From 1eb3a9907817655229603bc328831915f8af5755 Mon Sep 17 00:00:00 2001 From: dulinhan Date: Thu, 25 Apr 2024 14:11:01 -0400 Subject: [PATCH] Add function description on --- dpdata/system.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/dpdata/system.py b/dpdata/system.py index 3be86ef48..fd6352578 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -517,6 +517,15 @@ def check_type_map(self, type_map): self.sort_atom_names(type_map=type_map) def apply_type_map(self, type_map): + """Customize the element symbol order and it should maintain order + consistency in dpgen or deepmd-kit. It is especially recommended + for multiple complexsystems with multiple elements. + + Parameters + ---------- + type_map : list + type_map + """ if type_map is not None and isinstance(type_map, list): self.check_type_map(type_map) else: