INNER CODE UNIT · Python

get_phono3py

SMTG-Bham/ThermoParser · tp/cli/cli.py:600

def get_phono3py(kappa_hdf5, quantity, direction, temperature, band, qpoint,
                 poscar):
    """Prints Phono3py values at given conditions.

    Requires a Phono3py kappa file.
    """
    # I'm making a few of these for different inputs so it doesn't get
    # too unwieldly checking which source they're from, but they could
    # also be combined.

    data = tp.data.load.phono3py(kappa_hdf5, quantity)

    dims = data['meta']['dimensions'][quantity]
    if 'qpoint' in dims:
        from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer
        from pymatgen.io.vasp.inputs import Poscar

        struct = Poscar.from_file(poscar).structure

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