diff --git a/arc/scheduler.py b/arc/scheduler.py index b41e45925c..7219788b90 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -1260,7 +1260,6 @@ def run_sp_job(self, """ level = level or self.sp_level - # 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'] \ @@ -1295,40 +1294,6 @@ def run_sp_job(self, self.job_dict[label]['sp'] = dict() if self.composite_method: raise SchedulerError(f'run_sp_job() was called for {label} which has a composite method level of theory') - if 'mrci' in level.method: - if self.job_dict[label]['sp']: - # Parse orbital information from the CCSD job, then run MRCI - job0 = None - job_name_0 = 0 - for job_name, job in self.job_dict[label]['sp'].items(): - if int(job_name.split('_a')[-1]) > job_name_0: - job_name_0 = int(job_name.split('_a')[-1]) - job0 = job - with open(job0.local_path_to_output_file, 'r') as f: - lines = f.readlines() - core = val = 0 - for line in lines: - if 'NUMBER OF CORE ORBITALS' in line: - core = int(line.split()[4]) - elif 'NUMBER OF VALENCE ORBITALS' in line: - val = int(line.split()[4]) - if val * core: - break - else: - raise SchedulerError(f'Could not determine number of core and valence orbitals from CCSD ' - f'sp calculation for {label}') - self.species_dict[label].occ = val + core # the occupied orbitals are the core and valence orbitals - self.run_job(label=label, - xyz=self.species_dict[label].get_xyz(generate=False), - level_of_theory='ccsd/vdz', - job_type='sp') - else: - # MRCI was requested but no sp job ran for this species, run CCSD first - logger.info(f'running a CCSD job for {label} before MRCI') - self.run_job(label=label, - xyz=self.species_dict[label].get_xyz(generate=False), - level_of_theory='ccsd/vdz', - job_type='sp') if self.job_types['sp']: if self.species_dict[label].multi_species: if self.output_multi_spc[self.species_dict[label].multi_species].get('sp', False):