aiida_atomistic.data.structure.utils_orm

Functions

from_legacy_to_atomistic(...)

Convert a legacy AiiDA StructureData to the new atomistic StructureData.

Module Contents

aiida_atomistic.data.structure.utils_orm.from_legacy_to_atomistic(legacy_structure: aiida.orm.StructureData) → aiida_atomistic.data.structure.structure.StructureData

Convert a legacy AiiDA StructureData to the new atomistic StructureData.

Args:

legacy_structure (LegacyStructureData): The legacy StructureData to convert.

Returns:

StructureData: The converted atomistic StructureData.

Example::

>>> from aiida import orm
>>> from aiida_atomistic.data.structure.utils_orm import from_legacy_to_atomistic
>>> legacy_structure = orm.StructureData(cell=[[3.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 3.0]], pbc=[True, True, True])
>>> legacy_structure.append_atom(symbols='H', position=[0.0, 0.0, 0.0], mass=1.008, name='H1')
>>> legacy_structure.append_atom(symbols='O', position=[0.0, 0.0, 1.0], mass=15.999, name='O1')

>>> # Convert to atomistic StructureData, without storing provenance (for testing purposes; default is True)
>>> atomistic_structure = from_legacy_to_atomistic(legacy_structure, metadata={'store_provenance': False})
>>> print(atomistic_structure)