def _legacy_get_kpoints_path(structure, **kwargs):
"""
Call the get_kpoints_path of the legacy implementation
:param structure: a StructureData node
:param bool cartesian: if set to true, reads the coordinates eventually passed in value as cartesian coordinates
:param epsilon_length: threshold on lengths comparison, used to get the bravais lattice info
:param epsilon_angle: threshold on angles comparison, used to get the bravais lattice info
"""
args_recognized = ['cartesian', 'epsilon_length', 'epsilon_angle']
args_unknown = set(kwargs).difference(args_recognized)
if args_unknown:
raise ValueError("unknown arguments {}".format(args_unknown))
point_coords, path, bravais_info = legacy.get_kpoints_path(
cell=structure.cell, pbc=structure.pbc, **kwargs)
parameters = {
'bravais_info': bravais_info,
'point_coords': point_coords,
'path': path,
}
return {'parameters': ParameterData(dict=parameters)}
def get_special_points(self,
cartesian=False,
epsilon_length=_default_epsilon_length,
epsilon_angle=_default_epsilon_angle):
"""
Get the special point and path of a given structure.
References:
- In 2D, coordinates are based on the paper:
R. Ramirez and M. C. Bohm, Int. J. Quant. Chem., XXX, pp. 391-411 (1986)
- In 3D, coordinates are based on the paper:
W. Setyawan, S. Curtarolo, Comp. Mat. Sci. 49, 299 (2010)
.. deprecated:: 0.11
Use the methods inside the :ref:`aiida.tools.data.array.kpoints<AutomaticKpoints>` module instead.
:param cartesian: If true, returns points in cartesian coordinates.
Crystal coordinates otherwise. Default=False
:param epsilon_length: threshold on lengths comparison, used to get the bravais lattice info
:param epsilon_angle: threshold on angles comparison, used to get the bravais lattice info
:returns point_coords: a dictionary of point_name:point_coords key,values.
:returns path: the suggested path which goes through all high symmetry lines.
A list of lists for all path segments. e.g. [('G','X'),('X','M'),...]
It's not necessarily a continuous line.
:note: We assume that the cell given by the cell property is the primitive unit cell
"""
import warnings
warnings.warn(
'this method has been deprecated, see {}'.format(
DEPRECATION_DOCS_URL), DeprecationWarning)
from aiida.tools.data.array.kpoints.legacy import get_kpoints_path
point_coords, path, bravais_info = get_kpoints_path(
cell=self.cell,
pbc=self.pbc,
cartesian=cartesian,
epsilon_length=epsilon_length,
epsilon_angle=epsilon_angle)
return point_coords, path