From dd0a55f97394e15945ac4a88aef70d012474c076 Mon Sep 17 00:00:00 2001
From: Sander Vandenhaute <svdenhau@gmail.com>
Date: Thu, 26 Sep 2024 16:41:35 -0400
Subject: [PATCH] also copy cell to avoid future shenanigans

---
 psiflow/functions.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/psiflow/functions.py b/psiflow/functions.py
index 06d0975..71a74fd 100644
--- a/psiflow/functions.py
+++ b/psiflow/functions.py
@@ -122,7 +122,7 @@ def geometry_to_key(geometry: Geometry) -> tuple:
 
             plumed_ = self.plumed_instances[key]
             if geometry.periodic:
-                cell = np.copy(geometry.cell).astype(np.float64)
+                cell = np.copy(geometry.cell).astype(np.float64).copy()
                 plumed_.cmd("setBox", cell)
 
             # set positions