 |tests| |codecov| |docs-stable| |docs-latest| |mdanalysis|
 
 .. inclusion-readme-intro-start
 
-**Spectrakit** is an object-oriented python toolkit for analysing the dielectric spectrum of
+**Spectrumkit** is an object-oriented python toolkit for analysing the dielectric spectrum of
 fluids from molecular simulations. Combined with MDAnalysis_,
-Spectrakit can be used to extract dielectric spectrum data from trajectory files,
-including LAMMPS, GROMACS, CHARMM or NAMD data. Spectrakit is open source and is
+Spectrumkit can be used to extract dielectric spectrum data from trajectory files,
+including LAMMPS, GROMACS, CHARMM or NAMD data. Spectrumkit is open source and is
 released under the GNU general public license v3.0.
 
-Spectrakit is a tool for beginners of molecular simulations with no prior Python experience.
-For these users Spectrakit provides a descriptive command line interface. Also experienced
+Spectrumkit is a tool for beginners of molecular simulations with no prior Python experience.
+For these users Spectrumkit provides a descriptive command line interface. Also experienced
 users can use the Python API for their day to day analysis.
 
-Spectrakit is maintained by the MAICoS developer team.
-Keep up to date with Spectrakit news by following us on Twitter_. If you find an issue, you
+Spectrumkit is maintained by the MAICoS developer team.
+Keep up to date with Spectrumkit news by following us on Twitter_. If you find an issue, you
 can report it on GitHub_. You can also join the developer team on Discord_ to discuss
 possible improvements and usages of Scatterkit.
 
 .. _`MDAnalysis`: https://www.mdanalysis.org
 .. _`Twitter`: https://twitter.com/maicos_analysis
-.. _`GitHub`: https://github.com/maicos-devel/spectrakit
+.. _`GitHub`: https://github.com/maicos-devel/spectrumkit
 .. _`Discord`: https://discord.gg/mnrEQWVAed
 
 .. inclusion-readme-intro-end
@@ -33,7 +33,7 @@ Documentation
 For details, tutorials, and examples, visit our official `documentation`_. We also
 provide the `latest documentation`_ for the current development version of Scatterkit.
 
-.. _`documentation`: https://maicos-devel.github.io/spectrakit
+.. _`documentation`: https://maicos-devel.github.io/spectrumkit
 .. _`latest documentation`: https://maicos-devel.github.io/scatterkit/latest
 
 .. inclusion-readme-installation-start
@@ -41,9 +41,9 @@ provide the `latest documentation`_ for the current development version of Scatt
 Installation
 ============
 
-Install Spectrakit using `pip`_::
+Install Spectrumkit using `pip`_::
 
-    pip install spectrakit
+    pip install spectrumkit
 
 .. _`pip`: https://pip.pypa.io
 
@@ -54,7 +54,7 @@ List of Analysis Modules
 
 .. inclusion-marker-modules-start
 
-Currently, Spectrakit supports the following analysis modules (alphabetically):
+Currently, Spectrumkit supports the following analysis modules (alphabetically):
 
 .. list-table::
    :widths: 25 50
diff --git a/docs/src/api-documentation/dielectricspectrum.rst b/docs/src/api-documentation/dielectricspectrum.rst
index 50a4ba3..b946b01 100644
--- a/docs/src/api-documentation/dielectricspectrum.rst
+++ b/docs/src/api-documentation/dielectricspectrum.rst
@@ -3,7 +3,7 @@
 DielectricSpectrum Module
 #########################
 
-.. automodule:: spectrakit.dielectricspectrum
+.. automodule:: spectrumkit.dielectricspectrum
     :members:
     :undoc-members:
     :show-inheritance:
diff --git a/docs/src/api-documentation/lib/math.rst b/docs/src/api-documentation/lib/math.rst
index c170fb2..2edcf7f 100644
--- a/docs/src/api-documentation/lib/math.rst
+++ b/docs/src/api-documentation/lib/math.rst
@@ -3,7 +3,7 @@
 Mathematical helper functions
 #############################
 
