# -*- coding: utf-8 -*- ########################################################################### # Copyright (c), The AiiDA team. All rights reserved. # # This file is part of the AiiDA code. # # # # The code is hosted on GitHub at https://github.com/aiidateam/aiida-core # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.aiida.net # ########################################################################### """Tools to operate on `TrajectoryData` nodes.""" from aiida.engine import calcfunction [docs]@calcfunction def _get_aiida_structure_inline(trajectory, parameters): """ Creates :py:class:`aiida.orm.nodes.data.structure.StructureData` using ASE. .. note:: requires ASE module. """ kwargs = {} if parameters is not None: kwargs = parameters.get_dict() if 'index' not in kwargs.keys() or kwargs['index'] is None: raise ValueError('Step index is not supplied for TrajectoryData') return {'structure': trajectory.get_step_structure(**kwargs)}