From 550321526d33342197ee1ddda6b6e31ea441eb20 Mon Sep 17 00:00:00 2001
From: Wanrun Jiang <58099845+Vibsteamer@users.noreply.github.com>
Date: Sun, 19 Mar 2023 14:29:10 +0800
Subject: [PATCH] bug_fix reproduce.py (#1156)

previous natoms only count #atom of the first element, gives wrong
results or -inf in multiple-element cases

Signed-off-by: Wanrun Jiang <58099845+Vibsteamer@users.noreply.github.com>
---
 dpgen/auto_test/reproduce.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/dpgen/auto_test/reproduce.py b/dpgen/auto_test/reproduce.py
index 4b6a03941..ce4c7483c 100644
--- a/dpgen/auto_test/reproduce.py
+++ b/dpgen/auto_test/reproduce.py
@@ -139,7 +139,7 @@ def post_repro(
         else:
             nframe = len(init_task_result["energies"])
         # idid += nframe
-        natoms = init_task_result["atom_numbs"][0]
+        natoms = np.sum(init_task_result["atom_numbs"])
         if reprod_last_frame:
             init_ener = init_task_result["energies"][-1:]
         else: