def handle_options():
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
(options, args) = parser.parse_args()
wa = Wales()
hr = HandleResults(wa)
wa.execute_commands(options, args)
hr.execute_commands(options, args)
def handle_options():
from water_algorithm_cython import add_options
parser = get_parser()
add_options(parser)
(options, args) = parser.parse_args()
wa = Dodecahedron(intermediate_saves=[8, 11, 12, 13, 14, 18], folder="dodecahedron", group_saves=[19])
hr = HandleResults(wa)
wa.execute_commands(options, args)
hr.execute_commands(options, args)
def handle_options():
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
add_options_ih(parser)
(options, args) = parser.parse_args()
wa = IceIh(n_x=options.n_x, n_y=options.n_y)
hr = HandleResults(wa)
wa.execute_commands(options, args)
hr.execute_commands(options, args)
def handle_options():
from handle_results import get_parser
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
(options, args) = parser.parse_args()
hr = Run(options, args)
hr.initialize()
hr.execute_commands()
def handle_options():
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
add_options_ih(parser)
add_options_limit(parser)
(options, args) = parser.parse_args()
wa = IceIhLimited(n_x = options.n_x, n_y = options.n_y, n_z = options.n_z, slab = options.slab, orth = options.orth, misc = options.misc, limit = options.limit)
wa.classification = Classification(wa)
hr = HandleResults(wa)
wa.invariant_count = options.invariant_count
wa.execute_commands(options, args)
wa.execute_local_commands(options, args)
hr.execute_commands(options, args)
def handle_options():
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
parser.add_option("--number_of_nodes",
dest='n',
action="store",
type="int",
help="Number of 4 molecule nodes in wire.",
default=1)
(options, args) = parser.parse_args()
wa = Wire(n=options.n)
wa.execute_commands(options, args)
hr = HandleResults(wa)
hr.execute_commands(options, args)
def handle_options():
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
add_options_ih(parser)
(options, args) = parser.parse_args()
wa = IceIh(n_x=options.n_x,
n_y=options.n_y,
n_z=options.n_z,
slab=options.slab,
orth=options.orth,
misc=options.misc)
hr = HandleResults(wa)
wa.execute_commands(options, args)
wa.execute_local_commands(options, args)
hr.execute_commands(options, args)
def handle_options():
from water_algorithm import add_options
parser = get_parser()
add_options(parser)
parser.add_option("--number_of_molecules_in_layer",
dest='n',
action="store",
type="int",
help="Number of molecules in a layer",
default=2)
parser.add_option("--number_of_layers",
dest='m',
action="store",
type="int",
help="Number layers in a nanotube",
default=4)
(options, args) = parser.parse_args()
wa = INT(m=options.m, n=options.n, options=options)
wa.execute_commands(options, args)
hr = HandleResults(wa)
hr.execute_commands(options, args)