build

Full name: ase2sprkkr.ase.build

Description

This module contains routines for building materials. Unlike ase2sprkkr.sprkkr.build, this module contains generic routines, possible usable with plain ASE (with any calculator).

Functions

aperiodic_times(atoms, times[, axis, direction])

Multiply (repeat) the atoms in the same way as atoms __mult__ operator.

flip(atoms[, plane, wrap])

Flip the atoms around plane perpendicular to the given vector (if vector is given) or axis (identified by an integer)

flip_around(atoms, around[, axis, wrap])

Flip the atoms in given axis around given point (or site) so that the point/site will be the most distant from origin of all the sites.

rotate(atoms, hkl)

Rotate the atoms according the given Miller coordinates.

shift(atoms, shift[, axis, wrap])

Shift the atoms (to get the desired atom to the top/bottom of the cell).

stack(atomses, axis[, at, relative, scale, ...])

Stack (concatenate) the atoms objects along given axis