Define conformer_sp_level

arc/main.py

@@ -81,6 +81,7 @@ class ARC(object):
         composite_method (str, dict, Level, optional): Composite method.
         conformer_level (str, dict, Level, optional): Level of theory for conformer searches.
         conformer_opt_level (str, dict, Level, optional): Level of theory for conformer searches, interchangable with `conformer_level`.
+        conformer_sp_level (str, dict, Level, optional): Level of theory for conformer sp jobs after opt.
         opt_level (str, dict, Level, optional): Level of theory for geometry optimization.
         freq_level (str, dict, Level, optional): Level of theory for frequency calculations.
         sp_level (str, dict, Level, optional): Level of theory for single point calculations.
@@ -169,6 +170,7 @@ class ARC(object):
         level_of_theory (str): A shortcut representing either sp//geometry levels or a composite method.
         composite_method (Level): Composite method.
         conformer_opt_level (Level): Level of theory for conformer searches.
+        conformer_sp_level (str, dict, Level, optional): Level of theory for conformer sp jobs after opt.
         opt_level (Level): Level of theory for geometry optimization.
         freq_level (Level): Level of theory for frequency calculations.
         sp_level (Level): Level of theory for single point calculations.
@@ -247,6 +249,7 @@ def __init__(self,
                  compute_transport: bool = False,
                  conformer_level: Optional[Union[str, dict, Level]] = None,
                  conformer_opt_level: Optional[Union[str, dict, Level]] = None,
+                 conformer_sp_level: Optional[Union[str, dict, Level]] = None,
                  dont_gen_confs: List[str] = None,
                  e_confs: float = 5.0,
                  ess_settings: Dict[str, Union[str, List[str]]] = None,
@@ -349,6 +352,7 @@ def __init__(self,
         self.level_of_theory = level_of_theory
         self.composite_method = composite_method or None
         self.conformer_opt_level = conformer_level or conformer_opt_level or None
+        self.conformer_sp_level = conformer_sp_level or None
         self.opt_level = opt_level or None
         self.freq_level = freq_level or None
         self.sp_level = sp_level or None
@@ -493,6 +497,8 @@ def as_dict(self) -> dict:
             restart_dict['compute_transport'] = self.compute_transport
         if self.conformer_opt_level is not None:
             restart_dict['conformer_opt_level'] = self.conformer_opt_level.as_dict()
+        if self.conformer_sp_level is not None:
+            restart_dict['conformer_sp_level'] = self.conformer_sp_level.as_dict()
         if self.dont_gen_confs:
             restart_dict['dont_gen_confs'] = self.dont_gen_confs
         if self.ts_adapters is not None:
@@ -611,6 +617,7 @@ def execute(self) -> dict:
                                    rxn_list=self.reactions,
                                    composite_method=self.composite_method,
                                    conformer_opt_level=self.conformer_opt_level,
+                                   conformer_sp_level=self.conformer_sp_level,
                                    opt_level=self.opt_level,
                                    freq_level=self.freq_level,
                                    sp_level=self.sp_level,
@@ -985,6 +992,10 @@ def set_levels_of_theory(self):
         self.conformer_opt_level = Level(repr=self.conformer_opt_level)
         logger.info(f'Conformers opt:{default_flag} {self.conformer_opt_level}')
 
+        if self.conformer_sp_level is not None:
+            self.conformer_sp_level = Level(repr=self.conformer_sp_level)
+            logger.info(f'Conformers sp: {self.conformer_sp_level}')
+
         if self.reactions or any([spc.is_ts for spc in self.species]):
             if not self.ts_guess_level:
                 self.ts_guess_level = default_levels_of_theory['ts_guesses']

arc/scheduler.py

@@ -131,6 +131,7 @@ class Scheduler(object):
         project_directory (str): Folder path for the project: the input file path or ARC/Projects/project-name.
         composite_method (str, optional): A composite method to use.
         conformer_opt_level (Union[str, dict], optional): The level of theory to use for conformer comparisons.
+        conformer_sp_level (Union[str, dict], optional): The level of theory to use for conformer sp jobs.
         opt_level (Union[str, dict], optional): The level of theory to use for geometry optimizations.
         freq_level (Union[str, dict], optional): The level of theory to use for frequency calculations.
         sp_level (Union[str, dict], optional): The level of theory to use for single point energy calculations.
@@ -203,6 +204,7 @@ class Scheduler(object):
                         Allowed values are He, Ne, Ar, Kr, H2, N2, O2.
         composite_method (str): A composite method to use.
         conformer_opt_level (dict): The level of theory to use for conformer comparisons.
+        conformer_sp_level (dict): The level of theory to use for conformer sp jobs.
         opt_level (dict): The level of theory to use for geometry optimizations.
         freq_level (dict): The level of theory to use for frequency calculations.
         sp_level (dict): The level of theory to use for single point energy calculations.
@@ -231,6 +233,7 @@ def __init__(self,
                  project_directory: str,
                  composite_method: Optional[Level] = None,
                  conformer_opt_level: Optional[Level] = None,
+                 conformer_sp_level: Optional[Level] = None,
                  opt_level: Optional[Level] = None,
                  freq_level: Optional[Level] = None,
                  sp_level: Optional[Level] = None,
@@ -311,6 +314,7 @@ def __init__(self,
         self.servers = list()
         self.composite_method = composite_method
         self.conformer_opt_level = conformer_opt_level
+        self.conformer_sp_level = conformer_sp_level
         self.ts_guess_level = ts_guess_level
         self.opt_level = opt_level
         self.freq_level = freq_level