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

_ext_gcd(a, b)
_fractional_inplane_period(shift[, tol, ...])
_minimal_surface_layers(atoms, hkl[, tol, ...])
_surface_basis(cell, indices[, tol])
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