From dd1fa18f7c7c6a86295625d7cabc9deb86e3d997 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 1 Mar 2019 14:31:53 -0500 Subject: [PATCH] this causes ARC to load statmech for molecule even if it doesn't intend to generate thermo for them --- arc/processor.py | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/arc/processor.py b/arc/processor.py index 63eb24a7b2..e177c76bd8 100644 --- a/arc/processor.py +++ b/arc/processor.py @@ -174,7 +174,7 @@ def process(self): species_list_for_thermo_parity = list() species_for_thermo_lib = list() for species in self.species_dict.values(): - if species.generate_thermo and not species.is_ts and 'ALL converged' in self.output[species.label]['status']: + 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) arkane_spc = arkane_species(str(species.label), species.arkane_file) @@ -185,10 +185,11 @@ def process(self): stat_mech_job.modelChemistry = self.model_chemistry stat_mech_job.frequencyScaleFactor = assign_frequency_scale_factor(self.model_chemistry) stat_mech_job.execute(outputFile=output_file_path, plot=False) - thermo_job = ThermoJob(arkane_spc, 'NASA') - thermo_job.execute(outputFile=output_file_path, plot=False) - species.thermo = arkane_spc.getThermoData() - plotter.log_thermo(species.label, path=output_file_path) + if species.generate_thermo: + thermo_job = ThermoJob(arkane_spc, 'NASA') + thermo_job.execute(outputFile=output_file_path, plot=False) + species.thermo = arkane_spc.getThermoData() + plotter.log_thermo(species.label, path=output_file_path) species.rmg_species = Species(molecule=[species.mol]) species.rmg_species.reactive = True @@ -200,8 +201,8 @@ def process(self): logging.info('Could not retrieve RMG thermo for species {0}, possibly due to missing 2D structure ' '(bond orders). Not including this species in the parity plots.'.format(species.label)) else: - species_list_for_thermo_parity.append(species) - + if species.generate_thermo: + species_list_for_thermo_parity.append(species) # Kinetics: rxn_list_for_kinetics_plots = list() arkane_spc_dict = dict() # a dictionary with all species and the TSs