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nep框架重构

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koko
2025-12-09 09:44:42 +08:00
parent 2ed55d77be
commit 283fee001b
1 changed files with 6 additions and 0 deletions
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6
config/machine.yaml
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@@ -1,6 +1,12 @@
machine_name: "Local_Test_Env" machine_name: "Local_Test_Env"
root_dir: "." # <--- 请修改这里为你的实际路径 root_dir: "." # <--- 请修改这里为你的实际路径
paths:
# 必须填写入完整的绝对路径，确保 Python 无论在哪里执行都能找到它
gpumdkit: "/cluster/home/koko125/tool/GPUMDkit/gpumdkit.sh"
# 如果你的 nep 可执行文件也有特定路径，也可以放在这里
nep_exe: "/cluster/home/koko125/tool/GPUMD/src/nep"
# 脚本库位置 # 脚本库位置
script_dir: "config/scripts" script_dir: "config/scripts"