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"""Tests for PWmat calculater interface."""
import os
import numpy as np
from phonopy.interface.phonopy_yaml import read_cell_yaml
from phonopy.interface.pwmat import read_atom_config
from phonopy.structure import cells
data_dir = os.path.dirname(os.path.abspath(__file__))
def test_read_pwmat():
"""Test of read_PWmat."""
cell = read_atom_config(os.path.join(data_dir, "Si-pwmat.config"))
filename = os.path.join(data_dir, "Si-pwmat.yaml")
cell_ref = read_cell_yaml(filename)
assert cells.isclose(cell, cell_ref)
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
def test_magmom():
"""Test of read_PWmat_magmom."""
cell = read_atom_config(os.path.join(data_dir, "Si-pwmat.config"))
filename = os.path.join(data_dir, "Si-pwmat.yaml")
cell_ref = read_cell_yaml(filename)
assert cells.isclose(cell, cell_ref)
diff_mag = cell_ref.magnetic_moments - np.array([1] * 8)
assert (np.abs(diff_mag) < 1e-5).all()
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