def import_thermo(thermo_path, kinetic_model, models):
local_context = {
"ThermoData": ThermoData,
"Wilhoit": Wilhoit,
"NASAPolynomial": NASAPolynomial,
"NASA": NASA,
}
library = ThermoLibrary(label=kinetic_model.model_name)
# NOTE: In order for this feature to run we have to be on "rmg-py/importer" branch, may require reinstall # noqa: E501
library.SKIP_DUPLICATES = True
library.load(thermo_path, local_context=local_context)
for species_name, entry in library.entries.items():
logger.info(f"Importing Thermo entry for {species_name}")
try:
species = get_or_create_species(kinetic_model, species_name,
[entry.item], models)
thermo_data = entry.data
poly1, poly2 = thermo_data.polynomials
thermo, _ = models.Thermo.objects.get_or_create(
species=species,
coeffs_poly1=poly1.coeffs.tolist(),
coeffs_poly2=poly2.coeffs.tolist(),
temp_min_1=poly1.Tmin.value_si,
temp_max_1=poly1.Tmax.value_si,
temp_min_2=poly2.Tmin.value_si,
temp_max_2=poly2.Tmax.value_si,
)
thermo_comment = models.ThermoComment.objects.create(
kinetic_model=kinetic_model, thermo=thermo)
thermo_comment.comment = entry.long_desc or entry.short_desc or thermo_comment.comment
thermo.save()
thermo_comment.save()
except Exception:
logger.exception("Failed to import entry")