Added error termination for non-periodic systems

molssi-seamm · Jun 28, 2024 · 900db1d · 900db1d
1 parent d5fef66
commit 900db1d
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/lammps_step/npt.py b/lammps_step/npt.py
@@ -146,6 +146,10 @@ def get_input(self, extras=None):
 
         self.description = []
 
+        _, configuration = self.get_system_configuration()
+        if configuration.periodicity == 0:
+            raise RuntimeError("Cannot run NPT dynamics on non-periodic system!")
+
         P = self.parameters.current_values_to_dict(
             context=seamm.flowchart_variables._data
         )