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phonons

has_phonopy module-attribute 

has_phonopy = bool(find_spec('phonopy'))

has_seekpath module-attribute 

has_seekpath = bool(find_spec('seekpath'))

PhonopyRunner 

PhonopyRunner()

Bases: BaseRunner

Returns:

  • None –
Source code in quacc/runners/phonons.py 
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def __init__(self) -> None:
    """
    Initialize the PhonopyRunner.

    Returns
    -------
    None
    """
    self.setup()

run_phonopy 

run_phonopy(
    phonon: Phonopy,
    forces: NDArray,
    symmetrize: bool = False,
    t_step: float = 10,
    t_min: float = 0,
    t_max: float = 1000,
) -> Phonopy

Run a phonopy calculation in a temporary directory and copy the results to the job results directory.

Parameters:

  • phonon (Phonopy) –

    Phonopy object

  • forces (NDArray) –

    Forces on the atoms

  • symmetrize (bool, default: False ) –

    Whether to symmetrize the force constants

  • t_step (float, default: 10 ) –

    Temperature step

  • t_min (float, default: 0 ) –

    Minimum temperature

  • t_max (float, default: 1000 ) –

    Maximum temperature

Returns:

  • Phonopy –

    The phonopy object with the results.

Source code in quacc/runners/phonons.py 
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@requires(has_phonopy, "Phonopy is not installed.")
@requires(has_seekpath, "Seekpath is not installed")
def run_phonopy(
    self,
    phonon: Phonopy,
    forces: NDArray,
    symmetrize: bool = False,
    t_step: float = 10,
    t_min: float = 0,
    t_max: float = 1000,
) -> Phonopy:
    """
    Run a phonopy calculation in a temporary directory and
    copy the results to the job results directory.

    Parameters
    ----------
    phonon
        Phonopy object
    forces
        Forces on the atoms
    symmetrize
        Whether to symmetrize the force constants
    t_step
        Temperature step
    t_min
        Minimum temperature
    t_max
        Maximum temperature

    Returns
    -------
    Phonopy
        The phonopy object with the results.
    """

    # Run phonopy
    phonon.forces = forces
    phonon.produce_force_constants()

    if symmetrize:
        phonon.symmetrize_force_constants()
        phonon.symmetrize_force_constants_by_space_group()

    phonon.run_mesh(with_eigenvectors=True)
    phonon.run_total_dos()
    phonon.run_thermal_properties(t_step=t_step, t_max=t_max, t_min=t_min)
    phonon.auto_band_structure(
        write_yaml=True,
        filename=Path(self.tmpdir, "phonopy_auto_band_structure.yaml"),
    )
    phonon.save(
        Path(self.tmpdir, "phonopy.yaml"), settings={"force_constants": True}
    )
    phonon.directory = self.job_results_dir

    # Perform cleanup operations
    self.cleanup()

    return phonon