From 39d23ad03a829a8f17083bae111c4950f1b5d309 Mon Sep 17 00:00:00 2001
From: Calvin Pieters <calvinpieters@gmail.com>
Date: Mon, 31 Jul 2023 09:56:42 +0300
Subject: [PATCH] TrshQCHEM: Added Minimization Error

'Error within run_minimization with minimization method' - Not certain what this error requires, and also if we should troubleshoot it if the job type is a 'conformer'. For now, we will re-run the job under the same conditions and if it fails again, we will declare it not possible to troubleshoot
---
 arc/job/trsh.py | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)

diff --git a/arc/job/trsh.py b/arc/job/trsh.py
index 6716437659..4286a29fcb 100644
--- a/arc/job/trsh.py
+++ b/arc/job/trsh.py
@@ -207,6 +207,11 @@ def determine_ess_status(output_path: str,
                     # ARC cannot run QChem without a valid license. Therefore, we raise an error.
                     # The user should check that the license server is active and that the license file is valid.
                     raise ValueError('QChem license error. Check the license file.')
+                elif 'Error within run_minimization with minimization method' in line:
+                    # This error is unknown currently, so will try to run the job again.
+                    keywords = ['Minimization']
+                    error = 'Error within run_minimization with minimization method'
+                    break
                 if 'MAXIMUM OPTIMIZATION CYCLES REACHED' in line or 'Maximum optimization cycles reached' in line:
                     # '	Maximum number of iterations reached during minimization algorithm.'
 	                # ' Try to increase the number of max iterations or lower threshold for convergence criteria.'
@@ -992,6 +997,28 @@ def trsh_ess_job(label: str,
                 log_message += ' and SYM_IGNORE'
                 trsh_keyword += '\n   SYM_IGNORE     True'
             logger.info(log_message)
+        elif 'Minimization' in job_status['keywords']:
+            # Uncertain what this error is, but assuming it's just an error that means we need to re-run the job under the same conditions
+            # However, if this error persists, we will determine that the job is not converging and so we will
+            # determine it cannot be run and will not try again
+            if 'Minimization' in job_status['error']:
+                logger.warning(f'Could not troubleshoot {job_type} job in {software} for {label} with same conditions - Minimization error persists')
+                couldnt_trsh = True
+                break
+            else:
+                log_message = f'Troubleshooting {job_type} job in {software} for {label} with same conditions'
+                if 'maxiter' in ess_trsh_methods:
+                    log_message += ' and maxiter'
+                    trsh_keyword = '\n   MAX_SCF_CYCLES 1000'
+                if 'max_cycles' in ess_trsh_methods:
+                    log_message += ' and max_cycles'
+                    trsh_keyword = '\n   GEOM_OPT_MAX_CYCLES 250'
+                if 'DIIS_GDM' in ess_trsh_methods:
+                    log_message += ' and DIIS_GDM'
+                    trsh_keyword = '\n   SCF_ALGORITHM DIIS_GDM'
+                if 'SYM_IGNORE' in ess_trsh_methods:
+                    log_message += ' and SYM_IGNORE'
+                    trsh_keyword = '\n   SYM_IGNORE     True'                
         elif 'SYM_IGNORE' not in ess_trsh_methods:  # symmetry - look in manual, no symm if fails
             # change the SCF algorithm and increase max SCF cycles
             log_message = f'Troubleshooting {job_type} job in {software} for {label} using SYM_IGNORE'