nep框架重构 03.train

2025-12-10 19:31:05 +08:00
parent 6ab7aecbe4
commit 518264eb60
4 changed files with 288 additions and 40 deletions
--- a/config/param.yaml
+++ b/config/param.yaml
@@ -55,4 +55,10 @@ iterations:
        executor: "vasp_std"

      - name: "03.train"
-        executor: "nep_local"
+        executor: "nep_local"
+      - name: "04.predict"
+        # 定义温度和时间列表
+        conditions:
+          - {T: 700, time: "1ns"}
+          - {T: 800, time: "1ns"} # 支持不同温度不同时长
+          - {T: 900, time: "1ns"}