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lines changed Original file line number Diff line number Diff line change 1212}
1313"""
1414
15+ import logging
1516from pathlib import Path
1617from typing import Optional
1718
1819import numpy as np
19- from lambench .models .ase_models import ASEModel
20- from ase import Atoms
20+ import pandas as pd
2121import phonopy
22+ import yaml
23+ from ase import Atoms
2224from phonopy .harmonic .dynmat_to_fc import get_commensurate_points
25+ from sklearn .metrics import mean_absolute_error
26+ from tqdm import tqdm
27+
28+ from lambench .models .ase_models import ASEModel
2329from lambench .tasks .calculator .phonon .phonon_utils import (
30+ THz_TO_K ,
2431 ase_to_phonopy_atoms ,
2532 phonopy_to_ase_atoms ,
26- THz_TO_K ,
2733)
28- import logging
29- import yaml
30- import pandas as pd
31- from sklearn .metrics import mean_absolute_error
32- from tqdm import tqdm
3334
3435
3536def run_phonon_simulation_single (
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