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append species to thermo library after calculating thermo for it
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alongd committed Mar 28, 2019
1 parent 8636296 commit 92a597d
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion arc/processor.py
Original file line number Diff line number Diff line change
Expand Up @@ -176,7 +176,6 @@ def process(self):
species_for_thermo_lib = list()
for species in self.species_dict.values():
if not species.is_ts and 'ALL converged' in self.output[species.label]['status']:
species_for_thermo_lib.append(species)
output_file_path = self._generate_arkane_species_file(species)
unique_arkane_species_label = False
while not unique_arkane_species_label:
Expand All @@ -201,6 +200,7 @@ def process(self):
thermo_job.execute(outputFile=output_file_path, plot=False)
species.thermo = arkane_spc.getThermoData()
plotter.log_thermo(species.label, path=output_file_path)
species_for_thermo_lib.append(species)

species.rmg_species = Species(molecule=[species.mol])
species.rmg_species.reactive = True
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