hejamu · May 20, 2026 · May 20, 2026 · May 20, 2026 · May 20, 2026 · May 20, 2026
diff --git 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?
 ---
diff --git 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/.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/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).
@@ -11,25 +11,34 @@ 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 spectrumkit.
+
+- rename spectrakit to spectrumkit (#19).
+- 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).
+- ``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
diff --git 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
@@ -33,17 +33,17 @@ 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
 
 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/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
@@ -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/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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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/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 → docs/src/get-started/spectrumkit.rst b/docs/src/get-started/spectrakit.rst → 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
@@ -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
@@ -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
@@ -4,12 +4,12 @@ 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.
 
 For running the examples install scatterkit with the ``examples`` optional dependencies.
 
 .. code-block:: bash
 
-    pip install spectrakit[examples]
+    pip install spectrumkit[examples]