Version 0.5.1

Version 0.5.1 (29/1/2026)

Added

• Added back Python 3.10 support and testing.

Version 0.5.0

Version 0.5.0 (28/1/2026)

Added

• Pixi-based workflows for testing, linting, and builds with per-Python environments and lockfile support.
• Renovate configuration with explicit automerge rules and maintenance scheduling.
• CI job for prek checks plus a quarterly prek update workflow.
• Support for Python 3.13 and 3.14.
• Added support for reading pdb trajectory files which have inconsistent number of atoms in different frames

Changed

• Dropped support for Python 3.9 and 3.10; minimum supported Python is now 3.11.
• Updated CI matrix to test Python 3.11–3.14.
• Raised NumPy minimum to 2.0+
• ConservedWaterSearch minimum/test pins updated to 0.5.0 for NumPy 2 compatibility.
• Ruff config adjusted to Python 3.11 target.
• Removed wget as dependency. If using probis for aligning, user provided installation/executable is required now.

Merge pull request #60 from JecaTosovic/release/v0.4.0

Release v0.4.0 - 04/09/2024

Added

• added pre-commit support
• align_trajectory and extract_waters can now take a parmed object as input for topology (this is useful when MDAnalysis struggles with reading the trajectories/topology)

Release v0.3.0

Release v0.3.0 - 10/20/2023

Added

• calculate_oxygen_density_map and extract_waters_from_trajectory:
  • every parameter has been added which enables selection of a subset of frames
  • added the ability to automatically select water atoms based on most popular naming conventions (generate_water_selection_string)
• added ability to extract only oxygen atom information for extract_waters_from_trajectory
• Support for python 3.12

Fixed

• Updated installation docs to reflect simplification in CWS installation

v0.2.0

Release v0.2.0 - 9/9/2023

• Dropped support for python 3.8
• Aligned requirements with NEP29
• Migrated to pyproject.toml
• Fixed issue with aligning when box information was not provided in pdb files
• Changed the implementation of Oxygen Density Maps such that its more in line with Volmap, but still not identical

v0.1.2

Release v0.1.2 - 6/14/23

• documentation fixes (README)
• fix bug for water detection
• API change extract_waters_from_trajectory no longer requires names of hydrogens which were optional arguments

v0.1.1

Release v0.1.1 - 2/11/2023

• conda-forge release
• updates to install docs
• updates to docs all around
• Minor bug fixes
• python 3.11 suport
• remove python 3.7 support

v0.1.0

First beta public release v0.1.0

Updates and changes:

• Moved oxygen clustering and visualisation procedures to ConservedWaterSearch
• Updated documentation to include examples
• Changes to the API and variable names
• Remove support for python 3.6 and add support for python 3.11
• Added type hints
• Various bugfixes and documentation fixes

v0.0.1

First Release