Added levels_ess to settings

To allow users to associate levels of theory (phrases of methods or basis sets) with the desired ESS
ReactionMechanismGenerator · Mar 28, 2019 · 36641a4 · 36641a4
1 parent fbac2b8
commit 36641a4
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/arc/settings.py b/arc/settings.py
@@ -45,6 +45,14 @@
     }
 }
 
+# List here (complete or partial) phrases of methods or basis sets you'd like to associate to specific ESS
+# Format is levels_ess = {ess: ['phrase1', 'phrase2'], ess2: ['phrase3', 'phrase3']}
+levels_ess = {
+    'gaussian': ['b3lyp'],
+    'molpro': ['ccsd', 'cisd', 'vpz'],
+    'qchem': ['m06-2x', 'def2']
+}
+
 check_status_command = {'OGE': 'export SGE_ROOT=/opt/sge; /opt/sge/bin/lx24-amd64/qstat',
                         'Slurm': '/usr/bin/squeue'}