mirror of https://github.com/phonopy/phono3py.git
603 lines
20 KiB
Python
603 lines
20 KiB
Python
"""Tests of phono3py-load script."""
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from __future__ import annotations
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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 dataclasses import dataclass, fields
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import h5py
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import numpy as np
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import pytest
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import phono3py
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from phono3py.cui.phono3py_script import main
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cwd = pathlib.Path(__file__).parent
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@dataclass
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class MockArgs:
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"""Mock args of ArgumentParser."""
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cell_filename: str | os.PathLike | None = None
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conf_filename: str | os.PathLike | None = None
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fc_calculator: str | None = None
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fc_calculator_options: str | None = None
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fc_symmetry: bool = True
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filename: Sequence[str | os.PathLike] | None = 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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input_filename = None
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input_output_filename = None
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log_level: int | None = None
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is_bterta: bool | None = None
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is_lbte: bool | None = None
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is_wigner_kappa: bool | None = None
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mesh_numbers: Sequence | None = None
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mlp_params: str | None = None
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rd_number_estimation_factor: float | None = None
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output_filename = None
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output_yaml_filename: str | os.PathLike | None = None
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random_displacements: int | str | None = None
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show_num_triplets: bool = False
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temperatures: Sequence | None = None
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use_pypolymlp: 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 __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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def test_phono3py_load():
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"""Test phono3py-load script."""
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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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# 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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argparse_control = _get_phono3py_load_args(
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"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=["5", "5", "5"],
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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 (
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"phono3py.yaml",
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"fc2.hdf5",
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"fc3.hdf5",
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"kappa-m555.hdf5",
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):
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file_path = pathlib.Path(created_filename)
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assert 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 test_phono3py_load_lbte():
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"""Test phono3py-load script running direct solution."""
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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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# 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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argparse_control = _get_phono3py_load_args(
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"phono3py.yaml",
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is_lbte=True,
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temperatures=[
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"300",
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],
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mesh_numbers=["5", "5", "5"],
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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 (
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"phono3py.yaml",
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"fc2.hdf5",
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"fc3.hdf5",
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"kappa-m555.hdf5",
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"coleigs-m555.hdf5",
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):
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file_path = pathlib.Path(created_filename)
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assert 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 test_phono3py_load_wigner_rta():
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"""Test phono3py-load script running wigner rta."""
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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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# 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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argparse_control = _get_phono3py_load_args(
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"phono3py.yaml",
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is_bterta=True,
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is_wigner_kappa=True,
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temperatures=[
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"300",
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],
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mesh_numbers=["5", "5", "5"],
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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 filename in pathlib.Path.cwd().iterdir():
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# print(filename)
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# Clean files created by 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-m555.hdf5",
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):
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file_path = pathlib.Path(created_filename)
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assert 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 test_phono3py_load_wigner_lbte():
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"""Test phono3py-load script running wigner rta."""
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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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# 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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argparse_control = _get_phono3py_load_args(
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"phono3py.yaml",
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is_lbte=True,
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is_wigner_kappa=True,
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temperatures=[
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"300",
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],
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mesh_numbers=["5", "5", "5"],
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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 filename in pathlib.Path.cwd().iterdir():
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# print(filename)
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# Clean files created by 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-m555.hdf5",
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"coleigs-m555.hdf5",
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):
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file_path = pathlib.Path(created_filename)
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assert 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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@pytest.mark.parametrize(
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"load_phono3py_yaml,fc_calculator,fc_calculator_options",
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[
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(True, None, None),
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(True, "symfc", None),
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(True, "symfc", "|cutoff=4.0"),
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(False, "symfc", "|cutoff=4.0"),
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],
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)
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def test_phono3py_load_with_typeII_dataset(
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fc_calculator: str | None,
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fc_calculator_options: str | None,
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load_phono3py_yaml: bool,
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):
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"""Test phono3py-load script with typeII dataset.
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When None, fallback to symfc.
