Update helpers.py

pyiron · Mar 21, 2024 · 4c29329 · 4c29329
1 parent e4cfa7e
commit 4c29329
Showing 1 changed file with 5 additions and 2 deletions.
diff --git a/atomistics/calculators/lammps/helpers.py b/atomistics/calculators/lammps/helpers.py
@@ -131,10 +131,13 @@ def lammps_thermal_expansion_loop(
             Pstop=Pstop,
             Pdamp=Pdamp,
         )
+        volume_lst, temperature_lst = [], [] 
         for l in run_str_rendered.split("\n"):
             lmp_instance.interactive_lib_command(l)
-        volume_md_lst.append(lmp_instance.interactive_volume_getter())
-        temperature_md_lst.append(lmp_instance.interactive_temperatures_getter())
+            volume_lst.append(lmp_instance.interactive_volume_getter())
+            temperature_lst.append(lmp_instance.interactive_temperatures_getter())
+        volume_md_lst.append(np.mean(volume_lst))
+        temperature_md_lst.append(np.mean(temperature_lst))
     lammps_shutdown(lmp_instance=lmp_instance, close_instance=lmp is None)
     return get_thermal_expansion_output(
         temperatures_lst=temperature_md_lst,