mirror of https://github.com/phonopy/phono3py.git
153 lines
4.7 KiB
Python
153 lines
4.7 KiB
Python
"""Tests of Phono3py API."""
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from __future__ import annotations
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import os
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import pathlib
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from collections.abc import Sequence
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from dataclasses import dataclass, fields
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from typing import Optional, Union
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import h5py
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import numpy as np
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import pytest
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from phono3py.cui.phono3py_script import main
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cwd = pathlib.Path(__file__).parent
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cwd_called = pathlib.Path.cwd()
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@dataclass
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class MockArgs:
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"""Mock args of ArgumentParser."""
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filename: Optional[Sequence[os.PathLike]] = None
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conf_filename: Optional[os.PathLike] = None
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fc_calculator: Optional[str] = None
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force_sets_mode: bool = False
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force_sets_to_forces_fc2_mode: bool = False
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log_level: Optional[int] = None
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output_yaml_filename: Optional[os.PathLike] = None
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show_num_triplets: bool = False
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write_grid_points: bool = False
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fc_symmetry: bool = True
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cell_filename: Optional[str] = None
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is_bterta: Optional[bool] = None
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mesh_numbers: Optional[Sequence] = None
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temperatures: Optional[Sequence] = None
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input_filename = None
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output_filename = None
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input_output_filename = None
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def __iter__(self):
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"""Make self iterable to support in."""
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return (getattr(self, field.name) for field in fields(self))
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def __contains__(self, item):
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return item in (field.name for field in fields(self))
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def test_phono3py_load():
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"""Test phono3py-load script."""
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# Check sys.exit(0)
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argparse_control = _get_phono3py_load_args(
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cwd / ".." / "phono3py_params_Si-111-222.yaml"
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)
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with pytest.raises(SystemExit) as excinfo:
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main(**argparse_control)
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assert excinfo.value.code == 0
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# Clean files created by phono3py-load script.
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for created_filename in ("phono3py.yaml", "fc2.hdf5", "fc3.hdf5"):
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file_path = pathlib.Path(cwd_called / created_filename)
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if file_path.exists():
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file_path.unlink()
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@pytest.mark.parametrize("fc_calculator,exit_code", [(None, 1), ("symfc", 0)])
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def test_phono3py_load_with_typeII_dataset(fc_calculator, exit_code):
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"""Test phono3py-load script with typeII dataset."""
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pytest.importorskip("symfc")
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argparse_control = _get_phono3py_load_args(
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cwd / ".." / "phono3py_params-Si111-rd.yaml.xz", fc_calculator=fc_calculator
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)
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with pytest.raises(SystemExit) as excinfo:
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main(**argparse_control)
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assert excinfo.value.code == exit_code
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# Clean files created by phono3py-load script.
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for created_filename in ("phono3py.yaml", "fc2.hdf5", "fc3.hdf5"):
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file_path = pathlib.Path(cwd_called / created_filename)
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if file_path.exists():
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file_path.unlink()
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@pytest.mark.parametrize("load_phono3py_yaml", [True, False])
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def test_phono3py_with_QE_calculator(load_phono3py_yaml):
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"""Test phono3py-load script with QE calculator."""
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argparse_control = _get_phono3py_load_args(
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cwd / "phono3py_params-qe-Si222.yaml.xz",
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load_phono3py_yaml=load_phono3py_yaml,
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is_bterta=True,
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temperatures=[
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"300",
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],
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mesh_numbers=["11", "11", "11"],
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)
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with pytest.raises(SystemExit):
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main(**argparse_control)
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with h5py.File(cwd_called / "kappa-m111111.hdf5", "r") as f:
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np.testing.assert_almost_equal(f["kappa"][0, 0], 118.93, decimal=1)
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# Clean files created by phono3py/phono3py-load script.
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for created_filename in (
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"phono3py.yaml",
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"fc2.hdf5",
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"fc3.hdf5",
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"kappa-m111111.hdf5",
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):
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file_path = pathlib.Path(cwd_called / created_filename)
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if file_path.exists():
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file_path.unlink()
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def _get_phono3py_load_args(
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phono3py_yaml_filepath: Union[str, pathlib.Path],
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fc_calculator: Optional[str] = None,
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load_phono3py_yaml: bool = True,
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is_bterta: bool = False,
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temperatures: Optional[Sequence] = None,
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mesh_numbers: Optional[Sequence] = None,
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):
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# Mock of ArgumentParser.args.
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if load_phono3py_yaml:
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mockargs = MockArgs(
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filename=[phono3py_yaml_filepath],
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fc_calculator=fc_calculator,
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is_bterta=is_bterta,
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temperatures=temperatures,
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mesh_numbers=mesh_numbers,
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log_level=1,
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)
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else:
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mockargs = MockArgs(
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filename=[],
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fc_calculator=fc_calculator,
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log_level=1,
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cell_filename=phono3py_yaml_filepath,
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is_bterta=is_bterta,
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temperatures=temperatures,
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mesh_numbers=mesh_numbers,
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)
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# See phono3py-load script.
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argparse_control = {
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"fc_symmetry": load_phono3py_yaml,
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"is_nac": load_phono3py_yaml,
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"load_phono3py_yaml": load_phono3py_yaml,
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"args": mockargs,
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}
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return argparse_control
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