root / ase / test / build.py @ 1
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| 1 | 1 | tkerber | import numpy as np |
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| 2 | 1 | tkerber | from ase import Atoms, Atom |
| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | a = Atoms([Atom('Cu')])
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| 5 | 1 | tkerber | a.positions[:] += 1.0
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| 6 | 1 | tkerber | print a.get_positions(), a.positions
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| 7 | 1 | tkerber | a=a+a |
| 8 | 1 | tkerber | a+=a |
| 9 | 1 | tkerber | a.append(Atom('C'))
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| 10 | 1 | tkerber | a += Atoms([]) |
| 11 | 1 | tkerber | a += Atom('H', magmom=1) |
| 12 | 1 | tkerber | print a.get_initial_magnetic_moments()
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| 13 | 1 | tkerber | print a[0].number |
| 14 | 1 | tkerber | print a[[0,1]].get_atomic_numbers() |
| 15 | 1 | tkerber | print a[np.array([1,1,0,0,1], bool)].get_atomic_numbers() |
| 16 | 1 | tkerber | print a[::2].get_atomic_numbers() |
| 17 | 1 | tkerber | print a.get_chemical_symbols()
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| 18 | 1 | tkerber | del a[2] |
| 19 | 1 | tkerber | print a.get_chemical_symbols()
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| 20 | 1 | tkerber | del a[-2:] |
| 21 | 1 | tkerber | print a.get_chemical_symbols() |