mirror of https://github.com/phonopy/phono3py.git
88 lines
2.6 KiB
Python
88 lines
2.6 KiB
Python
"""Tests of Phono3py API."""
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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
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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: Sequence[os.PathLike]
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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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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 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), ("alm", 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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# Check sys.exit(0)
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if fc_calculator == "alm":
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pytest.importorskip("alm")
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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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def _get_phono3py_load_args(phono3py_yaml_filepath, fc_calculator=None):
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# Mock of ArgumentParser.args.
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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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log_level=1,
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)
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# See phono3py-load script.
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argparse_control = {
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"fc_symmetry": True,
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"is_nac": True,
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"load_phono3py_yaml": True,
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"args": mockargs,
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}
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return argparse_control
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