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"""Tests for CASTEP calculator interface."""
import os
import numpy as np
from phonopy.interface.castep import read_castep
from phonopy.interface.phonopy_yaml import read_cell_yaml
data_dir = os.path.dirname(os.path.abspath(__file__))
def test_read_castep():
"""Test read CASTEP file."""
cell = read_castep(os.path.join(data_dir, "NaCl-castep.cell"))
filename = os.path.join(data_dir, "NaCl-castep.yaml")
cell_ref = read_cell_yaml(filename)
assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all()
diff_pos = cell.scaled_positions - cell_ref.scaled_positions
diff_pos -= np.rint(diff_pos)
assert (np.abs(diff_pos) < 1e-5).all()
for s, s_r in zip(cell.symbols, cell_ref.symbols):
assert s == s_r
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