-.. automodule:: spectrakit.lib.math
+.. automodule:: spectrumkit.lib.math
     :members:
     :undoc-members:
     :show-inheritance:
diff --git a/docs/src/api-documentation/lib/util.rst b/docs/src/api-documentation/lib/util.rst
index 4dd41e1..28fc685 100644
--- a/docs/src/api-documentation/lib/util.rst
+++ b/docs/src/api-documentation/lib/util.rst
@@ -3,7 +3,7 @@
 General helper functions
 ########################
 
-.. automodule:: spectrakit.lib.util
+.. automodule:: spectrumkit.lib.util
     :members:
     :undoc-members:
     :show-inheritance:
diff --git a/docs/src/concepts-explanations/general-design.rst b/docs/src/concepts-explanations/general-design.rst
index c687b48..0876bfc 100644
--- a/docs/src/concepts-explanations/general-design.rst
+++ b/docs/src/concepts-explanations/general-design.rst
@@ -9,5 +9,5 @@ Foundation
 ----------
 
 .. image:: ../_static/flowchart.svg
-   :alt: UML chart of the spectrakit design
+   :alt: UML chart of the spectrumkit design
    :align: center
diff --git a/docs/src/concepts-explanations/index.rst b/docs/src/concepts-explanations/index.rst
index 251b442..eefdee6 100644
--- a/docs/src/concepts-explanations/index.rst
+++ b/docs/src/concepts-explanations/index.rst
@@ -3,7 +3,7 @@
 Concepts & explanations
 =======================
 
-This section provides the theory and explains the general design of spectrakit.
+This section provides the theory and explains the general design of spectrumkit.
 
 .. toctree::
     :maxdepth: 1
diff --git a/docs/src/conf.py b/docs/src/conf.py
index 7b984e8..18bd71b 100644
--- a/docs/src/conf.py
+++ b/docs/src/conf.py
@@ -17,7 +17,7 @@
 from pathlib import Path
 
 # -- Path setup --------------------------------------------------------------
-import spectrakit
+import spectrumkit
 
 ROOT = Path("../../")
 
@@ -27,8 +27,8 @@
     project_dict = tomllib.load(fp)["project"]
 
 project = project_dict["name"]
-author = spectrakit.__authors__
-version = spectrakit.__version__
+author = spectrumkit.__authors__
+version = spectrumkit.__version__
 copyright = f"{datetime.now().date().year}, {author}"
 
 # -- General configuration ---------------------------------------------------
@@ -60,8 +60,8 @@
     "filename_pattern": r"\.py",
     "gallery_dirs": ["generated_examples"],
     "min_reported_time": 60,
-    "prefer_full_module": ["spectrakit"],
-    "reference_url": {"spectrakit": None},
+    "prefer_full_module": ["spectrumkit"],
+    "reference_url": {"spectrumkit": None},
     "remove_config_comments": True,
 }
 
@@ -94,7 +94,7 @@
 # -- Options for HTML output -------------------------------------------------
 
 html_theme = "furo"
-html_title = "spectrakit"
+html_title = "spectrumkit"
 # html_favicon = "../static/logo.ico"
 # html_static_path = ["../static"]
 
@@ -123,7 +123,7 @@
 
 # -- Options for HTMLHelp output ---------------------------------------------
 
-htmlhelp_basename = "spectrakitdoc"
+htmlhelp_basename = "spectrumkitdoc"
 
 
 # -- Extension configuration -------------------------------------------------
diff --git a/examples/mdanalysis_workflow.py b/examples/mdanalysis_workflow.py
index 98a1225..bb1d318 100644
--- a/examples/mdanalysis_workflow.py
+++ b/examples/mdanalysis_workflow.py
@@ -11,7 +11,7 @@
 """
 
 import MDAnalysis as mda
-from spectrakit import DielectricSpectrum
+from spectrumkit import DielectricSpectrum
 
 # %%
 #
diff --git a/pyproject.toml b/pyproject.toml
index 68309dc..5f9cd14 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -8,7 +8,7 @@ requires = [
 build-backend = "setuptools.build_meta"
 
