46 lines
865 B
YAML
46 lines
865 B
YAML
# config/param.yaml
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# --- 1. 流程控制 ---
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stages_def:
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p: "preheat"
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m: "md"
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s: "select"
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d: "scf"
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t: "train"
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pr: "predict"
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o: "output"
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# 默认流程
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default_workflow: ["p", "m", "s", "d", "t", "pr"]
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# 自定义调度
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schedule:
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1: ["p", "m", "s", "d", "t", "o"]
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# --- 2. 容错与通知 ---
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control:
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max_retries: 3
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check_interval: 60
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notification:
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enable_log: true
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log_file: "./logs/sys_runtime.log"
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enable_hook: true
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hook_script: "python ./hooks/send_alert.py"
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alert_events: ["fail", "finish"]
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# --- 3. 各模块具体的物理/算法参数 ---
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params:
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preheat:
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temp: 300
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steps: 10000
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# 这里不需要指定 gpumd 路径，只需要指定物理量
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select:
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target_min: 60
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target_max: 120
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init_threshold: 0.01
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scf:
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# 比如指定用 machine.yaml 里的哪个 tool 配置
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tool_key: "vasp" |