Release v0.3.0

[DomFijan]

Release v0.3.0 - 10/20/2023

Breaking changes

• WaterClustering Class Update: Changed input parameters. All options, including method and clustering algorithm, are now set during the class creation.
• Unified Output Format: Output now streamlined into a single file. This file includes all clustering options and details of conserved waters, such as coordinates and types.
• New Run Method: Added Run method capable of executing all three methods: single clustering, MSRC, and quick MSRC.
• Restarting Methods Overhaul: Methods have been revamped to align with the new output structure.
• Results Reading Methods Update: Adjusted to be compatible with the new output format.

Added

• Added support for python 3.12
• CWS uses HDBSCAN from scikit-learn now
• New visualization options for pymol

Fixed

• Fixed visualization failing when no waters are found
• Smaller issues with docs in water clustering class
• Updated install docs
• Various other doc updates
• Fixed MSRC not looping properly over water types