root / ase / test / example.py @ 1
Historique | Voir | Annoter | Télécharger (610 octet)
| 1 | 1 | tkerber | from ase.all import * |
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| 2 | 1 | tkerber | |
| 3 | 1 | tkerber | atoms = Atoms('H7',
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| 4 | 1 | tkerber | positions=[(0, 0, 0), |
| 5 | 1 | tkerber | (1, 0, 0), |
| 6 | 1 | tkerber | (0, 1, 0), |
| 7 | 1 | tkerber | (1, 1, 0), |
| 8 | 1 | tkerber | (0, 2, 0), |
| 9 | 1 | tkerber | (1, 2, 0), |
| 10 | 1 | tkerber | (0.5, 0.5, 1)], |
| 11 | 1 | tkerber | constraint=[FixAtoms(range(6))], |
| 12 | 1 | tkerber | calculator=LennardJones()) |
| 13 | 1 | tkerber | |
| 14 | 1 | tkerber | traj = PickleTrajectory('H.traj', 'w', atoms) |
| 15 | 1 | tkerber | dyn = QuasiNewton(atoms, maxstep=0.2)
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| 16 | 1 | tkerber | dyn.attach(traj.write) |
| 17 | 1 | tkerber | dyn.run(fmax=0.01, steps=100) |
| 18 | 1 | tkerber | |
| 19 | 1 | tkerber | try:
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| 20 | 1 | tkerber | del atoms[-1] |
| 21 | 1 | tkerber | except RuntimeError: |
| 22 | 1 | tkerber | pass
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| 23 | 1 | tkerber | else:
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| 24 | 1 | tkerber | raise RuntimeError |