Small bug in wfl.generate.md constant pressure

libAtoms · Oct 30, 2024 · b734787 · b734787
1 parent 918166a
commit b734787
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/wfl/generate/md/__init__.py b/wfl/generate/md/__init__.py
@@ -202,7 +202,7 @@ def _get_temperature(atoms):
 
             if pressure_use is not None:
                 md_constructor = NPTBerendsen
-                stage_kwargs['pressure_au'] = pressure
+                stage_kwargs['pressure_au'] = pressure_use
                 stage_kwargs['compressibility_au'] = compressibility_au
                 stage_kwargs['taut'] = temperature_tau * fs
                 stage_kwargs['taup'] = pressure_tau * fs if pressure_tau is not None else temperature_tau * fs * 3