aiida_crystal17.workflows package¶
Subpackages¶
Submodules¶
aiida_crystal17.workflows.symmetrise_3d_struct module¶
a work flow to symmetrise a structure and compute the symmetry operations
-
class
aiida_crystal17.workflows.symmetrise_3d_struct.
Symmetrise3DStructure
(*args, **kwargs)[source]¶ Bases:
aiida.engine.processes.workchains.workchain.WorkChain
modify an AiiDa structure instance and compute its symmetry
Inequivalent atomic sites are dictated by atom kinds
Construct a WorkChain instance.
Construct the instance only if it is a sub class of WorkChain, otherwise raise InvalidOperation.
- Parameters
inputs (dict) – work chain inputs
logger (
logging.Logger
) – aiida loggerrunner – work chain runner
enable_persistence (bool) – whether to persist this work chain
- Type
-
_abc_impl
= <_abc_data object>¶
-
classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶
-
aiida_crystal17.workflows.symmetrise_3d_struct.
standard_ideal_structure
(structure, settings)[source]¶
-
aiida_crystal17.workflows.symmetrise_3d_struct.
standard_primitive_ideal_structure
(structure, settings)[source]¶