v0.2.1 release

This release contains the version used for an upcoming publication. Major improvements to the profiling aspect of things. This includes the introduction of interaction space and profiles of interaction space which enables consistency between profiling between different interaction types. Also the concept of an interaction space is useful for defining subsets of atom pairs for targeted profiling for greater efficiency with specific questions. There are also a few methods for enumerating particularly useful interaction spaces between system members, which should be useful for systems with many members.

Another achievement is the introduction of an InteractionType for pi-stacking, although this has yet to be tested in production.

v0.2.0 release

This release is a major change in API, and is incompatible with the previous release. Includes doctest and unittest tests See CHANGELOG.org for details.

Pre-release

I've used the library for doing stuff but there is considerable
refactoring to be done before it is even not in beta.