 [project]
-name = "spectrakit"
+name = "spectrumkit"
 description = "Compute spectra from MD simulation data"
 authors = [{name = "MAICoS Developer Team"}]
 maintainers = [
@@ -45,13 +45,13 @@ dynamic = ["version"]
 examples = ["matplotlib"]
 
 [project.urls]
-homepage = "https://github.com/maicos-devel/spectrakit"
-repository = "https://github.com/maicos-devel/spectrakit"
-issues = "https://github.com/maicos-devel/spectrakit/issues"
+homepage = "https://github.com/maicos-devel/spectrumkit"
+repository = "https://github.com/maicos-devel/spectrumkit"
+issues = "https://github.com/maicos-devel/spectrumkit/issues"
 
 [tool.check-manifest]
 # ignore files missing in VCS
-ignore = ["src/spectrakit/_version.py", "docs/src/sg_execution_times.rst"]
+ignore = ["src/spectrumkit/_version.py", "docs/src/sg_execution_times.rst"]
 
 [tool.mypy]
 exclude = ["docs/src/examples"]
@@ -59,7 +59,7 @@ follow_imports = 'skip'
 ignore_missing_imports = true
 
 [tool.coverage.paths]
-source = ["src/spectrakit", "*/site-packages"]
+source = ["src/spectrumkit", "*/site-packages"]
 
 [tool.coverage.report]
 skip_covered = true
@@ -118,7 +118,7 @@ ignore = [
 ]
 
 [tool.ruff.lint.isort]
-known-first-party = ["spectrakit"]
+known-first-party = ["spectrumkit"]
 
 [tool.ruff.format]
 docstring-code-format = true
@@ -127,4 +127,4 @@ docstring-code-format = true
 where = ["src"]
 
 [tool.setuptools_scm]
-version_file = "src/spectrakit/_version.py"
+version_file = "src/spectrumkit/_version.py"
diff --git a/src/spectrakit/__init__.py b/src/spectrumkit/__init__.py
similarity index 86%
rename from src/spectrakit/__init__.py
rename to src/spectrumkit/__init__.py
index 299595a..d965690 100644
--- a/src/spectrakit/__init__.py
+++ b/src/spectrumkit/__init__.py
@@ -1,4 +1,4 @@
-"""spectrakit: Compute spectra from MD simulation data."""
+"""spectrumkit: Compute spectra from MD simulation data."""
 
 __authors__ = "MAICoS Developer Team"
 
diff --git a/src/spectrakit/dielectricspectrum.py b/src/spectrumkit/dielectricspectrum.py
similarity index 99%
rename from src/spectrakit/dielectricspectrum.py
rename to src/spectrumkit/dielectricspectrum.py
index 1f25b1e..efc49ac 100755
--- a/src/spectrakit/dielectricspectrum.py
+++ b/src/spectrumkit/dielectricspectrum.py
@@ -21,13 +21,13 @@
     render_docs,
 )
 
-from spectrakit.lib.math import (
+from spectrumkit.lib.math import (
     FT,
     iFT,
     kramers_kronig,
     powerspectrum_from_timeseries,
 )
-from spectrakit.lib.util import bin
+from spectrumkit.lib.util import bin
 
 logger = logging.getLogger(__name__)
 
diff --git a/src/spectrakit/lib/math.py b/src/spectrumkit/lib/math.py
similarity index 100%
rename from src/spectrakit/lib/math.py
rename to src/spectrumkit/lib/math.py
diff --git a/src/spectrakit/lib/preprocessing.py b/src/spectrumkit/lib/preprocessing.py
similarity index 100%
rename from src/spectrakit/lib/preprocessing.py
rename to src/spectrumkit/lib/preprocessing.py
diff --git a/src/spectrakit/lib/util.py b/src/spectrumkit/lib/util.py
similarity index 100%
rename from src/spectrakit/lib/util.py
rename to src/spectrumkit/lib/util.py
diff --git a/tests/lib/test_math.py b/tests/lib/test_math.py
index 56affac..3fa00c7 100644
--- a/tests/lib/test_math.py
+++ b/tests/lib/test_math.py
@@ -11,14 +11,14 @@
 import pytest
 from numpy.testing import assert_allclose
 
