nep框架重构

2025-12-09 09:34:36 +08:00
parent e11918b6cf
commit 4aacef331e
2 changed files with 41 additions and 23 deletions
--- a/config/param.yaml
+++ b/config/param.yaml
@@ -7,6 +7,7 @@ files:
  poscar: "LGPS.vasp"
  potcar: "POTCAR"
  initial_pot: "nep89.txt" # 第一轮 MD 用的势函数
+  label: "Li Ge P S"

 # 2. 迭代流程控制
 iterations: