/usr/share/python-ase/doc/ase/m13.py is in python-ase-doc 3.12.0-2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 | from math import sqrt
from ase.cluster.cubic import FaceCenteredCubic
from ase.tasks.molecule import MoleculeTask
from ase.data import covalent_radii, atomic_numbers
class M13Task(MoleculeTask):
taskname = 'm13'
def build_system(self, name):
if self.bond_length is None:
b = 2 * covalent_radii[atomic_numbers[name]]
else:
b = self.bond_length
return FaceCenteredCubic(name, [(1, 0, 0)], [1],
latticeconstant=b * sqrt(2))
task = M13Task()
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