def test_warn_not_cubic(self):
import sys
from io import StringIO
warn_message = '*************WARNING*************\nThe given lattice vectors\n' \
'[[10. 0. 0. ]\n [ 0. 10.54664 0. ]\n' \
' [ 0. 0. 10.54664]]\n' \
'do not constitute a simple basic lattice.\n' \
'The programm wont work correctly'
wrong_parser = Parser('test_data/wrong_data_outcar.21')
saved_stdout = sys.stdout
try:
out = StringIO()
sys.stdout = out
wrong_parser.find_lattice_vectors()
output = out.getvalue().strip()
self.assertEqual(output, warn_message, 'Warning message is not correct')
finally:
sys.stdout = saved_stdout
def test_read_lattice_vecors(self):
test_in = 'OUTCAR.21'
parser = Parser(test_in)
test_lattice = np.array([
[10.546640000, 0.000000000, 0.000000000],
[0.000000000, 10.546640000, 0.000000000],
[0.000000000, 0.000000000, 10.546640000]
])
self.assertTrue(
np.array_equal(parser.find_lattice_vectors(), test_lattice), 'lattice vectors do not match'
)
def load_data(u_conf: dict, stepsize=0) -> (int, int, np.array, list):
'''
Loads the data from the file specified in u_conf and returns the parameters of the
simulation as (N_conf, N_ion, lattice vectors, list of configurations)
'''
if stepsize == 0:
stepsize = int(input("Stepsize for prediction? (integer): -> "))
# load parser and save nr of ions and lattice vectors
parser = Parser(u_conf['file_in'])
lattice_vectors = parser.find_lattice_vectors()
lat_consts = np.diag(lattice_vectors.dot(lattice_vectors.T))
# check if lattice constant is bigger than 2 rcut
if any(np.greater(2 * u_conf["cutoff"], lat_consts)):
raise ValueError('Cutoff cannot be bigger than half the lattice constants')
# build the configurations from the parser
configurations = [
Configuration(position, energy, forces) for (energy, position, forces) in parser
.build_configurations(stepsize)
]
return (len(configurations), parser.find_ion_nr(), lattice_vectors, configurations)