From f7c6db98fac9cdceaf25c052728db7e34cde139e Mon Sep 17 00:00:00 2001
From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com>
Date: Tue, 13 Jan 2026 05:25:15 +0000
Subject: [PATCH 1/2] Initial plan


From 83b82bdba381f5ecf153788d6c04125fcb01b550 Mon Sep 17 00:00:00 2001
From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com>
Date: Tue, 13 Jan 2026 05:29:27 +0000
Subject: [PATCH 2/2] fix(cp2k): extract scalar values for math.isclose()
 comparison

Co-authored-by: njzjz <9496702+njzjz@users.noreply.github.com>
---
 dpdata/cp2k/output.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py
index bd827595e..bf575f728 100644
--- a/dpdata/cp2k/output.py
+++ b/dpdata/cp2k/output.py
@@ -65,7 +65,7 @@ def __next__(self):
         # assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True')
         # assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True')
         assert math.isclose(
-            log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6
+            log_info_dict["energies"][0], xyz_info_dict["energies"][0], abs_tol=1.0e-6
         ), (
             log_info_dict["energies"],
             xyz_info_dict["energies"],