import numpy as np
from ase_ext import Atoms, Atom
a = Atoms([Atom('Cu')])
a.positions[:] += 1.0
print(a.get_positions(), a.positions)
a = a + a
a += a
a.append(Atom('C'))
a += Atoms([])
a += Atom('H', magmom=1)
print(a.get_initial_magnetic_moments())
print(a[0].number)
print(a[[0, 1]].get_atomic_numbers())
print(a[np.array([1, 1, 0, 0, 1], bool)].get_atomic_numbers())
print(a[::2].get_atomic_numbers())
print(a.get_chemical_symbols())
del a[2]
print(a.get_chemical_symbols())
del a[-2:]
print(a.get_chemical_symbols())
from ase_ext import Atoms
from ase_ext.io import read, write
atoms = Atoms('HH', [[.0,.0,.0], [.0,.0,.74]], pbc=True, cell=[5, 5, 5])
atoms.set_initial_magnetic_moments([1, -1])
moms = atoms.get_initial_magnetic_moments()
write('test.traj',atoms)
atoms = read('test.traj')
assert (atoms.get_initial_magnetic_moments() == moms).all()
