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()