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[source]

Bases: aiida.work.workchain.WorkChain

modify an AiiDa structure instance and compute its symmetry, given a settings dictionary

Symmetry is restricted by atom kinds

compute()[source]
classmethod define(spec)[source]
validate()[source]
aiida_crystal17.workflows.symmetrise_3d_struct.run_symmetrise_3d_structure(structure, settings=None)[source]

run the Symmetrise3DStructure workchain and return the structure and settings data nodes, for inputting into crystal17.main calculation

Parameters:
  • structure – StructureData
  • settings – dict or ParameterData
Returns:

(StructureData, StructSettingsData)