es_finder

Full name: ase2sprkkr.bindings.es_finder

Module class hierarchy

Description

Binding for the es_finder package, that can determine the ideal positions of empty spheres to fill the gaps in the primitive cell.

Functions

`add_empty_spheres`(atoms, **kwargs)	Update the structure of the (SPRKKR) ASE atoms, adding the empty spheres and updating the shpheres radii of the atomic sites, according to an `empty_spheres()` result.
`empty_spheres`(atoms, *[, overlap_matrix, ...])	Compute the best coverage of the primitive cell with spheres.

Classes