From f4d30dbe1dfaee28d3f61f1a5b150c62728f8754 Mon Sep 17 00:00:00 2001
From: Noam Bernstein <noam.bernstein@nrl.navy.mil>
Date: Wed, 30 Oct 2024 14:50:09 -0400
Subject: [PATCH] Another small bug in wfl.generate.md constant pressure

---
 wfl/generate/md/__init__.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/wfl/generate/md/__init__.py b/wfl/generate/md/__init__.py
index b36a6e89..bf2dbcee 100644
--- 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