Geometry (pengwann.geometry)

Parse periodic structures, assign Wannier centres and identify interactions.

This module contains the classes and functions necessary to parse the geometry of the target system and from this identify relevant interatomic/on-site interactions from which to compute descriptors of bonding and local electronic structure.

Classes

Geometry(sites, cell)	Data structure representing a periodic system of atoms and Wannier centres.
Site(symbol, index, coords)	Data structure representing a site in a periodic structure.

Functions

identify_interatomic_interactions(geometry, ...)	Identify interatomic interactions according to a set of radial distance cutoffs.
identify_onsite_interactions(geometry, symbols)	Identify all on-site interactions for a set of atomic species.