def butane_single_process(): try: start_point = read('test_files/x0.xyz') start_point.set_calculator(EMT()) end_point = read('test_files/xN.xyz') traj = Curve(start_point, end_point, 12, 1E+03) compute_trajectory(traj, 9, 1E+03, 0.003, 'Butane', {'processes': 1}) return True except: return False
from geometricmd.curve_shorten import compute_trajectory from geometricmd.geometry import Curve from ase.io import read from ase.calculators.emt import EMT start_point = read('x0.xyz') start_point.set_calculator(EMT()) end_point = read('xN.xyz') traj = Curve(start_point, end_point, 12, 1E+03) compute_trajectory(traj, 9, 1E+03, 0.001, 'Butane', {'processes': 1})
__author__ = 'liyuanpeng' from geometricmd.curve_shorten import compute_trajectory from geometricmd.geometry import Curve import numpy as np import time start = time.clock() start_point = np.asarray([2.0,5.5,3.3]) end_point = np.asarray([100.0,99.0,98.0]) global_number_node=30 traj = Curve(start_point, end_point, global_number_node) tol=10 compute_trajectory(traj, 9, tol, {'processes': 1}) print traj.points f=open("geodesic.txt",'w') for i in range(global_number_node): t=traj.points[i] f.write(str(t)+ "\n") f.close() spent_time= (time.clock()-start) print spent_time
__author__ = 'liyuanpeng' from geometricmd.curve_shorten import compute_trajectory from geometricmd.geometry import Curve from ase.io import read from ase.calculators.emt import EMT start_point = read('x0.xyz') start_point.set_calculator(EMT()) end_point = read('xN.xyz') traj = Curve(start_point, end_point, 12, 1E+03) compute_trajectory(traj, 9, 0.001, {'processes': 1})
__author__ = "liyuanpeng" from geometricmd.curve_shorten import compute_trajectory from geometricmd.geometry import Curve import numpy as np import time from multiprocessing import cpu_count start = time.clock() start_point = np.asarray([2.0, 5.5, 3.3]) end_point = np.asarray([100.0, 99.0, 98.0]) global_number_node = 30 traj = Curve(start_point, end_point, global_number_node) tol = 10 compute_trajectory(traj, 9, tol, {"processes": (cpu_count() - 1)}) print traj.points f = open("geodesic.txt", "w") for i in range(global_number_node): t = traj.points[i] f.write(str(t) + "\n") f.close() spent_time = time.clock() - start print spent_time
from geometricmd.curve_shorten import compute_trajectory from geometricmd.geometry import Curve from ase.io import read from ase.calculators.emt import EMT from multiprocessing import cpu_count start_point = read('x0.xyz') start_point.set_calculator(EMT()) end_point = read('xN.xyz') traj = Curve(start_point, end_point, 12, 1E+03) compute_trajectory(traj, 9, 1E+03, 0.001, 'Butane', {'processes': (cpu_count()-1)})
__author__ = 'liyuanpeng' from geometricmd.curve_shorten import compute_trajectory from geometricmd.geometry import Curve import numpy as np import time start = time.clock() start_point = np.asarray([2.0, 5.5, 3.3]) end_point = np.asarray([100.0, 99.0, 98.0]) global_number_node = 30 traj = Curve(start_point, end_point, global_number_node) tol = 10 compute_trajectory(traj, 9, tol, {'processes': 1}) print traj.points f = open("geodesic.txt", 'w') for i in range(global_number_node): t = traj.points[i] f.write(str(t) + "\n") f.close() spent_time = (time.clock() - start) print spent_time