19.5a0

GrinPy now uses CalVer, and our code has been blackened!

This release introduces several new invariants:

• triameter
• Randić index
• generalized Randić index
• augmented Randić index
• harmonic index
• atom bond connectivity index
• sum connectivity index
• first Zagreb index
• second Zagreb index

Additionally, several NP-hard invariants have been updated to take a method parameter allowing one to specify which method is used to calculate the invariant. Several of these invariants now default to method="ilp" which uses an integer linear program to compute the invariant much more quickly than the brute force methods allow.

v0.2.0.a2

This release fixes a major issue when node names are strings. In this case, several methods with the nbunch argument were iterating through the strings and treating each character as a node. For example, if a node named '10' were passed in the argument, the method would treat this as two nodes, '1' and '0'.

The solution was to require the nbunch argument to be a container of nodes (such as a list or a set). Incidentally, this still allows strings to be passed as the argument, but the user now understands that a singleton cannot be passed, only a container.

v0.2.0a1

Second alpha release of grinpy with idocs, improved testing, and several new invariants.

v0.1

GrinPy's first release! This is a preliminary release with only a handful of the invariants we intend to include. We have also used brute force algorithms for calculating most of the NP-hard invariants. We will be working now to incorporate more efficient algorithms for these invariants for version 1.0.