nep框架重构

config/param.yaml

@@ -1,44 +1,55 @@
-# config/param.yaml
+# param.yaml
 
-# --- 1. 流程控制 ---
-stages_def:
-  p: "preheat"
-  m: "md"
-  s: "select"
-  d: "scf"
-  t: "train"
-  pr: "predict"
-  o: "output"
+project: "LiYCl_Auto"
 
-# 默认流程
-default_workflow: ["p", "m", "s", "d", "t", "pr"]
+# 1. 初始文件定义 (对应 data/ 目录)
+files:
+  poscar: "LiYCl.vasp"
+  potcar: "POTCAR"
+  initial_pot: "nep89.txt" # 第一轮 MD 用的势函数
 
-# 自定义调度
-schedule:
-  1: ["p", "m", "s", "d", "t", "o"]
+# 2. 迭代流程控制
+iterations:
+  # --- 第一轮 ---
+  - id: 0
+    steps:
+      # Step 1: MD (预热 + 采样)
+      # 逻辑：会把 nep.txt (来自 initial_pot) 和 model.xyz 准备好
+      - name: "00.md"
+        sub_tasks:
+          # 你提到可能有预热，也可能有加工，这里支持串行执行
+          - template_sub: "preheat"     # 使用 template/00.md/preheat/run.in
+          - template_sub: "production"  # 使用 template/00.md/production/run.in
+        executor: "gpumd" # 对应 machine.yaml
 
-# --- 2. 容错与通知 ---
-control:
-  max_retries: 3
-  check_interval: 60
+      # Step 2: 筛选
+      - name: "01.select"
+        method: "distance"
+        params: [0.01, 60, 120]
 
-notification:
-  enable_log: true
-  log_file: "./logs/sys_runtime.log"
-  enable_hook: true
-  hook_script: "python ./hooks/send_alert.py"
-  alert_events: ["fail", "finish"]
+      # Step 3: SCF (VASP)
+      # 逻辑：cp template/02.scf/INCAR; check KPOINTS; cp data/POTCAR
+      - name: "02.scf"
+        executor: "vasp_std" # 对应 machine.yaml (可能调用 vasp_std.sh)
 
-# --- 3. 各模块具体的物理/算法参数 ---
-params:
-  preheat:
-    template_file: "run_ramp.in"
+      # Step 4: 训练
+      # 逻辑：cp template/03.train/nep.in
+      - name: "03.train"
+        executor: "nep_local"
 
-  select:
-    target_min: 60
-    target_max: 120
-    init_threshold: 0.01
+  # --- 第二轮 ---
+  - id: 1
+    steps:
+      - name: "00.md"
+        sub_tasks:
+          - template_sub: "production" # 第二轮可能只需要 sampling
+        # 注意：这一轮的 nep.txt 会自动指向 iter_00/03.train/nep.txt
 
-  scf:
-    # 比如指定用 machine.yaml 里的哪个 tool 配置
-    tool_key: "vasp"
+      - name: "01.select"
+        method: "distance"
+        params: [0.012, 60, 120]
+
+      - name: "02.scf"
+        executor: "vasp_std"
+
+      - name: "03.train"