added orca_neb to settings

Author: kfir4444

arc/settings/settings.py

@@ -82,13 +82,14 @@
     'xtb_gsm': 'local',
     'torchani': 'local',
     'openbabel': 'local',
+    'orca_neb': 'local',
 }
 
 # Electronic structure software ARC may access (use lowercase):
 supported_ess = ['cfour', 'gaussian', 'mockter', 'molpro', 'orca', 'qchem', 'terachem', 'onedmin', 'xtb', 'torchani', 'openbabel']
 
 # TS methods to try when appropriate for a reaction (other than user guesses which are always allowed):
-ts_adapters = ['heuristics', 'AutoTST', 'GCN', 'xtb_gsm']
+ts_adapters = ['heuristics', 'AutoTST', 'GCN', 'xtb_gsm', 'orca_neb']
 
 # List here job types to execute by default
 default_job_types = {'conf_opt': True,        # defaults to True if not specified
@@ -162,6 +163,7 @@
                    'molpro': 'input.in',
                    'onedmin': 'input.in',
                    'orca': 'input.in',
+                   'orca_neb': 'input.in',
                    'qchem': 'input.in',
                    'terachem': 'input.in',
                    'xtb': 'input.sh',
@@ -174,6 +176,7 @@
                     'molpro': 'input.out',
                     'onedmin': 'output.out',
                     'orca': 'input.log',
+                    'orca_neb': 'input.log',
                     'qchem': 'output.out',
                     'terachem': 'output.out',
                     'torchani': 'output.yml',
@@ -247,6 +250,14 @@
                     'nnodes': 15,
                     }
 
+orca_neb_settings = {'keyword': {
+                        'interpolation': 'IDPP',
+                        'nnodes': 15,
+                        'preopt': 'true',
+                    },
+                    'level': 'wb97xd/def2tzvp',
+                    }
+
 valid_chars = "-_[]=.,%s%s" % (string.ascii_letters, string.digits)
 
 # A scan with better resolution (lower number here) takes more time to compute,