Define conformer_sp_level

arc/job/adapter.py

@@ -554,6 +554,8 @@ def set_file_paths(self):
             self.local_path = os.path.join(self.project_directory, 'calcs', folder_name, self.species_label, self.job_name)
         else:
             self.local_path = os.path.join(self.project_directory, 'calcs', folder_name, self.species[0].multi_species, self.job_name)
+        self.local_path_to_input_file = os.path.join(self.local_path, settings['input_filenames'][self.job_adapter]) \
+            if self.job_adapter in settings['input_filenames'] else 'input.gjf'
         self.local_path_to_output_file = os.path.join(self.local_path, settings['output_filenames'][self.job_adapter]) \
             if self.job_adapter in settings['output_filenames'] else 'output.out'
         self.local_path_to_orbitals_file = os.path.join(self.local_path, 'orbitals.fchk')

arc/main.py

@@ -80,6 +80,8 @@
                                          instead (e.g., ``opt_level``).
         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.
@@ -167,7 +169,8 @@
         reactions (list): A list of :ref:`ARCReaction <reaction>` objects.
         level_of_theory (str): A shortcut representing either sp//geometry levels or a composite method.
         composite_method (Level): Composite method.
-        conformer_level (Level): Level of theory for conformer searches.
+        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.
@@ -245,6 +248,8 @@
                  compute_thermo: bool = True,
                  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,
@@ -346,7 +351,8 @@
         # attributes related to level of theory specifications
         self.level_of_theory = level_of_theory
         self.composite_method = composite_method or None
-        self.conformer_level = conformer_level 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
@@ -489,8 +495,10 @@
             restart_dict['compute_thermo'] = self.compute_thermo
         if self.compute_transport:
             restart_dict['compute_transport'] = self.compute_transport
-        if self.conformer_level is not None and str(self.conformer_level).split()[0] != default_levels_of_theory['conformer']:
-            restart_dict['conformer_level'] = self.conformer_level.as_dict()
+        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:
@@ -608,7 +616,8 @@
                                    species_list=self.species,
                                    rxn_list=self.reactions,
                                    composite_method=self.composite_method,
-                                   conformer_level=self.conformer_level,
+                                   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,
@@ -689,7 +698,7 @@
         txt = ''
         txt += f'ARC v{self.__version__}\n'
         txt += f'ARC project {self.project}\n\nLevels of theory used:\n\n'
-        txt += f'Conformers:       {self.conformer_level}\n'
+        txt += f'Conformers:       {self.conformer_opt_level}\n'
         txt += f'TS guesses:       {self.ts_guess_level}\n'
         if self.composite_method is not None:
             txt += f'Composite method: {self.composite_method} {fine_txt}\n'
@@ -975,13 +984,17 @@
 
         logger.info('\n\nUsing the following levels of theory:\n')
 
-        if self.conformer_level is None:
-            self.conformer_level = default_levels_of_theory['conformer']
+        if self.conformer_opt_level is None:
+            self.conformer_opt_level = default_levels_of_theory['conformer']
             default_flag = ' (default)'
         else:
             default_flag = ''
-        self.conformer_level = Level(repr=self.conformer_level)
-        logger.info(f'Conformers:{default_flag} {self.conformer_level}')
+        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:

arc/main_test.py

@@ -84,7 +84,7 @@ def test_as_dict(self):
                                                     'method': 'ccsd(t)-f12',
                                                     'method_type': 'wavefunction',
                                                     'software': 'molpro'},
-                         'conformer_level': {'basis': 'def2svp',
+                         'conformer_opt_level': {'basis': 'def2svp',
                                              'compatible_ess': ['gaussian', 'terachem'],
                                              'method': 'wb97xd',
                                              'method_type': 'dft',
@@ -152,7 +152,7 @@ def test_as_dict(self):
     def test_from_dict(self):
         """Test the from_dict() method of ARC"""
         restart_dict = {'composite_method': '',
-                        'conformer_level': 'b97-d3/6-311+g(d,p)',
+                        'conformer_opt_level': 'b97-d3/6-311+g(d,p)',
                         'freq_level': 'wb97x-d3/6-311+g(d,p)',
                         'freq_scale_factor': 0.96,
                         'opt_level': 'wb97x-d3/6-311+g(d,p)',

arc/plotter.py

@@ -901,6 +901,7 @@
                          im_freqs: Optional[List[List[float]]] = None,
                          log_content: bool = False,
                          before_optimization: bool = True,
+                         conf_sp: Optional[bool] = False,
                          ):
     """
     Save the conformers before or after optimization.
@@ -936,7 +937,10 @@
             content += f'Conformers for {label}, computed using a force field:\n\n'
         else:
             level_of_theory = level_of_theory.simple() if isinstance(level_of_theory, Level) else level_of_theory
-            content += f'Conformers for {label}, optimized at the {level_of_theory} level:\n\n'
+            if not conf_sp:
+                content += f'Conformers for {label}, optimized at the {level_of_theory} level:\n\n'
+            else:
+                content += f'Conformers for {label}, sp at the {level_of_theory} level:\n\n'
         for i, xyz in enumerate(xyzs):
             content += f'conformer {i}:\n'
             if xyz is not None:

arc/reaction_test.py

@@ -1928,7 +1928,7 @@ def test_load_ts_xyz_user_guess_from_files(self):
         Scheduler(project=arc_object.project,
                   species_list=arc_object.species,
                   rxn_list=arc_object.reactions,
-                  conformer_level=arc_object.conformer_level,
+                  conformer_opt_level=arc_object.conformer_opt_level,
                   opt_level=arc_object.opt_level,
                   freq_level=arc_object.freq_level,
                   sp_level=arc_object.sp_level,
@@ -1950,7 +1950,7 @@ def test_load_ts_xyz_user_guess_from_files(self):
         Scheduler(project=arc_object.project,
                   species_list=arc_object.species,
                   rxn_list=arc_object.reactions,
-                  conformer_level=arc_object.conformer_level,
+                  conformer_opt_level=arc_object.conformer_opt_level,
                   opt_level=arc_object.opt_level,
                   freq_level=arc_object.freq_level,
                   sp_level=arc_object.sp_level,