How to use the ovito.modifiers.CentroSymmetryModifier function in ovito

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github pyiron / pyiron / pyiron / atomistics / structure / ovito.py View on Github external
def analyse_ovito_centro_symmetry(atoms, num_neighbors=12):
    """

    Args:
        atoms:
        num_neighbors:

    Returns:

    """
    s.publication_add(publication())
    data = DataCollection.create_from_ase_atoms(atoms.copy())
    node = ObjectNode()
    node.source = data
    node.modifiers.append(CentroSymmetryModifier(num_neighbors = num_neighbors))
    output = node.compute()
    return output.particle_properties['Centrosymmetry'].array