Save atomic_numbers as integer list

ACEsuit · Jan 26, 2025 · e157d3a · e157d3a
1 parent df2d16b
commit e157d3a
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/mace/cli/preprocess_data.py b/mace/cli/preprocess_data.py
@@ -240,7 +240,7 @@ def run(args: argparse.Namespace):
             "avg_num_neighbors": avg_num_neighbors,
             "mean": mean,
             "std": std,
-            "atomic_numbers": str(z_table.zs),
+            "atomic_numbers": str([int(z) for z in z_table.zs]),
             "r_max": args.r_max,
         }