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ReactionMechanismGenerator · Oct 12, 2024 · 9babee7 · 9babee7
1 parent 7d634e1
commit 9babee7
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Showing 7 changed files with 7 additions and 7 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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'