nep框架重构 03.train

config/param.yaml

@@ -26,7 +26,7 @@ iterations:
       # Step 2: 筛选
       - name: "01.select"
         method: "distance"
-        params: [0.01, 60, 120]
+        params: [0.012, 60, 120]
 
       # Step 3: SCF (VASP)
       # 逻辑：cp template/02.scf/INCAR; check KPOINTS; cp data/POTCAR
@@ -43,14 +43,16 @@ iterations:
     steps:
       - name: "00.md"
         sub_tasks:
+          - template_sub: "preheat"
           - 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
 
       - name: "01.select"
         method: "distance"
-        params: [0.012, 60, 120]
+        params: [0.01, 60, 120]
 
       - name: "02.scf"
         executor: "vasp_std"
 
-      - name: "03.train"
+      - name: "03.train"
+        executor: "nep_local"