except ImportError:
pass
else:
w += ['png', 'eps']
for format in w:
print(format, 'O', end=' ')
fname1 = 'io-test.1.' + format
fname2 = 'io-test.2.' + format
write(fname1, atoms, format=format)
if format not in ['cube', 'png', 'eps', 'cfg', 'struct']:
write(fname2, images, format=format)
if format in r:
print('I')
a1 = read(fname1)
assert np.all(
np.abs(a1.get_positions() - atoms.get_positions()) < 1e-6)
if format in ['traj', 'cube', 'cfg', 'struct']:
assert np.all(np.abs(a1.get_cell() - atoms.get_cell()) < 1e-6)
if format in ['cfg']:
assert np.all(
np.abs(a1.get_array('extra') -
atoms.get_array('extra')) < 1e-6)
if format not in ['cube', 'png', 'eps', 'cfg', 'struct']:
a2 = read(fname2)
a3 = read(fname2, index=0)
a4 = read(fname2, index=slice(None))
else:
print()
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
from ase_ext.calculators import Exciting
from ase_ext.units import Bohr, Hartree
from ase_ext.test import NotAvailable
try:
import lxml
except ImportError:
raise NotAvailable('This test need lxml module.')
a = Atoms('N3O',
[(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)],
pbc=True)
raise NotAvailable('Problem with lxml module.')
write('geo.exi', a)
b = read('geo.exi')
print(a)
print(a.get_positions())
print(b)
print(b.get_positions())
calculator = Exciting(dir='excitingtestfiles',
kpts=(4, 4, 3),
maxscl=3,
#bin='/fshome/chm/git/exciting/bin/excitingser'
)
