structuretoolkit.build.geometry

Utilities that operate purely geometric aspects of structures.

Functions

merge(structure[, cutoff, iterations])	Merge pairs of atoms that are closer than cutoff by collapsing each pair to their midpoint and deleting one of the two atoms.
repulse(structure[, min_dist, step_size, ...])	Iteratively displace atoms apart until all interatomic distances exceed a minimum threshold.