-import spectrakit
+import spectrumkit
 
 
 def test_FT():
     """Tests for the Fourier transform."""
     x = np.linspace(-np.pi, np.pi, 500)
     sin = np.sin(5 * x)
-    t, sin_FT = spectrakit.lib.math.FT(x, sin)
+    t, sin_FT = spectrumkit.lib.math.FT(x, sin)
     assert_allclose(abs(t[np.argmax(sin_FT)]), 5, rtol=1e-2)
 
 
@@ -29,15 +29,15 @@ def test_FT_unequal_spacing():
     sin = np.sin(5 * t)
     match = "Time series is not equally spaced."
     with pytest.raises(ValueError, match=match):
-        spectrakit.lib.math.FT(t, sin)
+        spectrumkit.lib.math.FT(t, sin)
 
 
 def test_iFT():
     """Tests for the inverse Fourier transform."""
     x = np.linspace(-np.pi, np.pi, 500)
     sin = np.sin(5 * x)
-    t, sin_FT = spectrakit.lib.math.FT(x, sin)
-    sin_new = spectrakit.lib.math.iFT(t, sin_FT, indvar=False)
+    t, sin_FT = spectrumkit.lib.math.FT(x, sin)
+    sin_new = spectrumkit.lib.math.iFT(t, sin_FT, indvar=False)
     # Shift to positive y domain to avoid comparing 0
     assert_allclose(2 + sin, 2 + sin_new.real, rtol=1e-1)
 
@@ -49,4 +49,4 @@ def test_iFT_unequal_spacing():
     sin = np.sin(5 * t)
     match = "Frequency series is not equally spaced."
     with pytest.raises(ValueError, match=match):
-        spectrakit.lib.math.iFT(t, sin)
+        spectrumkit.lib.math.iFT(t, sin)
diff --git a/tests/tests.py b/tests/tests.py
index 56c7e84..bae86a5 100644
--- a/tests/tests.py
+++ b/tests/tests.py
@@ -15,7 +15,7 @@
 import pytest
 from numpy.testing import assert_allclose
 
-from spectrakit import DielectricSpectrum, calculate_spectrum_from_dipole
+from spectrumkit import DielectricSpectrum, calculate_spectrum_from_dipole
 
 sys.path.append(str(Path(__file__).parents[1]))
 from data import WATER_TPR_NPT, WATER_TRR_NPT  # noqa: E402
diff --git a/tox.ini b/tox.ini
index 23cf932..0f73e6a 100644
--- a/tox.ini
+++ b/tox.ini
@@ -40,7 +40,7 @@ commands =
     pytest {posargs}
 
     # Run documentation tests on all Python files and the README.rst
-    ; pytest --doctest-modules --pyargs spectrakit
+    ; pytest --doctest-modules --pyargs spectrumkit
 
 [testenv:lint]
 description = Run linters and type checks
@@ -81,10 +81,10 @@ commands =
     twine check dist/*.tar.gz dist/*.whl
     check-manifest {toxinidir}
     # Workaround using shells since tox does not support wildcards
-    linux: bash -c "python -m pip install --force-reinstall dist/spectrakit-*.tar.gz"
-    linux: bash -c "python -m pip install --force-reinstall dist/spectrakit-*.whl"
-    macos: zsh -c "python -m pip install --force-reinstall dist/spectrakit-*.tar.gz"
-    macos: zsh -c "python -m pip install --force-reinstall dist/spectrakit-*.whl"
+    linux: bash -c "python -m pip install --force-reinstall dist/spectrumkit-*.tar.gz"
+    linux: bash -c "python -m pip install --force-reinstall dist/spectrumkit-*.whl"
+    macos: zsh -c "python -m pip install --force-reinstall dist/spectrumkit-*.tar.gz"
+    macos: zsh -c "python -m pip install --force-reinstall dist/spectrumkit-*.whl"
     windows: foreach ($i in ls dist\*.tar.gz) \{pip install --force-reinstall $i\}
     windows: foreach ($i in ls dist\*.whl) \{pip install --force-reinstall $i\}
 

From 317553c58ab5d92ba324476bb7619b745c6640df Mon Sep 17 00:00:00 2001
From: Quewakira <kira.fischer@tuhh.de>
Date: Wed, 20 May 2026 15:59:03 +0200
Subject: [PATCH 3/6] add PR number to changelog

---
 CHANGELOG.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index badfd68..986e828 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -16,7 +16,7 @@ v0.1.0 (2026/05/20)
 
 Initial release of spectrumkit.
 
