Another small bug in wfl.generate.md constant pressure

libAtoms · Oct 30, 2024 · f4d30db · f4d30db
1 parent b734787
commit f4d30db
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/wfl/generate/md/__init__.py b/wfl/generate/md/__init__.py
@@ -164,7 +164,7 @@ def _get_temperature(atoms):
         at.calc = calculator
         if pressure_use is not None and compressibility_au is None:
             pressure_use = sample_pressure(pressure_use, at, rng=rng)
-            at.info['MD_pressure_GPa'] = pressure
+            at.info['MD_pressure_GPa'] = pressure_use
             # convert to ASE internal units
             pressure_use *= GPa