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"""Tests for TURBOMOLE cauclator interface."""
import os
import numpy as np
from phonopy.interface.phonopy_yaml import read_cell_yaml
from phonopy.interface.turbomole import read_turbomole
data_dir = os.path.dirname(os.path.abspath(__file__))
def test_read_turbomole():
"""Test read_turbomole."""
cell = read_turbomole(os.path.join(data_dir, "Si-TURBOMOLE-control"))
filename = os.path.join(data_dir, "Si-TURBOMOLE.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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