Unexpected error occured when running latest ABACUS 3.7.2 with DeePKS-kit

[JohnYan98]

Describe the bug

When running examples: https://github.com/deepmodeling/deepks-kit/tree/master/examples/water_single, the program stopped abnormally with err.iter:

Traceback (most recent call last):
  File "/opt/miniconda3/lib/python3.9/runpy.py", line 197, in _run_module_as_main
    return _run_code(code, main_globals, None,
  File "/opt/miniconda3/lib/python3.9/runpy.py", line 87, in _run_code
    exec(code, run_globals)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/__main__.py", line 11, in <module>
    main_cli()
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/main.py", line 37, in main_cli
    sub_cli(args.args)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/main.py", line 259, in iter_cli
    main(**argdict)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/iterate/iterate.py", line 349, in main
    iterate.restart()
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/task/workflow.py", line 87, in restart
    self.run((), restart_tag=restart_tag)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/task/workflow.py", line 42, in run
    self.child_tasks[last_idx].run(last_tag, restart_tag=rest_tag)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/task/workflow.py", line 42, in run
    self.child_tasks[last_idx].run(last_tag, restart_tag=rest_tag)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/task/workflow.py", line 49, in run
    task.run(curr_tag)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/task/task.py", line 88, in run
    self.execute()
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/task/task.py", line 126, in execute
    self.pycallable(*self.call_args, **self.call_kwargs)
  File "/opt/miniconda3/lib/python3.9/site-packages/deepks/iterate/template_abacus.py", line 412, in gather_stats_abacus
    ene = np.load(f"{sys_train_paths[i]}/ABACUS/{f}/e_base.npy")
  File "/opt/miniconda3/lib/python3.9/site-packages/numpy/lib/npyio.py", line 405, in load
    fid = stack.enter_context(open(os_fspath(file), "rb"))
FileNotFoundError: [Errno 2] No such file or directory: '/data/water_single_lda2pbe_abacus/iter/share/systems_train/group.00/ABACUS/0/e_base.npy'

Expected behavior

No response

To Reproduce

https://github.com/deepmodeling/deepks-kit/tree/master/examples/water_single

Environment

registry.dp.tech/dptech/abacus:3.1.4-toolkit-notebook, the ABACUS was updated to the latest version.

Additional Context

No response

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[xuan112358]

@JohnYan98 This happend because ABACUS changed the location of the output .npy files in #4784 , but there was no corresponding change in deepks-kit. I'll change it right away.

[xuan112358]

@JohnYan98 Please get the latest code of ABACUS and DeePKS-kit (branch develop) and try again~