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nep框架重构

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koko
2025-12-09 09:25:16 +08:00
parent 90e3d95b16
commit e11918b6cf
1 changed files with 2 additions and 2 deletions
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4
config/param.yaml
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@@ -1,10 +1,10 @@
# param.yaml
project: "LiYCl_Auto"
project: "LGPS"
# 1. 初始文件定义 (对应 data/ 目录)
files:
poscar: "LiYCl.vasp"
poscar: "LGPS.vasp"
potcar: "POTCAR"
initial_pot: "nep89.txt" # 第一轮 MD 用的势函数