round coord before writing it with f-string

deepmodeling · Jan 7, 2025 · 513bfb2 · 513bfb2
1 parent 36429f3
commit 513bfb2
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/dpdata/plugins/n2p2.py b/dpdata/plugins/n2p2.py
@@ -182,7 +182,7 @@ def to_labeled_system(self, data, file_name: FileType, **kwargs):
         natom = len(data["atom_types"])
         atom_names = data["atom_names"]
         for frame in range(nframe):
-            coord = data["coords"][frame] / length_convert
+            coord = np.round(data["coords"][frame] / length_convert, 6)
             force = data["forces"][frame] / force_convert
             energy = data["energies"][frame] / energy_convert
             cell = data["cells"][frame] / length_convert