Add coondition for writing to h5

nomad-coe · Aug 22, 2024 · e2b7dfd · e2b7dfd
1 parent 2b2887b
commit e2b7dfd
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py
@@ -1446,7 +1446,7 @@ def parse_workflow(self):
 
             self.parse_md_workflow(dict(method=method, results=results))
 
-            if flag_fe:
+            if flag_fe and self.archive.m_context:
                 sec_fe_parameters = (
                     self.archive.workflow2.method.free_energy_calculation_parameters[0]
                 )