from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry
name = 'Ethyne'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 12
active_num = 12
geometry = get_geometry('NIST_3D_sdf/ethyne.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num
    )

370f95f50a2b434c55fcaa816da5774cdae96e1d
<mask token>

<mask token>
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num
    )

<mask token>
name = 'Ethyne'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 12
active_num = 12
geometry = get_geometry('NIST_3D_sdf/ethyne.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num
    )

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry
name = 'Ethyne'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 12
active_num = 12
geometry = get_geometry('NIST_3D_sdf/ethyne.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num
    )
