2026.5.0

New features & usability improvements

• Introduced Martini coarse-graining workflow, expanding simulation capabilities across multiple modules.
• Enabled running mdref and mdscoring without solvent.
• Improved control over simulation parameters such as molecule separation and rotation.
• Extended simulation limits (increased allowed steps in OpenMM).

Bug fixes & stability

• Fixed multiple issues causing crashes or incorrect behavior (e.g., missing logic paths, restart errors, ion restraining, scoring limits).
• Improved robustness by ensuring directories exist before use and validating input data like coordinates.
• Excluded solvent from the automatic definition of flexible residues in mdref and mdscoring.

Community-driven updates

• Implemented requested features like cyclisation cutoff control and hydrogen handling improvements.

Documentation & examples

• Updated and improved documentation, including module docstrings and online resources.
• Added and cleaned up examples to better demonstrate workflows and remove outdated content.

Performance & checks

• Added memory requirement checks and improved handling of large data structures.
• Enhanced validation steps to prevent runtime issues.

Maintenance & dependencies

• Updated Python dependencies to newer versions for stability and compatibility.