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Examples/sscha_and_aiida/run_aiida_sscha.py
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-start_index = -energies.index(min(energies))
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-for scale_factor in scale_factors:
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- scaled_atoms = atoms.copy()
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- scaled_atoms.calc = flare_calc
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- scaled_atoms.set_cell(scaled_atoms.get_cell() * scale_factor ** (1 / 3), scale_atoms=True)
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- run_phonons(scaled_atoms, filename=f'./thermal_properties.yaml-{start_index}')
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- start_index += 1"""Example of an actual AiiDA-powered SSCHA run."""
+"""Example of an actual AiiDA-powered SSCHA run."""
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import os
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import numpy as np
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