nep框架重构 02.scf

2025-12-09 20:24:52 +08:00
parent ceff569583
commit f19d8ac4f0
2 changed files with 133 additions and 2 deletions
--- a/config/machine.yaml
+++ b/config/machine.yaml
@@ -22,6 +22,6 @@ executors:
    cmd: "gpumd" # 对应 config/scripts/gpumd.sh

  # 3. Slurm 提交测试 (VASP CPU)
-  vasp_cpu:
+  vasp_gpu:
    type: "local"
    cmd: "mpirun -np 1 vasp_std"