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"""
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pytest.importorskip("symfc")
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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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argparse_control = _get_phono3py_load_args(
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cwd / ".." / "phono3py_params-Si111-rd.yaml.xz",
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load_phono3py_yaml=load_phono3py_yaml,
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fc_calculator=fc_calculator,
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fc_calculator_options=fc_calculator_options,
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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(created_filename)
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if file_path.exists():
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if created_filename == "fc3.hdf5":
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with h5py.File(file_path, "r") as f:
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if fc_calculator_options is None:
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assert "fc3_nonzero_indices" not in f
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else:
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assert "fc3_nonzero_indices" in f
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assert "fc3_cutoff" in f
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assert f["fc3_cutoff"][()] == pytest.approx(4.0)
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file_path.unlink()
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finally:
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os.chdir(original_cwd)
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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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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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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("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(created_filename)
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assert 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 test_phono3py_load_with_pypolymlp_si():
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"""Test phono3py-load script with pypolymlp.
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First run generates polymlp.yaml.
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Second run uses polymlp.yaml.
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"""
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pytest.importorskip("pypolymlp", minversion="0.9.2")
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pytest.importorskip("symfc")
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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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# Create fc2.hdf5
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argparse_control = _get_phono3py_load_args(
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cwd / ".." / "phono3py_params_Si-111-222-rd.yaml.xz",
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fc_calculator="symfc",
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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 ("phono3py.yaml", "fc2.hdf5", "fc3.hdf5"):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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pathlib.Path("fc3.hdf5").unlink()
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# Create MLP (polymlp.yaml)
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argparse_control = _get_phono3py_load_args(
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cwd / ".." / "phono3py_params_Si-111-222-rd.yaml.xz",
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use_pypolymlp=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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for created_filename in ("phono3py.yaml", "polymlp.yaml"):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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# Create phono3py_mlp_eval_dataset.yaml
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argparse_control = _get_phono3py_load_args(
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"phono3py.yaml",
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fc_calculator="symfc",
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random_displacements="auto",
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use_pypolymlp=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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ph3 = phono3py.load("phono3py_mlp_eval_dataset.yaml")
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assert len(ph3.displacements) == 8
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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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"polymlp.yaml",
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"phono3py_mlp_eval_dataset.yaml",
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):
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file_path = pathlib.Path(created_filename)
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assert 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 test_phono3py_load_with_pypolymlp_nacl():
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"""Test phono3py-load script with pypolymlp using NaCl.
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First run generates polymlp.yaml.
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Second run uses polymlp.yaml.
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"""
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pytest.importorskip("pypolymlp", minversion="0.9.2")
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pytest.importorskip("symfc")
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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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# Stage1 (preparation)
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argparse_control = _get_phono3py_load_args(
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cwd / ".." / "phono3py_params_MgO-222rd-444rd.yaml.xz",
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mlp_params="cutoff=4.0,gtinv_maxl=4 4,max_p=1,gtinv_order=2",
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fc_calculator="symfc",
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random_displacements="auto",
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use_pypolymlp=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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ph3 = phono3py.load("phono3py_mlp_eval_dataset.yaml")
