mirror of https://github.com/phonopy/phonopy.git
24 lines
744 B
Python
24 lines
744 B
Python
"""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
|