aiida_atomistic.data

aiida_atomistic.data#

aiida_atomistic

AiiDA plugin which contains data and methods for atomistic simulations

Submodules#

Classes#

`StructureData`	The base class for all Data nodes.
`StructureBuilder`

Package Contents#

class aiida_atomistic.data.StructureData(validate_kinds=True, sites: list[dict] = None, kinds: list[dict] = None, **kwargs)[source]#

Bases: aiida.orm.nodes.data.Data, aiida_atomistic.data.structure.getter_mixin.GetterMixin

The base class for all Data nodes.

AiiDA Data classes are subclasses of Node and must support multiple inheritance.

Architecture note: Calculation plugins are responsible for converting raw output data from simulation codes to Data nodes. Nodes are responsible for validating their content (see _validate method).

_mutable = False#

_model#

_properties#

property properties#

classmethod from_builder(mutable_structure, validate_kinds=True)[source]#

to_mutable()[source]#

get_value()[source]#

__repr__() → str[source]#: Return a concise string representation of the structure.

__str__() → str[source]#: Return a string representation of the structure for print().

class aiida_atomistic.data.StructureBuilder(validate_kinds=True, sites: list[dict] = None, kinds: list[dict] = None, **kwargs)[source]#

Bases: aiida_atomistic.data.structure.getter_mixin.GetterMixin, aiida_atomistic.data.structure.setter_mixin.SetterMixin

_mutable = True#

_model#

_properties#

property properties#

__repr__() → str[source]#: Return a concise string representation of the structure.

__str__() → str[source]#: Return a string representation of the structure for print().