-- rename spectrakit to spectrumkit.
+- rename spectrakit to spectrumkit (`#19`_).
 - ReadTheDocs integration with Sphinx documentation (`#16`_).
 - Fixed magnitude and Kramers–Kronig sign conventions (`#16`_).
 - ``lib/math.py``: phase-correct, physical-units FFT wrappers ``FT``/``iFT``,

From 8df0892fdf05a46e8e0d141a1c14dccc4fa1120a Mon Sep 17 00:00:00 2001
From: Quewakira <kira.fischer@tuhh.de>
Date: Wed, 20 May 2026 16:16:36 +0200
Subject: [PATCH 4/6] changes spectrakit to spectrumkit in the docs

---
 .github/workflows/readthedocs-link.yml        |  2 +-
 .../analysis-modules/dielectricspectrum.rst   |  2 +-
 docs/src/analysis-modules/index.rst           |  4 ++--
 docs/src/get-started/index.rst                |  4 ++--
 .../{spectrakit.rst => spectrumkit.rst}       |  4 ++--
 docs/src/get-started/usage-python.rst         |  4 ++--
 docs/src/index.rst                            | 22 +++++++++----------
 examples/README.rst                           |  4 ++--
 8 files changed, 23 insertions(+), 23 deletions(-)
 rename docs/src/get-started/{spectrakit.rst => spectrumkit.rst} (86%)

diff --git a/.github/workflows/readthedocs-link.yml b/.github/workflows/readthedocs-link.yml
index 4346fd7..c185915 100644
--- a/.github/workflows/readthedocs-link.yml
+++ b/.github/workflows/readthedocs-link.yml
@@ -14,4 +14,4 @@ jobs:
     steps:
       - uses: readthedocs/actions/preview@v1
         with:
-          project-slug: spectrakit
+          project-slug: spectrumkit
diff --git a/docs/src/analysis-modules/dielectricspectrum.rst b/docs/src/analysis-modules/dielectricspectrum.rst
index 7c9aac0..081c39d 100755
--- a/docs/src/analysis-modules/dielectricspectrum.rst
+++ b/docs/src/analysis-modules/dielectricspectrum.rst
@@ -3,7 +3,7 @@
 DielectricSpectrum
 ##################
 
-.. autoclass:: spectrakit.DielectricSpectrum
+.. autoclass:: spectrumkit.DielectricSpectrum
     :members: +run, save
     :undoc-members:
     :show-inheritance:
diff --git a/docs/src/analysis-modules/index.rst b/docs/src/analysis-modules/index.rst
index 1a3a0bb..a33248e 100644
--- a/docs/src/analysis-modules/index.rst
+++ b/docs/src/analysis-modules/index.rst
@@ -3,13 +3,13 @@
 Analysis modules
 ################
 
-This is a list of all analysis modules provided by Spectrakit. Note that we do not have an
+This is a list of all analysis modules provided by Spectrumkit. Note that we do not have an
 example section for each module. Instead, we refer to :ref:`userdoc-how-to`.
 Once you understand the basic structure taught there, you can
 work with all modules. If not, feel free to raise an issue in GitHub_ or ask us on
 Discord_.
 
-.. _`GitHub`: https://github.com/maicos-devel/spectrakit/issues
+.. _`GitHub`: https://github.com/maicos-devel/spectrumkit/issues
 .. _`Discord`: https://discord.gg/mnrEQWVAed
 
 .. toctree::
diff --git a/docs/src/get-started/index.rst b/docs/src/get-started/index.rst
index b3b849d..c20cb71 100644
--- a/docs/src/get-started/index.rst
+++ b/docs/src/get-started/index.rst
@@ -3,12 +3,12 @@
 Getting started
 ===============
 
-This sections describes Spectrakit, how to install it, and its most basic commands.
+This sections describes Spectrumkit, how to install it, and its most basic commands.
 
