pyiron_atomistics.sphinx.input_writer.get_structure_group

pyiron_atomistics.sphinx.input_writer.get_structure_group#

pyiron_atomistics.sphinx.input_writer.get_structure_group(positions, cell, elements, movable=None, labels=None, use_symmetry=True, keep_angstrom=False)[source]#

create a SPHInX Group object based on structure

Parameters:

  • positions ((n, 3)-list/numpy.ndarray) – xyz-coordinates of the atoms

  • cell ((3, 3)-list/numpy.ndarray) – Simulation box cdimensions

  • elements ((n,)-list/numpy.ndarray) – Chemical symbols

  • movable (None/(n, 3)-list/nump.ndarray) – Whether to fix the movement of the atoms in given directions

  • labels (None/(n,)-list/numpy.ndarray) – Extra labels to distinguish atoms for symmetries (mainly for magnetic moments)

  • use_symmetry (bool) – Whether or not consider internal symmetry

  • keep_angstrom (bool) – Store distances in Angstroms or Bohr

Returns:

structure group

Return type:

(Group)