[CP2K-user] [CP2K:21741] tring to compress cp2k output data using dpdata but error occured

[Aditya]

Hello everyone, I have simulated 46 argon atoms using cp2k and now trying 
to convert data into compressed format for generating deepmd ml potentials. 
Now in between I faced this error after running the python script. 
Traceback (most recent call last):
  File 
"/home/adityashukla/Downloads/md_simulations/deepmd/cp2k_md/compress.py", 
line 6, in <module>
    data = dpdata.LabeledSystem("cp2k_md", fmt="cp2k/aimd_output")
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/dpdata/system.py", 
line 197, in __init__
    self.from_fmt(
    ~~~~~~~~~~~~~^
        file_name,
        ^^^^^^^^^^
    ...<5 lines>...
        **kwargs,
        ^^^^^^^^^
    )
    ^
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/dpdata/system.py", 
line 234, in from_fmt
    return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
           ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/dpdata/system.py", 
line 1224, in from_fmt_obj
    data = fmtobj.from_labeled_system(file_name, **kwargs)
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/dpdata_plugin.py", 
line 93, in from_labeled_system
    cp2kmd = Cp2kOutput(output_file=cp2k_output_name,
                        run_type="MD",
    ...<2 lines>...
                        restart=restart
                        )
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/output.py", 
line 122, in __init__
    parse_run_type()
    ~~~~~~~~~~~~~~^^
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/output.py", 
line 376, in parse_md
    self.md_info = self.get_md_info(ensemble_type=self.ensemble_type,
                   ~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                                    filename=self.filename)
                                    ^^^^^^^^^^^^^^^^^^^^^^^
  File 
"/home/adityashukla/miniconda3/lib/python3.13/site-packages/cp2kdata/output.py", 
line 591, in get_md_info
    raise ValueError("cp2kdata dosen't know your MD ensemble type!")
*ValueError: cp2kdata dosen't know your MD ensemble type!*

can someone please help me to rectify this error. I am attaching my input 
file, output file and python script. 

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