functional-test final

arc/checks/common.py

@@ -37,7 +37,7 @@ def get_i_from_job_name(job_name: str) -> Optional[int]:
     """
     i = None
     if 'conf_opt' in job_name:
-        i = int(job_name[8:])
+        i = int(job_name[9:])
     elif 'conf_sp' in job_name:
         i = int(job_name[7:])
     elif 'tsg' in job_name:

arc/job/adapter.py

@@ -693,6 +693,7 @@ def _set_job_number(self):
                     job_num = 0
             self.job_num = job_num
         # 2. Set other related attributes job_name and job_server_name.
+        self.job_server_name = self.job_server_name or 'a' + str(self.job_num)
         if self.conformer is not None and self.job_name is None:
             self.job_name = f'{self.job_type}_{self.conformer}_{self.job_server_name}'
         elif self.tsg is not None and (self.job_name is None or 'tsg_a' in self.job_name):
@@ -1095,7 +1096,7 @@ def _log_job_execution(self):
                 local = 'local '
             else:
                 server = f' on {self.server}'
-        if 'conformer' in self.job_name or 'tsg' in self.job_name:
+        if 'conf_opt' in self.job_name or 'tsg' in self.job_name:
             job_server_name = f' ({self.job_server_name})'
         execution_type = {'incore': 'incore job', 'queue': 'queue job', 'pipe': 'job array (pipe)'}[self.execution_type]
         pivots = f' for pivots {[[tor[1] + 1, tor[2] + 1] for tor in self.torsions]}' if self.torsions is not None else ''

arc/job/adapters/terachem.py

@@ -239,7 +239,7 @@ def write_input_file(self) -> None:
             input_dict['dispersion'] = 'no'
 
         # Job type specific options
-        if self.job_type in ['conformer', 'opt', 'scan']:
+        if self.job_type in ['conf_opt', 'opt', 'scan']:
             input_dict['job_type_1'] = 'minimize\n' \
                                        'new_minimizer yes'
             if self.fine:

arc/job/trsh.py

@@ -229,7 +229,7 @@ def determine_ess_status(output_path: str,
                     done = True
                     # If this is an opt job, we must also check that the max num of cycles hasn't been reached,
                     # so don't break yet.
-                    if 'opt' not in job_type and 'conformer' not in job_type and 'ts' not in job_type:
+                    if 'opt' not in job_type and 'conf_opt' not in job_type and 'ts' not in job_type:
                         break
                 elif 'SCF failed' in line:
                     keywords = ['SCF']
@@ -245,7 +245,7 @@ def determine_ess_status(output_path: str,
                 elif 'Invalid charge/multiplicity combination' in line:
                     raise SpeciesError(f'The multiplicity and charge combination for species '
                                        f'{species_label} are wrong.')
-                if 'opt' in job_type or 'conformer' in job_type or 'ts' in job_type:
+                if 'opt' in job_type or 'conf_opt' in job_type or 'ts' in job_type:
                     if 'MAXIMUM OPTIMIZATION CYCLES REACHED' in line:
                         keywords = ['MaxOptCycles']
                         error = 'Maximum optimization cycles reached.'

arc/scheduler.py

@@ -549,7 +549,7 @@ def schedule_jobs(self):
                     continue
                 job_list = self.running_jobs[label]
                 for job_name in job_list:
-                    if 'conformer' in job_name:
+                    if 'conf_opt' in job_name:
                         i = get_i_from_job_name(job_name)
                         job = self.job_dict[label]['conf_opt'][i]
                         if not (job.job_id in self.server_job_ids and job.job_id not in self.completed_incore_jobs):
@@ -562,7 +562,7 @@ def schedule_jobs(self):
                             # Just terminated a conformer job.
                             # Are there additional conformer jobs currently running for this species?
                             for spec_jobs in job_list:
-                                if 'conformer' in spec_jobs and spec_jobs != job_name:
+                                if 'conf_opt' in spec_jobs and spec_jobs != job_name:
                                     break
                             else:
                                 # All conformer jobs terminated.
@@ -599,7 +599,7 @@ def schedule_jobs(self):
                                 self.run_conformer_jobs(labels=[label])
                             self.timer = False
                             break
-                    elif 'opt' in job_name:
+                    elif 'opt' in job_name and 'conf_opt' not in job_name:
                         # val is 'opt1', 'opt2', etc., or 'optfreq1', optfreq2', etc.
                         job = self.job_dict[label]['opt'][job_name]
                         if not (job.job_id in self.server_job_ids and job.job_id not in self.completed_incore_jobs):
@@ -3133,7 +3133,7 @@ def get_completed_incore_jobs(self):
                 if i is None:
                     job_type = '_'.join(job_name.split('_')[:-1])  # Consider job types such as 'directed_scan'.
                     job = self.job_dict[label][job_type][job_name]
-                elif 'conformer' in job_name:
+                elif 'conf_opt' in job_name:
                     job = self.job_dict[label]['conf_opt'][i]
                 elif 'tsg' in job_name:
                     job = self.job_dict[label]['tsg'][i]
@@ -3660,9 +3660,9 @@ def save_restart_dict(self):
                     self.restart_dict['running_jobs'][spc.label] = \
                         [self.job_dict[spc.label][job_name.rsplit('_', 1)[0]][job_name].as_dict()
                          for job_name in self.running_jobs[spc.label]
-                         if 'conformer' not in job_name and 'tsg' not in job_name] \
+                         if 'conf_opt' not in job_name and 'tsg' not in job_name] \
                         + [self.job_dict[spc.label]['conf_opt'][get_i_from_job_name(job_name)].as_dict()
-                           for job_name in self.running_jobs[spc.label] if 'conformer' in job_name] \
+                           for job_name in self.running_jobs[spc.label] if 'conf_opt' in job_name] \
                         + [self.job_dict[spc.label]['tsg'][get_i_from_job_name(job_name)].as_dict()
                            for job_name in self.running_jobs[spc.label] if 'tsg' in job_name]
             logger.debug(f'Dumping restart dictionary:\n{self.restart_dict}')

arc/testing/restart/3_restart_bde/restart.yml

@@ -43,7 +43,8 @@ irc_level:
 job_memory: 14
 job_types:
   bde: true
-  conformers: true
+  conf_opt: true
+  conf_sp: false
   fine: true
   freq: true
   irc: true
@@ -78,7 +79,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: false
+      conf_opt: false
+      conf_sp: false
       fine: false
       freq: false
       irc: true
@@ -105,7 +107,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -131,7 +134,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -156,7 +160,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -181,7 +186,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true
@@ -206,7 +212,8 @@ output:
     job_types:
       bde: true
       composite: false
-      conformers: true
+      conf_opt: true
+      conf_sp: false
       fine: true
       freq: true
       irc: true