poscar = Poscar(structure).get_string()
# Basis vector of the unit cell of lattice [(x1, y1, z1), (x2, y2, z2), (x3, y3, z3)]
lattice_vector = np.array([])
# Atom type (Element1, Element2, ...)
atom_type = np.array([])
# Atom type (# of Element1, # of Element2, ...)
atom_number = np.array([])
# Atom position [(x1, y1, z1), (x2, y2, z2), (x3, y3, z3), ...]
r = np.array([])
line = 0
print(f"Processing {fileNumber + 1} / {len(inputs)} files.")
# -- Reading from poscar (vasp format)
for i, line in enumerate(poscar.split("\n")):
n_line = i
# Lattice constant:
if i == 1:
lattice_cnst = float(line)
# Lattice vector 1:
elif i >= 2 and i <= 4:
lattice_vector = np.append(lattice_vector, line.split(' '))
# Removing redundant elements
lattice_vector = lattice_vector[lattice_vector != ''].astype(
np.float)
elif i == 5:
atom_type = np.append(atom_type, line.split(' '))
# Atom number
elif i == 6:
atom_number = np.array(line.split(' '))
