Reference

workchainaiida_strain.ApplyStrains

Workchain to create strained structures from a given input structure.

Inputs:

• metadata, Namespace
  Namespace Ports

  • call_link_label, (str), optional, non_db – The label to use for the CALL link if the process is called by another process.
  • description, (str), optional, non_db – Description to set on the process node.
  • label, (str), optional, non_db – Label to set on the process node.
  • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
• strain_kind, Str, required
• strain_parameters, Str, required
• strain_strengths, List, required
• structure, StructureData, required

Outputs:

None defined.

workchainaiida_strain.ApplyStrainsWithSymmetry

Workchain to create strained structures from an input structure, and select the symmetries which are compatible with the strained structure from a set of given input symmetries.

Inputs:

• metadata, Namespace
  Namespace Ports

  • call_link_label, (str), optional, non_db – The label to use for the CALL link if the process is called by another process.
  • description, (str), optional, non_db – Description to set on the process node.
  • label, (str), optional, non_db – Label to set on the process node.
  • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
• strain_kind, Str, required
• strain_parameters, Str, required
• strain_strengths, List, required
• structure, StructureData, required
• symmetries, SinglefileData, required
• symmetry_repr_code, Code, required

Outputs:

None defined.