root / ase / test / properties.py @ 1
Historique | Voir | Annoter | Télécharger (257 octet)
| 1 | 1 | tkerber | from ase import Atoms |
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| 2 | 1 | tkerber | a = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)]) |
| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | a.pbc[0] = 1 |
| 5 | 1 | tkerber | assert a.pbc.any()
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| 6 | 1 | tkerber | assert not a.pbc.all() |
| 7 | 1 | tkerber | a.pbc = 1
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| 8 | 1 | tkerber | assert a.pbc.all()
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| 9 | 1 | tkerber | |
| 10 | 1 | tkerber | a.cell = (1, 2, 3) |
| 11 | 1 | tkerber | a.cell *= 2
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| 12 | 1 | tkerber | a.cell[0, 0] = 3 |
| 13 | 1 | tkerber | assert not (a.cell.diagonal() - (3, 4, 6)).any() |