The Higher Education and Research forge

Home My Page Projects Code Snippets Project Openings Molecular Modelling Toolkit
Summary Activity Forums Tracker Tasks Docs Surveys News SCM Files

Project Filelist for Molecular Modelling Toolkit

File Release Notes and Changelog

Release Name: 2.7.3

Release Notes
New features:

- Trajectory actions in Cython

- Trajectory generators (MD, minimization) run as a background task
  provide access to their current state in a thread-safe way.

- New method atomIterator() complements atomList() and may become
  more efficient in future versions.


New examples:

- MDintegrator (a simple Velocity Verlet written in Cython)

- Visualization/additional_objects.py

Improvements:

- Documentation updated, completed, and built with Sphinx.

- Universe description string in trajectories made unambiguous.

- Cython replaces Pyrex everywhere in MMTK.

- Name conflicts in the database cause a warning to be printed.


Bug fixes:

- Memory leak in trajectory output removed.

- The force contribution from bond terms was NaN at zero bond length.

- Elastic Network Model force fields now work correctly with subsets.

- A universe is marked as updated when the mass of one of its atoms changes.

- Subspace.RigidMotionSubspace was wrong for linked rigid bodies.

- Internal coordinate objects detected cyclic bond structures in cases
  where there are none.

- Opening a trajectory whose universe contains named objects could fail.

No change log