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Lilachn91calvinp0
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Report in the log file which freq SF was used and what is its source.
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arc/main.py

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@@ -874,7 +874,9 @@ def check_freq_scaling_factor(self):
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Check that the harmonic frequencies scaling factor is known,
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otherwise, and if ``calc_freq_factor`` is set to ``True``, spawn a calculation for it using Truhlar's method.
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"""
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factor_source = 'user input'
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if self.freq_scale_factor is None:
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factor_source = 'database (ARC/data/freq_scale_factors.yml)'
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# The user did not specify a scaling factor, see if Arkane has it.
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freq_level = self.composite_method if self.composite_method is not None \
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else self.freq_level if self.freq_level is not None else None
@@ -883,15 +885,22 @@ def check_freq_scaling_factor(self):
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if self.freq_scale_factor is None:
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logger.info(f'Could not determine the harmonic frequencies scaling factor for {freq_level}.')
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if self.calc_freq_factor:
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factor_source = "Truhlar's method"
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logger.info("Calculating it using Truhlar's method.")
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logger.warning("This procedure normally spawns QM jobs for various small species "
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"not directly asked for by the user.\n\n")
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self.freq_scale_factor = determine_scaling_factors(levels=[freq_level],
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ess_settings=self.ess_settings,
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init_log=False)[0]
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else:
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factor_source = 'fallback default'
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logger.info('Not calculating it, assuming a frequencies scaling factor of 1.')
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self.freq_scale_factor = 1
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else:
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factor_source = 'not set (no composite/frequency level provided)'
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logger.info(f'Using harmonic frequencies scaling factor: {self.freq_scale_factor} '
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f'(source: {factor_source}).')
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def delete_leftovers(self):
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"""

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