logger_info = []
couldnt_trsh = True
fine = False
-
+ 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
# - Corrupt or Incomplete Data
@@ -1041,8 +1041,8 @@ Source code for arc.job.trsh
# Check if SCF is in the keyword
ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh)
- if 'scf=(NDump=30)' in ess_trsh_methods:
- logger_info.append('using scf=(NDump=30)')
+ if 'scf=(NDamp=30)' in ess_trsh_methods:
+ logger_info.append('using scf=(NDamp=30)')
if 'scf=(qc)' in ess_trsh_methods:
logger_info.append('using scf=(qc)')
if 'scf=(NoDIIS)' in ess_trsh_methods:
@@ -1058,6 +1058,7 @@ Source code for arc.job.trsh
if fine:
logger_info.append('using a fine grid')
+
# Check if memory is in the keyword
if 'Memory' in job_status['keywords'] and 'too high' not in job_status['error'] and server is not None:
# Increase memory allocation
@@ -1068,8 +1069,15 @@ Source code for arc.job.trsh
logger.info(f'Troubleshooting {job_type} job in {software} for {label} using more memory: {memory} GB '
f'instead of {memory_gb} GB')
ess_trsh_methods.append('memory')
- # Log information
- if logger_info:
+
+ if attempted_ess_trsh_methods:
+ if attempted_ess_trsh_methods == ess_trsh_methods:
+ logger.info(f'{logger_phrase} was not successful. Already attempted all possible troubleshooting methods. Will not troubleshoot again.')
+ couldnt_trsh = True
+ else:
+ if logger_info:
+ logger.info(f'{logger_phrase} {", ".join(logger_info)}')
+ elif logger_info:
logger.info(f'{logger_phrase} {", ".join(logger_info)}')
elif software == 'qchem':
@@ -1758,13 +1766,17 @@ Source code for arc.job.trsh
# try both qc and nosymm
ess_trsh_methods.append('scf=(qc)')
couldnt_trsh = False
- elif 'SCF' in job_status['keywords'] and 'scf=(NDump=30)' not in ess_trsh_methods:
+ elif 'SCF' in job_status['keywords'] and 'scf=(NDamp=30)' not in ess_trsh_methods:
# Switching off Pulay's Direct Inversion
- ess_trsh_methods.append('scf=(NDump=30)')
+ ess_trsh_methods.append('scf=(NDamp=30)')
couldnt_trsh = False
elif 'SCF' in job_status['keywords'] and 'scf=(NoDIIS)' not in ess_trsh_methods:
ess_trsh_methods.append('scf=(NoDIIS)')
couldnt_trsh = False
+ elif 'SCF' in job_status['keywords'] and 'guess=INDO' not in ess_trsh_methods:
+ ess_trsh_methods.append('guess=INDO')
+ couldnt_trsh = False
+ trsh_keyword.append('guess=INDO')
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 []
trsh_keyword.append('scf=(' + ','.join(scf_list) + ')')