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#1480989 ·published 2009-07-01 17:42 UTC
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# Copyright 2008, 2009 CAMd# (see accompanying license files for details)."""Atomic Simulation Environment."""from ase.utils import memoryfrom ase.atom import Atomfrom ase.atoms import Atomsfrom ase.units import *from ase.io import read, writefrom ase.io.trajectory import PickleTrajectoryfrom ase.dft import STM, monkhorst_pack, DOSfrom ase.optimize.mdmin import MDMinfrom ase.optimize.fire import FIREfrom ase.optimize.qn import QuasiNewtonfrom ase.md.verlet import VelocityVerletfrom ase.md.langevin import Langevinfrom ase.constraints import *from ase.calculators import LennardJones, EMT, ASAP, Siesta, Dacapo, Vaspfrom ase.neb import NEBfrom ase.visualize import viewfrom ase.data import chemical_symbols, atomic_numbers, atomic_names, \     atomic_masses, covalent_radii, reference_statesfrom ase.data.molecules import moleculefrom math import sqrt, piimport numpy as np#import scipy as sp#import matplotlib.pyplot as plt