root / ase / test / pull.py @ 13
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import numpy as np |
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from ase import Atoms |
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from ase.calculators.emt import EMT |
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from ase.io import PickleTrajectory |
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Cu = Atoms('Cu', pbc=(1, 0, 0), calculator=EMT()) |
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traj = PickleTrajectory('Cu.traj', 'w') |
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for a in np.linspace(2.0, 4.0, 20): |
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Cu.set_cell([a, 1, 1], scale_atoms=True) |
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traj.write(Cu) |