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 __init__(self,
options=None,
args=None,
O_O_distance=None,
O_H_distance=None):
HandleResults.__init__(self,
options=options,
O_O_distance=O_O_distance,
O_H_distance=O_H_distance)
self.wa = WaterAlgorithm()
self.options = options
self.args = args
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 try_class():
wa = Dodecahedron(folder="dodecahedron")
classi = Classification(wa).group_by_aadd_and_aad(nozeros=False)
hr = HandleResults(0, 30026, wa)
smdip = hr.get_small_dipole_moment_estimates()
#print smdip
print classi[6].keys()
count = 0
for i in classi[6][6]:
if i in smdip:
energy = hr.read_energy(i)
count += 1
if energy != None:
print "Geometry %i has 0 add and a small dipole moment (Energy %f eV)" % (i, energy)
else:
print "Geometry %i has 0 add and a small dipole moment" % i
print "Count: %i vs %i" % (count, len(classi[6][6]))
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 run():
from ice_21_wales import Wales
from handle_results import HandleResults
hri = []
wa = Wales()
hri.append(HandleResults(wa, name="Wales"))
HandleWales(hri, "wales_aggregation/").run()
def run():
from ice_20_box import Boxes
from ice_20 import PentagonPrisms
from ice_20_dodeca import Dodecahedron
from ice_20_fspp import FSPP
from handle_results import HandleResults
hri = []
wa = Dodecahedron(intermediate_saves=[8, 11, 12, 13, 14, 18], folder="dodecahedron", group_saves=[19])
hri.append(HandleResults(wa, name="D"))
wa = PentagonPrisms()
hri.append(HandleResults(wa, name="ESPP"))
wa = FSPP(folder="fspp")
hri.append(HandleResults(wa, nozeros=True, name="FSPP"))
numbers = [[11269,27888,29208,29209,29994,29987,30018,30025,27891,4316,29813,30022,27900,29211,29214,29992,30014,24938,24943,24944,20818,27903,29986,29995,30017,24945,24949,24950,27898,24940,24947,27902,4315,29812,29814,29988,29991,29993,29996,30016,30023,27896,27897], [20224,20232,20262,20266,20465,20469,20484,20486], [97,98,107,108,197,198,207,208], []]
wa = Boxes(folder="box")
hri.append(HandleResults(wa, nozeros = True, name="FC"))
hmr = HMR(hri, "aggregation/")
hmr.numbers = numbers
hmr.run()
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)
def calculate_small_dm():
wa = Dodecahedron(folder="dodecahedron")
hr = HandleResults(0, 30026, wa)
numbers = hr.get_small_dipole_moment_estimates(limit=0.7)
from run_energy_2 import EnergyCalculations
EnergyCalculations(folder="dodecahedron", number_of_results=30026, calculated_numbers=numbers).run()