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)
def test_ion_nrs(self):
test_in = 'OUTCAR.21'
parser = Parser(test_in)
nr_ions = parser.find_ion_nr()
self.assertIsInstance(nr_ions, int, 'ions should have type int')
self.assertEqual(nr_ions, 64, f'nr of ions should be 64, is {nr_ions}')