Source code for pymatgen.io.aiida

# coding: utf-8
# Copyright (c) AiiDA Development Team.
# Distributed under the terms of the MIT License.


"""
This module provides conversion between AiiDA StructureData object and
pymatgen Molecule/Structure objects.
"""

__author__ = "Andrius Merkys"
__copyright__ = "Copyright 2015, AiiDA Development Team"
__version__ = "1.0"
__maintainer__ = "Andrius Merkys"
__email__ = "andrius.merkys@gmail.com"
__date__ = "Oct 9, 2015"

from monty.dev import requires
import warnings

try:
    from aiida.orm import DataFactory
    from aiida.common.exceptions import MissingPluginError
    try:
        StructureData = DataFactory('structure')
    except MissingPluginError:
        raise ImportError
    aiida_loaded = True
except ImportError:
    aiida_loaded = False


warnings.warn("The pymatgen.io.aiida module is deprecated and does not work with"
              "Aiida >= 1.0. It will be removed in pmg 2020. Pls install the "
              "aiida package if you need to convert pmg objects to Aiida objects.")


[docs]@requires(aiida_loaded, "To use the AiidaStructureAdaptor, you need to have " "aiida installed.") class AiidaStructureAdaptor: """ Adaptor serves as a bridge between AiiDA StructureData and pymatgen Molecule/Structure objects. """ @staticmethod def get_structuredata(structure): """ Returns AiiDA StructureData object from pymatgen structure or molecule. Args: structure: pymatgen.core.structure.Structure or pymatgen.core.structure.Molecule Returns: AiiDA StructureData object """ return StructureData(pymatgen=structure) @staticmethod def get_molecule(structuredata): """ Returns pymatgen molecule from AiiDA StructureData. Args: structuredata: AiiDA StructureData object Returns: pymatgen.core.structure.Molecule """ return structuredata.get_pymatgen_molecule() @staticmethod def get_structure(structuredata): """ Returns pymatgen structure from AiiDA StructureData. Args: structuredata: AiiDA StructureData object Returns: pymatgen.core.structure.Structure """ return structuredata.get_pymatgen_structure()