root / ase / test / build.py @ 1
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import numpy as np |
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from ase import Atoms, Atom |
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a = Atoms([Atom('Cu')])
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a.positions[:] += 1.0
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print a.get_positions(), a.positions
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a=a+a |
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a+=a |
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a.append(Atom('C'))
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a += Atoms([]) |
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a += Atom('H', magmom=1) |
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print a.get_initial_magnetic_moments()
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print a[0].number |
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print a[[0,1]].get_atomic_numbers() |
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print a[np.array([1,1,0,0,1], bool)].get_atomic_numbers() |
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print a[::2].get_atomic_numbers() |
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print a.get_chemical_symbols()
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del a[2] |
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print a.get_chemical_symbols()
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del a[-2:] |
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print a.get_chemical_symbols()
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