diff --git a/arc/job/adapters/cfour.py b/arc/job/adapters/cfour.py index b8678811d5..458d33f644 100644 --- a/arc/job/adapters/cfour.py +++ b/arc/job/adapters/cfour.py @@ -217,7 +217,7 @@ def write_input_file(self) -> None: elif self.job_type in ['freq', 'optfreq', 'scan']: raise NotImplementedError(f'CFour cannot execute frequency computations or scans, ' f'got job type {self.job_type}') - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: pass input_dict['keywords'] = ','.join(key for key in keywords) diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py index b0b0fa0464..476af80e67 100644 --- a/arc/job/adapters/gaussian.py +++ b/arc/job/adapters/gaussian.py @@ -312,7 +312,7 @@ def write_input_file(self) -> None: elif self.job_type == 'optfreq': input_dict['job_type_2'] = 'freq IOp(7/33=1)' - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: input_dict['job_type_1'] = f'integral=(grid=ultrafine, {integral_algorithm})' if input_dict['trsh']: input_dict['trsh'] += ' ' diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 352cfefe0f..d62522acf5 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -241,7 +241,7 @@ def write_input_file(self) -> None: elif self.job_type in ['freq', 'optfreq']: input_dict['job_type_2'] = '{frequencies;\nthermo;\nprint,HESSIAN,thermo;}' - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: pass elif self.job_type == 'scan': diff --git a/arc/job/adapters/orca.py b/arc/job/adapters/orca.py index 0e8608b6e0..d64340af7b 100644 --- a/arc/job/adapters/orca.py +++ b/arc/job/adapters/orca.py @@ -293,7 +293,7 @@ def write_input_file(self) -> None: logger.info('Using numerical frequencies calculation in Orca. Note: This job might therefore be ' 'time-consuming.') - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: input_dict['job_type_1'] = 'sp' elif self.job_type == 'scan': diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index 8c3e89f7f2..1c66efec21 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -238,7 +238,7 @@ def write_input_file(self) -> None: elif self.job_type == 'freq': input_dict['job_type_1'] = 'freq' - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: input_dict['job_type_1'] = 'sp' elif self.job_type == 'orbitals': diff --git a/arc/job/adapters/terachem.py b/arc/job/adapters/terachem.py index 59862e2e8c..c1d477012c 100644 --- a/arc/job/adapters/terachem.py +++ b/arc/job/adapters/terachem.py @@ -250,7 +250,7 @@ def write_input_file(self) -> None: elif self.job_type == 'freq': input_dict['job_type_1'] = 'frequencies' - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: input_dict['job_type_1'] = 'energy' if self.job_type == 'scan' \ diff --git a/arc/job/adapters/xtb_adapter.py b/arc/job/adapters/xtb_adapter.py index 6f9108737b..14f62bbe1d 100644 --- a/arc/job/adapters/xtb_adapter.py +++ b/arc/job/adapters/xtb_adapter.py @@ -234,7 +234,7 @@ def write_input_file(self) -> None: elif self.job_type in ['fukui']: directives += ' --vfukui' - elif self.job_type == 'sp': + elif self.job_type in ['sp', 'conf_sp']: pass directives += f' --{self.level.method}' if self.level is not None and self.level.method != 'xtb' else ' --gfn2'