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"
+        executor: "nep_local"

src/workflow.py

@@ -76,7 +76,19 @@ class Workflow:
                                 return
                         else:
                             self.logger.info("Skipping Init (Already Done).")
+                    else:
+                        # --- [新增逻辑] 后续轮次：从上一轮复制 model.xyz ---
+                        # 只要当前目录下没有 model.xyz，就去搬运
+                        if not os.path.exists(os.path.join(step_dir, "model.xyz")):
+                            prev_iter_name = f"iter_{iter_id - 1:02d}"
+                            prev_model_src = os.path.join(self.workspace, prev_iter_name, "00.md", "model.xyz")
 
+                            if os.path.exists(prev_model_src):
+                                self.logger.info(f"Copying model.xyz from {prev_iter_name}...")
+                                shutil.copy(prev_model_src, os.path.join(step_dir, "model.xyz"))
+                            else:
+                                self.logger.error(f"Previous model.xyz not found: {prev_model_src}")
+                                return
                     # 确保 gpumdkit 路径可用
                     kit_path = self.machine.config['paths'].get('gpumdkit', 'gpumdkit.sh')
 
@@ -525,26 +537,18 @@ class Workflow:
 
                         run_cmd_with_log(cmd_plt, step_dir, "plot.log")
 
-                        # 检查并移动图片
-                        # gpumdkit 通常生成 loss.png, energy.png, force.png 等，或者你说的 train.png
-                        # 我们创建一个专门的 output 目录存放这一轮的成果
-                        output_dir = os.path.join(self.workspace, "05.output", iter_name)
+                        # [修改] 创建 output 目录在当前 iter 内部
+                        output_dir = os.path.join(iter_path, "05.output")
                         os.makedirs(output_dir, exist_ok=True)
 
-                        # 移动 loss.png / train.png 到 output
-                        # 假设生成的文件名包含 png
+                        # 移动 png 图片
                         for file in os.listdir(step_dir):
                             if file.endswith(".png"):
                                 src_png = os.path.join(step_dir, file)
-                                dst_png = os.path.join(output_dir, file)  # 保持原名
+                                dst_png = os.path.join(output_dir, file)
                                 shutil.copy(src_png, dst_png)
                                 self.logger.info(f"Archived plot: {file}")
 
-                        # 特别处理：你提到的 train.png
-                        if os.path.exists(os.path.join(step_dir, "train.png")):
-                            # 如果你需要重命名或者确保它存在
-                            pass
-
                         self.tracker.mark_done(task_id_train)
 
                     else: