Structure Utilities

The aiida_reoptimize.structure module provides tools for crystal structure manipulation, retrieval from databases, and conversion between ASE and AiiDA representations.

DynamicStructure

DynamicStructure generates new structures from a given ASE Atoms object by replacing the unit cell with a new Bravais lattice constructed from parameter vector x.

StructureCalculator

StructureCalculator combines a DynamicStructure with a calculator WorkChain. It produces a ready-to-submit process builder for each parameter vector, inserting the modified structure at a configurable nested path.

MPDS Structure Retrieval

FLEUR Utilities

class aiida_reoptimize.structure.fleur_utils.Fleur_setup(ase_obj)[source]

Bases: object

Class to prepare input for inpgen.

ase_to_fleur_xml(ase_obj)[source]: Skipping the textual Fleur input generation in order to simplify our provenance persistence layers

get_input_setup(label)[source]

validate()[source]

aiida_reoptimize.structure.fleur_utils.convert_xml_to_FleurInpData(xml_input)[source]

Takes the content of an inp.xml file as a string, saves it to a temporary folder as ‘inp.xml’, and converts it to a FleurinpData object.

Parameters:: xml_input (str) – Content of inp.xml as a string.
Returns:: The FleurinpData object created from the XML input.
Return type:: FleurinpData

Magnetic Moment Utilities

These functions handle conversion between ASE Atoms and standardized/primitive cells while preserving magnetic moments, using spglib for symmetry operations.