INNER CODE UNIT · Python

kpar

SMTG-Bham/ThermoParser · tp/cli/cli.py:191

def kpar(kpoints, mesh, poscar):
    """Suggests KPAR values for VASP.

    Reads a KPOINTS file by default, but a different file or mesh can be
    specified.
    """

    if kpoints is not None:
        pass
    elif mesh != ():
        kpoints = mesh
    else:
        kpoints = 'KPOINTS'

    k = tp.setup.vasp.get_kpar(kpoints, poscar=poscar)
    ks = [str(kp) for kp in k]
    click.echo('KPAR = {} or {}'.format(','.join(ks[:-1]), ks[-1]))

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