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assert len(ph3.displacements) == 32
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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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"polymlp.yaml",
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"phono3py_mlp_eval_dataset.yaml",
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):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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for created_filename in (
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"fc3.hdf5",
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"phono3py_mlp_eval_dataset.yaml",
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):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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file_path.unlink()
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# Stage2 (cutoff test)
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argparse_control = _get_phono3py_load_args(
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"phono3py.yaml",
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fc_calculator="symfc",
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fc_calculator_options="|cutoff=4.0",
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random_displacements="auto",
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use_pypolymlp=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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ph3 = phono3py.load("phono3py_mlp_eval_dataset.yaml")
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assert len(ph3.displacements) == 8
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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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"polymlp.yaml",
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"phono3py_mlp_eval_dataset.yaml",
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):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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for created_filename in (
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"fc3.hdf5",
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"phono3py_mlp_eval_dataset.yaml",
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):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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file_path.unlink()
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# Stage3 (memsize test)
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argparse_control = _get_phono3py_load_args(
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"phono3py.yaml",
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fc_calculator="symfc",
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fc_calculator_options="|memsize=0.05",
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random_displacements="auto",
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use_pypolymlp=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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ph3 = phono3py.load("phono3py_mlp_eval_dataset.yaml")
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assert len(ph3.displacements) == 16
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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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"polymlp.yaml",
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"phono3py_mlp_eval_dataset.yaml",
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):
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file_path = pathlib.Path(created_filename)
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assert file_path.exists()
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for created_filename in (
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"fc3.hdf5",
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"phono3py_mlp_eval_dataset.yaml",
|
|
):
|
|
file_path = pathlib.Path(created_filename)
|
|
assert file_path.exists()
|
|
file_path.unlink()
|
|
|
|
# Stage4 (number_estimation_factor)
|
|
argparse_control = _get_phono3py_load_args(
|
|
"phono3py.yaml",
|
|
fc_calculator="symfc",
|
|
fc_calculator_options="|cutoff=4.0",
|
|
random_displacements="auto",
|
|
rd_number_estimation_factor=2.0,
|
|
use_pypolymlp=True,
|
|
)
|
|
with pytest.raises(SystemExit) as excinfo:
|
|
main(**argparse_control)
|
|
assert excinfo.value.code == 0
|
|
|
|
ph3 = phono3py.load("phono3py_mlp_eval_dataset.yaml")
|
|
assert len(ph3.displacements) == 4
|
|
|
|
for created_filename in (
|
|
"phono3py.yaml",
|
|
"fc2.hdf5",
|
|
"fc3.hdf5",
|
|
"polymlp.yaml",
|
|
"phono3py_mlp_eval_dataset.yaml",
|
|
):
|
|
file_path = pathlib.Path(created_filename)
|
|
assert file_path.exists()
|
|
file_path.unlink()
|
|
|
|
finally:
|
|
os.chdir(original_cwd)
|
|
|
|
|
|
def _get_phono3py_load_args(
|
|
phono3py_yaml_filepath: str | os.PathLike | None,
|
|
fc_calculator: str | None = None,
|
|
fc_calculator_options: str | None = None,
|
|
load_phono3py_yaml: bool = True,
|
|
is_bterta: bool = False,
|
|
is_lbte: bool = False,
|
|
is_wigner_kappa: bool = False,
|
|
mesh_numbers: Sequence | None = None,
|
|
mlp_params: str | None = None,
|
|
rd_number_estimation_factor: float | None = None,
|
|
random_displacements: int | str | None = None,
|
|
temperatures: Sequence | None = None,
|
|
use_pypolymlp: bool = False,
|
|
):
|
|
# Mock of ArgumentParser.args.
|
|
if load_phono3py_yaml:
|
|
assert phono3py_yaml_filepath is not None
|
|
mockargs = MockArgs(
|
|
filename=[phono3py_yaml_filepath],
|
|
fc_calculator=fc_calculator,
|
|
fc_calculator_options=fc_calculator_options,
|
|
is_bterta=is_bterta,
|
|
is_lbte=is_lbte,
|
|
is_wigner_kappa=is_wigner_kappa,
|
|
log_level=1,
|
|
mesh_numbers=mesh_numbers,
|
|
mlp_params=mlp_params,
|
|
rd_number_estimation_factor=rd_number_estimation_factor,
|
|
random_displacements=random_displacements,
|
|
temperatures=temperatures,
|
|
use_pypolymlp=use_pypolymlp,
|
|
)
|
|
else:
|
|
mockargs = MockArgs(
|
|
filename=[],
|
|
fc_calculator=fc_calculator,
|
|
fc_calculator_options=fc_calculator_options,
|
|
log_level=1,
|
|
cell_filename=phono3py_yaml_filepath,
|
|
is_bterta=is_bterta,
|
|
is_lbte=is_lbte,
|
|
is_wigner_kappa=is_wigner_kappa,
|
|
mesh_numbers=mesh_numbers,
|
|
mlp_params=mlp_params,
|
|
rd_number_estimation_factor=rd_number_estimation_factor,
|
|
random_displacements=random_displacements,
|
|
temperatures=temperatures,
|
|
use_pypolymlp=use_pypolymlp,
|
|
)
|
|
|
|
# See phono3py-load script.
|
|
argparse_control = {
|
|
"fc_symmetry": load_phono3py_yaml,
|
|
"is_nac": load_phono3py_yaml,
|
|
"load_phono3py_yaml": load_phono3py_yaml,
|
|
"args": mockargs,
|
|
}
|
|
return argparse_control
|