cleans

arc/job/trsh.py

@@ -900,7 +900,6 @@ def trsh_ess_job(label: str,
         logger_phrase = f'Troubleshooting {job_type} job in {software} for {label}'
         logger_info = []
         couldnt_trsh = True
-        fine = fine
         attempted_ess_trsh_methods = ess_trsh_methods.copy() if ess_trsh_methods else None
         # Check if Checkfile removal is in the keywords. Removal occurs when:
         # - Basis Set Mismatch
@@ -963,7 +962,10 @@ def trsh_ess_job(label: str,
                 formatted_string += f', {i}'
             logger_info.append(formatted_string)
 
-
+        # Remove qc from ess_trsh_methods if 'no_qc' is in the keywords
+        ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_no_qc(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh)
+        if 'no_qc' in ess_trsh_methods:
+            logger_info.append('removed QC')
 
 
         # Check if memory is in the keyword
@@ -1820,7 +1822,7 @@ def trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -
     Check if the job requires change of scf
     """
     scf_pattern = r"scf=\((.*?)\)" # e.g., scf=(xqc,MaxCycle=1000), will match xqc,MaxCycle=1000
-    if 'SCF' in job_status['keywords'] and 'scf=(qc)' not in ess_trsh_methods:
+    if 'SCF' in job_status['keywords'] and 'scf=(qc)' not in ess_trsh_methods and 'n_qc' not in ess_trsh_methods:
         # try both qc and nosymm
         ess_trsh_methods.append('scf=(qc)')
         couldnt_trsh = False
@@ -1845,6 +1847,9 @@ def trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -
         ess_trsh_methods.append('scf=(Noincfock)')
         ess_trsh_methods.append('scf=(NoVarAcc)')
         couldnt_trsh = False
+    if 'no_qc' in ess_trsh_methods and 'scf=(qc)' in ess_trsh_methods:
+        ess_trsh_methods.remove('scf=(qc)')
+        couldnt_trsh = False
 
     if any('scf' in keyword for keyword in ess_trsh_methods):
         scf_list = [match for element in ess_trsh_methods for match in re.findall(scf_pattern, element)] if any(re.search(scf_pattern, element) for element in ess_trsh_methods) else []
@@ -2011,3 +2016,16 @@ def prioritize_opt_methods(opt_methods):
 
     return filtered_methods
 
+def trsh_keyword_no_qc(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -> Tuple[List, List, bool]:
+    """
+    When a job fails with no qc, there are two possible solutions based upon the error message:
+    1. If SCF fails, then try to change the algorithm to LQA.
+    2. If SCF fails, then try to change the algorithm to LQA.
+    """
+    if 'no_xqc' in job_status['keywords'] and 'scf=(qc)' in ess_trsh_methods:
+        ess_trsh_methods.remove('scf=(qc)')
+        ess_trsh_methods.append('no_xqc')
+        couldnt_trsh = False
+
+
+    return ess_trsh_methods, trsh_keyword, couldnt_trsh