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"""Tests of Phonopy API."""
from pathlib import Path
import pytest
import phonopy
cwd = Path(__file__).parent
def test_unit_conversion_factor():
"""Test phonopy_load with phonopy_params.yaml."""
ph = phonopy.load(
cwd / ".." / "phonopy_params_NaCl-fd.yaml.xz", produce_fc=False, log_level=2
)
assert ph.calculator is None
assert ph.unit_conversion_factor == pytest.approx(15.6333023)
with pytest.warns(DeprecationWarning):
ph = phonopy.load(
cwd / ".." / "phonopy_params_NaCl-fd.yaml.xz",
factor=100,
produce_fc=False,
log_level=2,
)
assert ph.unit_conversion_factor == pytest.approx(100)
def test_unit_conversion_factor_QE():
"""Test phonopy_load with QE phonopy_params.yaml."""
ph = phonopy.load(
cwd / ".." / "phonopy_params_NaCl-QE.yaml.xz", produce_fc=False, log_level=2
)
assert ph.calculator == "qe"
assert ph.unit_conversion_factor == pytest.approx(108.9707718)
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