aiida_crystal17.workflows.symmetrise_3d_struct module¶
a work flow to symmetrise a structure and compute the symmetry operations
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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
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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
calculationParameters: - structure – StructureData
- settings – dict or ParameterData
Returns: (StructureData, StructSettingsData)