root / ase / test / pull.py @ 13
Historique | Voir | Annoter | Télécharger (304 octet)
| 1 | 1 | tkerber | import numpy as np |
|---|---|---|---|
| 2 | 1 | tkerber | from ase import Atoms |
| 3 | 1 | tkerber | from ase.calculators.emt import EMT |
| 4 | 1 | tkerber | from ase.io import PickleTrajectory |
| 5 | 1 | tkerber | |
| 6 | 1 | tkerber | Cu = Atoms('Cu', pbc=(1, 0, 0), calculator=EMT()) |
| 7 | 1 | tkerber | traj = PickleTrajectory('Cu.traj', 'w') |
| 8 | 1 | tkerber | for a in np.linspace(2.0, 4.0, 20): |
| 9 | 1 | tkerber | Cu.set_cell([a, 1, 1], scale_atoms=True) |
| 10 | 1 | tkerber | traj.write(Cu) |