Temporarily remove step limit on TS opt

ReactionMechanismGenerator · Dec 16, 2024 · d26b253 · d26b253
1 parent 3228ff9
commit d26b253
Show file tree

Hide file tree

Showing 2 changed files with 1 addition and 1 deletion.
diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py
@@ -267,7 +267,7 @@ def write_input_file(self) -> None:
             self.level.method = 'cbs-qb3'
 
         # Job type specific options
-        max_c = 100
+        max_c = 1000
         if 'trsh' in self.args and 'trsh' in self.args['trsh']:
             for item in self.args['trsh']['trsh']:
                 match = re.search(r'maxcycle=(\d+)', item)

diff --git a/dockerfiles/alias_print.sh b/dockerfiles/alias_print.sh