 .. toctree::
     :maxdepth: 0
 
-    spectrakit
+    spectrumkit
     installation
     usage-python
     units
diff --git a/docs/src/get-started/spectrakit.rst b/docs/src/get-started/spectrumkit.rst
similarity index 86%
rename from docs/src/get-started/spectrakit.rst
rename to docs/src/get-started/spectrumkit.rst
index 18e7b33..927661d 100644
--- a/docs/src/get-started/spectrakit.rst
+++ b/docs/src/get-started/spectrumkit.rst
@@ -1,5 +1,5 @@
-What is Spectrakit
-==================
+What is Spectrumkit
+===================
 
 .. include:: ../../../README.rst
    :start-after: inclusion-readme-intro-start
diff --git a/docs/src/get-started/usage-python.rst b/docs/src/get-started/usage-python.rst
index c883491..88fa041 100644
--- a/docs/src/get-started/usage-python.rst
+++ b/docs/src/get-started/usage-python.rst
@@ -1,11 +1,11 @@
 Usage - Python Interpreter
 ==========================
 
-To use Spectrakit using the Python interpreter see
+To use Spectrumkit using the Python interpreter see
 
 - the How-To: :ref:`howto-mdanalysis-workflow`,
 - or the `MAICoS tutorial`_, for a more basic introduction.
-  Spectrakit follows the same principles as MAICoS,
+  Spectrumkit follows the same principles as MAICoS,
   the Molecular Analysis for Interfacial and Confined Systems toolkit.
 
 .. _MAICOS tutorial:
diff --git a/docs/src/index.rst b/docs/src/index.rst
index ef27cfc..44ab483 100644
--- a/docs/src/index.rst
+++ b/docs/src/index.rst
@@ -1,7 +1,7 @@
-Spectrakit Documentation
-========================
+Spectrumkit Documentation
+=========================
 
-This documentation covers everything you need to know about Spectrakit.
+This documentation covers everything you need to know about Spectrumkit.
 There are five sections:
 
 - :ref:`userdoc-get-started`
@@ -10,31 +10,31 @@ There are five sections:
 - :ref:`userdoc_api-documentation`
 - :ref:`userdoc-concepts-explanations`
 
-If you are new to Spectrakit, we recommend starting with the :ref:`userdoc-get-started`
+If you are new to Spectrumkit, we recommend starting with the :ref:`userdoc-get-started`
 section.
 
 Getting started
 ---------------
-The :ref:`userdoc-get-started` section is for Spectrakit beginners. It will help you install
-and familiarize yourself with Spectrakit and its approach to analyse molecular dynamics
+The :ref:`userdoc-get-started` section is for Spectrumkit beginners. It will help you install
+and familiarize yourself with Spectrumkit and its approach to analyse molecular dynamics
 simulations.
 
 How-to guides
 -------------
-The :ref:`userdoc-how-to` section is for Spectrakit intermediate and advanced users. It
+The :ref:`userdoc-how-to` section is for Spectrumkit intermediate and advanced users. It
 contains guides taking you through series of steps involved in addressing key problems
-and special use-cases in Spectrakit.
+and special use-cases in Spectrumkit.
 
 Analysis Modules
 ----------------
-The :ref:`userdoc-analysis-modules` section is for Spectrakit for intermediate users, it
-contains technical references and parameter list for each Spectrakit module. Even more
+The :ref:`userdoc-analysis-modules` section is for Spectrumkit for intermediate users, it
+contains technical references and parameter list for each Spectrumkit module. Even more
 advanced API documentation of all underlying *functions* and *classes* is described in
 :ref:`userdoc_api-documentation`.
 
