Release History =============== Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 `_, where * ``major`` increments denote a change that may break API compatibility with previous ``major`` releases * ``minor`` increments add features but do not break API compatibility * ``micro`` increments represent bugfix releases or improvements in documentation 0.2.0 ----- This version of the toolkit introduces many new features on the way to a 1.0.0 release. New features """""""""""" * Major overhaul, resulting in the creation of the `0.2 SMIRNOFF specification `_ and its XML representation * Updated API and infrastructure for reference SMIRNOFF :class:`ForceField` implementation * Implementation of modular :class:`ParameterHandler` classes which process the topology to add all necessary forces to the system.. * Implementation of modular :class:`ParameterIOHandler` classes for reading/writing different serialized SMIRNOFF forcefield representations * Introduction of :class:`Molecule` and :class:`Topology` classes for representing molecules and biomolecular systems * New :class:`ToolkitWrapper` interface to RDKit, OpenEye, and AmberTools toolkits, managed by :class:`ToolkitRegistry` * API improvements to more closely follow `PEP8 `_ guidelines * Improved documentation and examples 0.1.0 ----- This is an early preview release of the toolkit that matches the functionality described in the preprint describing the SMIRNOFF v0.1 force field format: `[DOI] `_. New features """""""""""" This release features additional documentation, code comments, and support for automated testing. Bugfixes """""""" Treatment of improper torsions '''''''''''''''''''''''''''''' A significant (though currently unused) problem in handling of improper torsions was corrected. Previously, non-planar impropers did not behave correctly, as six-fold impropers have two potential chiralities. To remedy this, SMIRNOFF impropers are now implemented as three-fold impropers with consistent chirality. However, current force fields in the SMIRNOFF format had no non-planar impropers, so this change is mainly aimed at future work.