fix write call in script

zadorlab · Dec 10, 2024 · 3fcc270 · 3fcc270
1 parent 827506c
commit 3fcc270
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pynta/almace/wrapper_almace.py b/pynta/almace/wrapper_almace.py
@@ -27,7 +27,7 @@ def calculate(self, atoms, properties, system_changes):
         atoms.calc = calc
         atoms.get_potential_energy()
         atoms.get_forces()
-        write(atoms,"out.xyz")
+        write("out.xyz", atoms)
         """
 
         with open("temp_script.py",'w') as f: