Contents

aiida_crystal17.workflows package

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 logger

  • runner – work chain runner

  • enable_persistence (bool) – whether to persist this work chain

Type

aiida.engine.runners.Runner

_abc_impl = <_abc_data object>
compute()[source]
classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]
classmethod get_settings_schema()[source]
validate_inputs()[source]
classmethod validate_settings(settings_data, _)[source]
aiida_crystal17.workflows.symmetrise_3d_struct.change_kind_names(structure, settings)[source]
aiida_crystal17.workflows.symmetrise_3d_struct.cif_to_structure(cif, converter=None)[source]
aiida_crystal17.workflows.symmetrise_3d_struct.compute_symmetry(structure, settings)[source]
aiida_crystal17.workflows.symmetrise_3d_struct.primitive_structure(structure, settings)[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]
aiida_crystal17.workflows.symmetrise_3d_struct.standard_primitive_structure(structure, settings)[source]
aiida_crystal17.workflows.symmetrise_3d_struct.standard_structure(structure, settings)[source]

Module contents

aiida_crystal17.validation.schemas package aiida_crystal17.workflows.crystal_main package