Raise error on non-zero pressure

pyiron · Jun 28, 2021 · 2b654b5 · 2b654b5
1 parent 895b78a
commit 2b654b5
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/pyiron_atomistics/vasp/base.py b/pyiron_atomistics/vasp/base.py
@@ -963,8 +963,10 @@ def calc_minimize(
         else:
             if pressure == 0.0:
                 self.input.incar["ISIF"] = 3
-            else:
+            elif pressure is None:
                 self.input.incar["ISIF"] = 2
+            else:
+                raise ValueError("Non-zero pressure not supported!")
 
         if max_iter:
             electronic_steps = max_iter