mirror of https://github.com/phonopy/phonopy.git
232 lines
7.1 KiB
Python
232 lines
7.1 KiB
Python
"""Tests of Phonopy --symmetry."""
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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 numpy as np
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import pytest
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from phonopy.cui.phonopy_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[Union[os.PathLike, str]]] = None
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conf_filename: Optional[os.PathLike] = None
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log_level: Optional[int] = None
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fc_symmetry: bool = True
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cell_filename: Optional[str] = None
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conf_filename: Optional[str] = None
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create_force_sets: Optional[list[str]] = None
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is_check_symmetry: Optional[bool] = None
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is_graph_plot: Optional[bool] = None
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is_graph_save: Optional[bool] = None
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is_legend: Optional[bool] = None
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is_displacement: Optional[bool] = None
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supercell_dimension: Optional[str] = None
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magmoms: Optional[str] = None
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use_pypolymlp: 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 __contains__(self, item):
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"""Implement in operator."""
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return item in (field.name for field in fields(self))
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@pytest.mark.parametrize("is_ncl", [False, True])
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def test_phonopy_disp_Cr(is_ncl: bool):
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"""Test phonopy -d option."""
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cell_filename = cwd / "POSCAR-unitcell_Cr"
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if is_ncl:
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magmoms = "0 0 1 0 0 -1"
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else:
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magmoms = "1 -1"
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argparse_control = _get_phonopy_args(
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cell_filename=cell_filename,
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supercell_dimension="2 2 2",
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is_displacement=True,
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magmoms=magmoms,
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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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magmom_file_path = pathlib.Path(cwd_called / "MAGMOM")
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assert magmom_file_path.exists()
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with open(magmom_file_path) as f:
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vals = [float(v) for v in f.readline().split()[2:]]
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if is_ncl:
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np.testing.assert_allclose(vals, np.ravel([[0, 0, 1]] * 8 + [[0, 0, -1]] * 8))
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else:
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np.testing.assert_allclose(vals, [1.0] * 8 + [-1.0] * 8)
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for created_filename in ["MAGMOM", "POSCAR-001", "SPOSCAR", "phonopy_disp.yaml"]:
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file_path = pathlib.Path(cwd_called / created_filename)
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assert file_path.exists()
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file_path.unlink()
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def test_create_force_sets():
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"""Test phonopy --create-force-sets command."""
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argparse_control = _get_phonopy_args(
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cell_filename=cwd / "NaCl" / "phonopy_disp.yaml.xz",
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create_force_sets=[
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cwd / "NaCl" / "vasprun.xml-001.xz",
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cwd / "NaCl" / "vasprun.xml-002.xz",
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],
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load_phonopy_yaml=False,
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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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for created_filename in ("FORCE_SETS",):
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file_path = pathlib.Path(cwd_called / created_filename)
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assert file_path.exists()
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file_path.unlink()
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argparse_control = _get_phonopy_args(
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cell_filename=cwd / "NaCl" / "phonopy_disp.yaml.xz",
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create_force_sets=[
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cwd / "NaCl" / "vasprun.xml-002.xz",
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cwd / "NaCl" / "vasprun.xml-001.xz",
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],
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)
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with pytest.raises(RuntimeError) as excinfo:
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main(**argparse_control)
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@pytest.mark.parametrize("load_phonopy_yaml", [False, True])
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def test_phonopy_load(load_phonopy_yaml: bool):
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"""Test phonopy-load command."""
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pytest.importorskip("symfc")
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# Check sys.exit(0)
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argparse_control = _get_phonopy_args(
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filename=cwd / ".." / "phonopy_params_NaCl-1.00.yaml.xz",
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load_phonopy_yaml=load_phonopy_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 phonopy-load script.
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for created_filename in ("phonopy.yaml",):
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file_path = pathlib.Path(cwd_called / created_filename)
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assert file_path.exists()
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file_path.unlink()
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def test_phonopy_is_check_symmetry():
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"""Test phonopy --symmetry command with phonopy.yaml input structure."""
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# Check sys.exit(0)
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argparse_control = _get_phonopy_args(
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filename=cwd / ".." / "phonopy_params_NaCl-1.00.yaml.xz",
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load_phonopy_yaml=False,
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is_check_symmetry=True,
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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 phonopy --symmetry command.
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file_path = pathlib.Path(cwd_called / "phonopy_symcells.yaml")
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assert file_path.exists()
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file_path.unlink()
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def test_conf_file():
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"""Test phonopy CONFILE."""
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argparse_control = _get_phonopy_args(
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filename=cwd / "dim.conf",
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cell_filename=cwd / "POSCAR-unitcell_Cr",
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load_phonopy_yaml=False,
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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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for created_filename in ("POSCAR-001", "SPOSCAR", "phonopy_disp.yaml"):
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file_path = pathlib.Path(cwd_called / created_filename)
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assert file_path.exists()
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file_path.unlink()
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def test_config_option():
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"""Test phonopy-yaml --config."""
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pytest.importorskip("symfc")
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argparse_control = _get_phonopy_args(
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filename=cwd / ".." / "phonopy_params_NaCl-1.00.yaml.xz",
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conf_filename=cwd / "mesh.conf",
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load_phonopy_yaml=True,
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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 phonopy-load script.
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for created_filename in ("phonopy.yaml", "mesh.yaml"):
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file_path = pathlib.Path(cwd_called / created_filename)
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assert file_path.exists()
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file_path.unlink()
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def _get_phonopy_args(
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cell_filename: Optional[Union[str, pathlib.Path]] = None,
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create_force_sets: Optional[list[str]] = None,
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supercell_dimension: Optional[str] = None,
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is_displacement: Optional[bool] = None,
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magmoms: Optional[str] = None,
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load_phonopy_yaml: bool = False,
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is_check_symmetry: bool = False,
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filename: Optional[str] = None,
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conf_filename: Optional[str] = None,
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use_pypolymlp: bool = False,
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):
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if filename is None:
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_filename = []
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else:
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_filename = [filename]
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mockargs = MockArgs(
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filename=_filename,
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log_level=1,
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cell_filename=cell_filename,
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create_force_sets=create_force_sets,
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supercell_dimension=supercell_dimension,
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is_displacement=is_displacement,
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magmoms=magmoms,
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is_check_symmetry=is_check_symmetry,
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conf_filename=conf_filename,
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use_pypolymlp=use_pypolymlp,
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)
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if load_phonopy_yaml:
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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_phonopy_yaml": True,
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"args": mockargs,
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}
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else:
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argparse_control = {
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"fc_symmetry": False,
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"is_nac": False,
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"load_phonopy_yaml": False,
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"args": mockargs,
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}
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return argparse_control
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