 API Documentation
 -----------------
-The :ref:`userdoc_api-documentation` section is for Spectrakit for advanced users, it
+The :ref:`userdoc_api-documentation` section is for Spectrumkit for advanced users, it
 contains technical references and parameter list for the APIs behind the library. It
 describes the various functionalities provided by Scatterkit. You can always refer to this
 section to learn more about classes, functions, modules, and other aspects of Scatterkit
diff --git a/examples/README.rst b/examples/README.rst
index 23e9ff4..b00184c 100644
--- a/examples/README.rst
+++ b/examples/README.rst
@@ -4,7 +4,7 @@ How-to guides
 =============
 
 Like a cooking recipe, How-to guides help you solve key problems and use cases. If you
-are a total spectrakit beginner, you should start with the :ref:`userdoc-get-started`
+are a total spectrumkit beginner, you should start with the :ref:`userdoc-get-started`
 section. Otherwise this section consists of introductory examples and examples
 demonstrating specific features of scatterkit using its Python API.
 
@@ -12,4 +12,4 @@ For running the examples install scatterkit with the ``examples`` optional depen
 
 .. code-block:: bash
 
-    pip install spectrakit[examples]
+    pip install spectrumkit[examples]

From 4d3d51daeaad5f60101534f3b7497686ad54b825 Mon Sep 17 00:00:00 2001
From: Quewakira <kira.fischer@tuhh.de>
Date: Wed, 20 May 2026 16:25:17 +0200
Subject: [PATCH 5/6] changed PR numbers in changelog

---
 CHANGELOG.rst | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index 986e828..2e42f81 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -16,22 +16,22 @@ v0.1.0 (2026/05/20)
 
 Initial release of spectrumkit.
 
-- rename spectrakit to spectrumkit (`#19`_).
-- ReadTheDocs integration with Sphinx documentation (`#16`_).
-- Fixed magnitude and Kramers–Kronig sign conventions (`#16`_).
+- rename spectrakit to spectrumkit (#19).
+- ReadTheDocs integration with Sphinx documentation (#16).
+- Fixed magnitude and Kramers–Kronig sign conventions (#16).
 - ``lib/math.py``: phase-correct, physical-units FFT wrappers ``FT``/``iFT``,
-  ``powerspectrum_from_timeseries``, and ``kramers_kronig`` (`#16`_).
+  ``powerspectrum_from_timeseries``, and ``kramers_kronig`` (#16).
 - ``lib/util.py``: ``bin()`` for logarithmic index-based averaging of arrays
-  (`#16`_).
-- ``lib/preprocessing.py``: ``hann_window()`` windowing helper (`#16`_).
+  (#16).
+- ``lib/preprocessing.py``: ``hann_window()`` windowing helper (#16).
 - Fixed zero-padding behaviour in the FFT to correctly handle segment
-  boundaries (`#10`_).
+  boundaries (#10).
 - Standalone ``calculate_spectrum_from_dipole`` and
   ``calculate_spectrum_from_current`` functions decoupled from the MDAnalysis
-  workflow, accepting pre-computed numpy arrays directly (`#6`_).
+  workflow, accepting pre-computed numpy arrays directly (#6).
 - ``WienerKhinchin`` alternative analysis class for simpler single-segment
-  calculations without error estimation (`#6`_).
-- GitHub Actions CI pipeline (tests, lint, build, release) (`#1`_).
+  calculations without error estimation (#6).
+- GitHub Actions CI pipeline (tests, lint, build, release) (#1).
 - ``tox`` environments for tests, lint, formatting, build, and docs.
 - seperate spectrum code from maicos.
 - ``DielectricSpectrum`` MDAnalysis-based analysis class that computes the

From fb5fc1d04d8bd5cb2d40101ffea1cdd6dfc649c4 Mon Sep 17 00:00:00 2001
From: Quewakira <kira.fischer@tuhh.de>
Date: Wed, 20 May 2026 16:27:23 +0200
Subject: [PATCH 6/6] changelog, docs

---
 CHANGELOG.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index 2e42f81..7add0f2 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -17,7 +17,7 @@ v0.1.0 (2026/05/20)
 Initial release of spectrumkit.
 
 - rename spectrakit to spectrumkit (#19).
-- ReadTheDocs integration with Sphinx documentation (#16).
+- documentation (#18).
 - Fixed magnitude and Kramers–Kronig sign conventions (#16).
 - ``lib/math.py``: phase-correct, physical-units FFT wrappers ``FT``/``iFT``,
   ``powerspectrum_from_timeseries``, and ``kramers_kronig`` (#16).