diff --git a/arc/scheduler.py b/arc/scheduler.py index de5244a58f..0132115e1d 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -1290,35 +1290,36 @@ def run_sp_job(self, conformer=conformer) return # determine_occ(xyz=self.xyz, charge=self.charge) - if level == self.opt_level and not self.composite_method \ - and not (level.software == 'xtb' and self.species_dict[label].is_ts) \ - and 'paths' in self.output[label] and 'geo' in self.output[label]['paths'] \ - and self.output[label]['paths']['geo']: - logger.info(f'Not running an sp job for {label} at {level} since the optimization was done at the ' - f'same level of theory. Using the optimization output to parse the sp energy.') - recent_opt_job_name, recent_opt_job = 'opt_a0', None - if 'opt' in self.job_dict[label].keys(): - for opt_job_name, opt_job in self.job_dict[label]['opt'].items(): - if int(opt_job_name.split('_a')[-1]) > int(recent_opt_job_name.split('_a')[-1]): - recent_opt_job_name, recent_opt_job = opt_job_name, opt_job - if recent_opt_job is not None: - recent_opt_job.rename_output_file() - self.post_sp_actions(label=label, - sp_path=os.path.join(recent_opt_job.local_path_to_output_file), - level=level, - ) - - # If opt is not in the job dictionary, the likely explanation is this job has been restarted - elif 'geo' in self.output[label]['paths']: # Then just use this path directly - self.post_sp_actions(label=label, - sp_path=self.output[label]['paths']['geo'], - level=level, - ) - - else: - raise RuntimeError(f'Unable to set the path for the sp job for species {label}') - - return + # TODO: Removing for now as it is causing issues + # if level == self.opt_level and not self.composite_method \ + # and not (level.software == 'xtb' and self.species_dict[label].is_ts) \ + # and 'paths' in self.output[label] and 'geo' in self.output[label]['paths'] \ + # and self.output[label]['paths']['geo']: + # logger.info(f'Not running an sp job for {label} at {level} since the optimization was done at the ' + # f'same level of theory. Using the optimization output to parse the sp energy.') + # recent_opt_job_name, recent_opt_job = 'opt_a0', None + # if 'opt' in self.job_dict[label].keys(): + # for opt_job_name, opt_job in self.job_dict[label]['opt'].items(): + # if int(opt_job_name.split('_a')[-1]) > int(recent_opt_job_name.split('_a')[-1]): + # recent_opt_job_name, recent_opt_job = opt_job_name, opt_job + # if recent_opt_job is not None: + # recent_opt_job.rename_output_file() + # self.post_sp_actions(label=label, + # sp_path=os.path.join(recent_opt_job.local_path_to_output_file), + # level=level, + # ) + + # # If opt is not in the job dictionary, the likely explanation is this job has been restarted + # elif 'geo' in self.output[label]['paths']: # Then just use this path directly + # self.post_sp_actions(label=label, + # sp_path=self.output[label]['paths']['geo'], + # level=level, + # ) + + # else: + # raise RuntimeError(f'Unable to set the path for the sp job for species {label}') + + # return if 'sp' not in self.job_dict[label].keys(): # Check whether single-point energy jobs have been spawned yet. # We're spawning the first sp job for this species. self.job_dict[label]['sp'] = dict()