From 900db1dd16955c97eba88e7da089764e2c05b8e2 Mon Sep 17 00:00:00 2001
From: Paul Saxe <paul@thesaxes.net>
Date: Fri, 28 Jun 2024 15:25:54 -0400
Subject: [PATCH] Added error termination for non-periodic systems

---
 lammps_step/npt.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/lammps_step/npt.py b/lammps_step/npt.py
index e910a1f..c1b2bad 100644
--- 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
         )