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Merge #2899. Thermo for inerts
Get thermochemistry even for non-reactive species during model initialization, to avoid crashing when loading libraries.
2 parents 67c60b2 + 121afb9 commit 8a237fb

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examples/rmg/1,3-hexadiene/input.py

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# Data sources
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database(
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thermoLibraries = ['primaryThermoLibrary', 'GRI-Mech3.0'],
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reactionLibraries = [],
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reactionLibraries = ['NOx2018'],
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seedMechanisms = [],
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kineticsDepositories = ['training'],
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kineticsFamilies = 'default',

rmgpy/rmg/main.py

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@@ -648,8 +648,7 @@ def initialize(self, **kwargs):
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# Initialize reaction model
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for spec in self.initial_species:
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if spec.reactive:
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submit(spec, self.solvent)
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submit(spec, self.solvent)
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if vapor_liquid_mass_transfer.enabled:
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spec.get_liquid_volumetric_mass_transfer_coefficient_data()
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spec.get_henry_law_constant_data()

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