mirror of https://github.com/phonopy/phono3py.git
106 lines
2.5 KiB
Python
106 lines
2.5 KiB
Python
"""Tests of Phono3py API."""
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import os
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import pathlib
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import tempfile
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from collections.abc import Sequence
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from typing import Optional
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import h5py
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import numpy as np
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from phono3py import Phono3py
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from phono3py.file_IO import _get_filename_suffix
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cwd = pathlib.Path(__file__).parent
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def test_kappa_filename():
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"""Test _get_filename_suffix."""
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mesh = [4, 4, 4]
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grid_point = None
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band_indices = None
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sigma = None
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sigma_cutoff = None
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filename = None
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suffix = _get_filename_suffix(
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mesh,
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grid_point=grid_point,
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band_indices=band_indices,
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sigma=sigma,
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sigma_cutoff=sigma_cutoff,
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filename=filename,
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)
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full_filename = "kappa" + suffix + ".hdf5"
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assert full_filename == "kappa-m444.hdf5"
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def test_kappa_hdf5_with_boundary_mpf(si_pbesol: Phono3py):
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"""Test boundary_mfp in kappa-*.hdf5.
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Remember to clean files created by
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Phono3py.run_thermal_conductivity(write_kappa=True).
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"""
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key_ref = [
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"boundary_mfp",
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"frequency",
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"gamma",
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"grid_point",
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"group_velocity",
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"gv_by_gv",
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"heat_capacity",
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"kappa",
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"kappa_unit_conversion",
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"mesh",
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"mode_kappa",
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"qpoint",
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"temperature",
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"version",
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"weight",
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]
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boundary_mfp = 10000.0
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with tempfile.TemporaryDirectory() as temp_dir:
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original_cwd = pathlib.Path.cwd()
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os.chdir(temp_dir)
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try:
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kappa_filename = _set_kappa(
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si_pbesol, [4, 4, 4], write_kappa=True, boundary_mfp=boundary_mfp
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)
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file_path = pathlib.Path(kappa_filename)
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with h5py.File(file_path, "r") as f:
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np.testing.assert_almost_equal(f["boundary_mfp"][()], boundary_mfp)
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assert set(list(f)) == set(key_ref)
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if file_path.exists():
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file_path.unlink()
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finally:
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os.chdir(original_cwd)
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def _set_kappa(
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ph3: Phono3py,
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mesh: Sequence,
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is_isotope: bool = False,
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is_full_pp: bool = False,
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write_kappa: bool = False,
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boundary_mfp: Optional[float] = None,
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) -> str:
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ph3.mesh_numbers = mesh
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ph3.init_phph_interaction()
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ph3.run_thermal_conductivity(
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temperatures=[
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300,
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],
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is_isotope=is_isotope,
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is_full_pp=is_full_pp,
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write_kappa=write_kappa,
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boundary_mfp=boundary_mfp,
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)
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suffix = _get_filename_suffix(mesh)
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return "kappa" + suffix + ".hdf5"
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