diff --git a/CHANGELOG.md b/CHANGELOG.md index 85cf6e3..65e5f97 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,11 +7,25 @@ and [Element](https://github.com/vector-im/element-android) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## [Unreleased] + + +## [0.5.0] - 2025-11-11 +### API changes warning ⚠️: +- The `kmedoids` clustering mode has been deprecated and removed. Users should use `CPM`, `modularity`, or `linkage` modes instead. +- Dropped Python 3.8 support +- Removed `scikit-learn-extra` dependency (was used for k-medoids clustering) +- Switched to numpy 2.x (minimum version is now `numpy>=2.0.0`) + ### Added Features and Improvements 🙌: - Added trogon terminal user interface for easier usage of CI +- Added support for Python 3.12, 3.13, and 3.14 + +### Bugfix 🐛: +- Fixed matplotlib plotting error in CLI (typo: `vim` → `vmin`), fixing [#28](/../../issues/28) ### Other changes: - Fixed minor issues in docs +- Updated copyright year to 2024 in source files ### Bugfix 🐛: - Fix broken documentation by increasing Python version @@ -168,7 +182,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Initial release -[Unreleased]: https://github.com/moldyn/MoSAIC/compare/v0.4.1...main +[Unreleased]: https://github.com/moldyn/MoSAIC/compare/v0.5.0...main +[0.5.0]: https://github.com/moldyn/MoSAIC/compare/v0.4.1...v0.5.0 [0.4.1]: https://github.com/moldyn/MoSAIC/compare/v0.4.0...v0.4.1 [0.4.0]: https://github.com/moldyn/MoSAIC/compare/v0.3.2...v0.4.0 [0.3.2]: https://github.com/moldyn/MoSAIC/compare/v0.3.1...v0.3.2 diff --git a/CITATION.cff b/CITATION.cff index 18ef09a..c379be5 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -5,7 +5,7 @@ authors: family-names: "Nagel" orcid: "https://orcid.org/0000-0002-2863-2646" title: "MoSAIC: Molecular Systems Automated Identification of Cooperativity" -version: 0.2.1 +version: 0.5.0 url: "https://moldyn.github.io/MoSAIC" preferred-citation: type: article diff --git a/README.md b/README.md index 11f7d88..21917d6 100644 --- a/README.md +++ b/README.md @@ -102,11 +102,11 @@ The module brings a rich CI using [click](https://click.palletsprojects.com). Ea $ python -m mosaic Usage: python -m mosaic [OPTIONS] COMMAND [ARGS]... - MoSAIC motion v0.4.1 + MoSAIC motion v0.5.0 Molecular systems automated identification of collective motion, is a correlation based feature selection framework for MD data. - Copyright (c) 2021-2023, Georg Diez and Daniel Nagel + Copyright (c) 2021-2025, Georg Diez and Daniel Nagel Options: --help Show this message and exit. @@ -162,7 +162,7 @@ sim.fit(X) # Cluster matrix clust = mosaic.Clustering( - mode='CPM', # or 'modularity + mode='CPM', # or 'modularity', 'linkage' ) clust.fit(sim.matrix_) diff --git a/docs/faq.md b/docs/faq.md index 1b3e7df..c8e712e 100644 --- a/docs/faq.md +++ b/docs/faq.md @@ -37,6 +37,10 @@ Yes, simply use the `score` method implemented in the `Clustering` class. This is still possible if you switch to the version 0.3.2. We removed that feature in newer versions. +### What happened to the k-medoids clustering mode? +The k-medoids clustering mode (`mode='kmedoids'`) has been deprecated and removed in version 0.5.0. We recommend using one of the following clustering modes instead: `CPM`, `modularity`, or `linkage`. These modes provide more robust and efficient clustering capabilities for correlation-based feature selection. + + ### Feature X is missing If you believe that a crucial functionality/method is missing, feel free to [open an issue](https://github.com/moldyn/MoSAIC/issues) and describe the missing functionality and why it should be added. Alternatively, you can implement it yourself and create a PR to add it to this package, see [contributing guide](../contributing). diff --git a/setup.py b/setup.py index 85bd83b..ae7d952 100644 --- a/setup.py +++ b/setup.py @@ -58,7 +58,7 @@ def remove_gh_dark_mode_only_tags(text, tag='#gh-dark-mode-only'): # This call to setup() does all the work setuptools.setup( name='mosaic-clustering', - version='0.4.1', + version='0.5.0', description='Correlation based feature selection for MD data', long_description=README, long_description_content_type='text/markdown', diff --git a/src/mosaic/__init__.py b/src/mosaic/__init__.py index 5e5fc9e..91125c0 100644 --- a/src/mosaic/__init__.py +++ b/src/mosaic/__init__.py @@ -30,8 +30,8 @@ class that enables the calculation of similarity measures based on different - [**clustering**][mosaic.clustering] This submodule is the most central component of MoSAIC that offers various techniques for analyzing similarity matrices. It provides different modes for clustering a correlation matrix, -including the Leiden algorithm with different objective functions, -linkage clustering, and k-medoids, and supports both weighted and unweighted, +including the Leiden algorithm with different objective functions +and linkage clustering, and supports both weighted and unweighted, as well as full and sparse graphs. The resulting clusters and labels can be accessed through the attributes of the class. @@ -60,4 +60,4 @@ class that enables the calculation of similarity measures based on different from .similarity import Similarity -__version__ = '0.4.1' +__version__ = '0.5.0'