aiida_phonopy.calculations.functions.link_structures
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Functions for linking PhonopyAtoms and StructureData.
Module Contents#
Functions#
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Return a StructureData from a PhonopyAtoms instance. |
Return a tuple containg the PhonopyAtoms and the mapping from a StructureData. |
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Return a bool according whether kind names and symbols are the same. |
- aiida_phonopy.calculations.functions.link_structures.phonopy_atoms_to_structure(cell: phonopy.structure.cells.PhonopyAtoms, mapping: dict | None = None, pbc: tuple[bool, bool, bool] = (True, True, True)) aiida.orm.StructureData [source]#
Return a StructureData from a PhonopyAtoms instance.
- Parameters:
cell – a PhonopyAtoms instance
mapping – a number to kinds and symbols map, defaults to None
pbc – periodic boundary conditions in the three lattice directions
- aiida_phonopy.calculations.functions.link_structures.phonopy_atoms_from_structure(structure: aiida.orm.StructureData) phonopy.structure.cells.PhonopyAtoms [source]#
Return a tuple containg the PhonopyAtoms and the mapping from a StructureData.
- Parameters:
structure – StructureData instance
- Returns:
tuple with element: * a
PhonopyAtoms
istance * mapping dictionary, with key:pair of the type int:str, stringreferring to the custom atomic name
- aiida_phonopy.calculations.functions.link_structures.if_to_map(structure: aiida.orm.StructureData) bool [source]#
Return a bool according whether kind names and symbols are the same.
- Parameters:
structure – StructureData instance
- Returns:
True if kind names different from symbols are used, False otherwise