def test_supercell():
from numpy import array, all, abs
from pylada.dftcrystal import Supercell, Crystal
from pylada.error import ValueError
structure = Crystal(136, 4.63909875, 2.97938395, \
ifhr=0, \
shift=0)\
.add_atom(0, 0, 0, 'Ti')\
.add_atom(0.306153, 0.306153, 0, 'O') \
.append(Supercell([[2,0,0],[0,1,0],[0,0,1]]))
assert len(structure.eval()) == 2 * 6
structure[-1].matrix[2,2] = 2
assert len(structure.eval()) == 2 * 2 * 6
map = structure[-1].output_map()
assert 'supercel' in map
a = Supercell()
a.read_input(map['supercel'])
assert all(abs(a.matrix - structure[-1].matrix) < 1e-8)
assert all(abs(eval(repr(a), {'Supercell': Supercell}).matrix - a.matrix) < 1e-8)
# test errors
try: structure[-1].matrix = array( [[0]*3]*3 )
except ValueError: pass
else: raise Exception()
structure[-1].matrix = array([[1,0],[0,1]])
try: structure.print_input()
except ValueError: pass
else: raise Exception()
map = structure[-1].output_map()
assert 'supercel' in map
a = Supercell()
a.read_input(map['supercel'])
assert all(abs(a.matrix - structure[-1].matrix) < 1e-8)
assert all(abs(eval(repr(a), {'Supercell': Supercell}).matrix - a.matrix) < 1e-8)
def test_crystal():
from numpy import array
from pylada.dftcrystal.crystal import Crystal
structure = Crystal(136, 4.63909875, 2.97938395, \
ifhr=0, \
shift=0)\
.add_atom(0, 0, 0, 'Ti')\
.add_atom(0.306153, 0.306153, 0, 'O')
assert structure.print_input() is not None
assert len(structure.print_input().split('\n')) == 9
assert all(abs(array(structure.print_input().split()[1:-2], dtype='float64') \
- [0, 0, 0, 136, 4.63909875, 2.97938395, 2, 22, 0, 0, 0, 8, 0.306153, 0.306153, 0]) < 1e-8)
assert structure.print_input().split()[0] == 'CRYSTAL'
assert structure.print_input().split()[-2] == 'END'
assert structure.print_input().split()[-1] == 'CRYSTAL'
