# config/param.yaml

# --- 1. 流程控制 ---
stages_def:
  p: "preheat"
  m: "md"
  s: "select"
  d: "scf"
  t: "train"
  pr: "predict"
  o: "output"

# 默认流程
default_workflow: ["p", "m", "s", "d", "t", "pr"]

# 自定义调度
schedule:
  1: ["p", "m", "s", "d", "t", "o"]

# --- 2. 容错与通知 ---
control:
  max_retries: 3
  check_interval: 60

notification:
  enable_log: true
  log_file: "./logs/sys_runtime.log"
  enable_hook: true
  hook_script: "python ./hooks/send_alert.py"
  alert_events: ["fail", "finish"]

# --- 3. 各模块具体的物理/算法参数 ---
params:
  preheat:
    template_file: "run_ramp.in"

  select:
    target_min: 60
    target_max: 120
    init_threshold: 0.01

  scf:
    # 比如指定用 machine.yaml 里的哪个 tool 配置
    tool_key: "vasp"