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 ForceField implementation
Implementation of modular ParameterHandler classes which process the topology to add all necessary forces to the system..
Implementation of modular ParameterIOHandler classes for reading/writing different serialized SMIRNOFF forcefield representations
Introduction of Molecule and Topology classes for representing molecules and biomolecular systems
New ToolkitWrapper interface to RDKit, OpenEye, and AmberTools toolkits, managed by 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.