Added only_process to main and Scheduler

Author: alongd

arc/main.py

@@ -153,6 +153,7 @@ class ARC(object):
         output (dict, optional): Output dictionary with status and final QM file paths for all species.
                                  Only used for restarting.
         running_jobs (dict, optional): A dictionary of jobs submitted in a precious ARC instance, used for restarting.
+        only_process (bool, optional): Whether to only run statmech and process runs from a (restart) input file.
 
     Attributes:
         project (str): The project's name. Used for naming the working directory.
@@ -218,6 +219,7 @@ class ARC(object):
         three_params (bool): Compute rate coefficients using the modified three-parameter Arrhenius equation
                              format (``True``) or classical two-parameter Arrhenius equation format (``False``).
         trsh_ess_jobs (bool): Whether to attempt troubleshooting failed ESS jobs. Default is ``True``.
+        only_process (bool): Whether to only run statmech and process runs from a (restart) input file.
     """
 
     def __init__(self,
@@ -246,6 +248,7 @@ def __init__(self,
                  level_of_theory: str = '',
                  max_job_time: Optional[float] = None,
                  n_confs: int = 10,
+                 only_process: bool = False,
                  opt_level: Optional[Union[str, dict, Level]] = None,
                  orbitals_level: Optional[Union[str, dict, Level]] = None,
                  output: Optional[dict] = None,
@@ -315,6 +318,7 @@ def __init__(self,
         self.bac_type = bac_type
         self.arkane_level_of_theory = Level(repr=arkane_level_of_theory) if arkane_level_of_theory is not None else None
         self.freq_scale_factor = freq_scale_factor
+        self.only_process = only_process
 
         # attributes related to level of theory specifications
         self.level_of_theory = level_of_theory
@@ -465,6 +469,8 @@ def as_dict(self) -> dict:
             restart_dict['conformer_level'] = self.conformer_level.as_dict()
         if self.dont_gen_confs:
             restart_dict['dont_gen_confs'] = self.dont_gen_confs
+        if self.only_process:
+            restart_dict['only_process'] = self.only_process
         restart_dict['e_confs'] = self.e_confs
         restart_dict['ess_settings'] = self.ess_settings
         if self.freq_level is not None:
@@ -581,6 +587,7 @@ def execute(self) -> dict:
                                    dont_gen_confs=self.dont_gen_confs,
                                    trsh_ess_jobs=self.trsh_ess_jobs,
                                    fine_only=self.fine_only,
+                                   only_process=self.only_process,
                                    )
 
         save_yaml_file(path=os.path.join(self.project_directory, 'output', 'status.yml'), content=self.scheduler.output)

arc/scheduler.py

@@ -161,6 +161,7 @@ class Scheduler(object):
         kinetics_adapter (str, optional): The statmech software to use for kinetic rate coefficient calculations.
         freq_scale_factor (float, optional): The harmonic frequencies scaling factor.
         trsh_ess_jobs (bool, optional): Whether to attempt troubleshooting failed ESS jobs. Default is ``True``.
+        only_process (bool, optional): Whether to only run statmech and process runs from a (restart) input file.
 
     Attributes:
         project (str): The project's name. Used for naming the working directory.
@@ -247,6 +248,7 @@ def __init__(self,
                  trsh_ess_jobs: Optional[bool] = True,
                  kinetics_adapter: str = 'arkane',
                  freq_scale_factor: float = 1.0,
+                 only_process: bool = False,
                  ) -> None:
 
         self.project = project
@@ -482,7 +484,7 @@ def __init__(self,
                     species.ts_conf_spawned = True
         self.save_restart = True
         self.timer = True
-        if not self.testing:
+        if not self.testing and not only_process:
             self.schedule_jobs()
 
     def schedule_jobs(self):