quemb.kbe.autofrag.AutogenArgs

class quemb.kbe.autofrag.AutogenArgs(gamma_2d=False, gamma_1d=False, interlayer=False, long_bond=False, perpend_dist=4.0, perpend_dist_tol=0.001, nx=False, ny=False, nz=False)

Additional arguments for autogen

Parameters:

  • gamma_2d (bool)

  • gamma_1d (bool)

  • interlayer (bool) – Whether the periodic system has two stacked monolayers.

  • long_bond (bool) – For systems with longer than 1.8 Angstrom covalent bond, set this to True otherwise the fragmentation might fail.

  • perpend_dist (float)

  • perpend_dist_tol (float)

  • nx (bool)

  • ny (bool)

  • nz (bool)

Attributes

gamma_2d: bool
gamma_1d: bool
interlayer: bool
long_bond: bool
perpend_dist: float
perpend_dist_tol: float
nx: bool
ny: bool
nz: bool

Methods

__init__([gamma_2d, gamma_1d, interlayer, ...])

Method generated by attrs for class AutogenArgs.