Cannot understand how to convert cp2k output to deepmd data

[EYErbil]

Hello, I have directly downloaded the git repo, and put my cp2k data into cp2k folder. (Attached)

But when I run the code with dpdata C:\Users\USER\Desktop\Her_Şey\Dpdata_deepmd\dpdata-master\dpdata\cp2k -i cp2k/output -o deepmd/npy -O data -n
I get error : NotImplementedError: CP2KEnergyForceFormat doesn't support System.from
But the cp2k folder should have cell.py and output.py, why cant I convert? can anybody help? All of the output folders have :

and I have tried to get only the files and not the folders, but it still does not work

[robinzyb]

please try to install the dpdata using pip install dpdata

[EYErbil]

--- You are parsing data using package Cp2kData --- Atom names are fake chemical symbols as you set in cp2k input. Traceback (most recent call last): File "/home/eerbil20/miniconda3/envs/deepmd/bin/dpdata", line 8, in sys.exit(dpdata_cli()) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/cli.py", line 56, in dpdata_cli convert(**vars(parsed_args)) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/cli.py", line 96, in convert s = LabeledSystem(from_file, fmt=from_format, type_map=type_map) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 200, in init self.from_fmt( File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 237, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1205, in from_fmt_obj data = fmtobj.from_labeled_system(file_name, **kwargs) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/dpdata_plugin.py", line 61, in from_labeled_system data['forces'] = cp2k_e_f.atomic_forces_list * AU_TO_EV/AU_TO_ANG TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'

[robinzyb]

If the run type of cp2k is energy_force, have you printed the forces in the output ?
https://robinzyb.github.io/cp2kdata/docs/dpdata_plugin.html please check out the setups in input.inp of cp2k

[EYErbil]

thank you, since those are all pre-given output files, using another input file is impossible right now,since I cannot re-run the calculations. would you suggest any way out of this?
Is there any way to print the required information to somewhere using cp2kdata for dpdata to use, and convert the files to deepmd usable files.

[robinzyb]

there is no way around. dpdata and cp2kdata are just simple file parsers. If the data are missing in the beginning, the codes cannot make something out of nothing.

[EYErbil]

(deepmd) eerbil20@DESKTOP-EH52IE3:/mnt/c/Users/USER/Desktop/Her_Şey/Denemetahta$ dpdata cp2k.log -i cp2k/aimd_output -o deepmd/npy -O data --- You are parsing data using package Cp2kData --- Traceback (most recent call last): File "/home/eerbil20/miniconda3/envs/deepmd/bin/dpdata", line 8, in sys.exit(dpdata_cli()) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/cli.py", line 56, in dpdata_cli convert(**vars(parsed_args)) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/cli.py", line 96, in convert s = LabeledSystem(from_file, fmt=from_format, type_map=type_map) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 200, in init self.from_fmt( File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 237, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1205, in from_fmt_obj data = fmtobj.from_labeled_system(file_name, **kwargs) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/dpdata_plugin.py", line 86, in from_labeled_system cp2kmd = Cp2kOutput(output_file=cp2k_output_name, File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/output.py", line 115, in init parse_run_type() File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/output.py", line 377, in parse_md self.md_info = parse_md_info(self.filename) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/block_parser/header_info.py", line 161, in parse_md_info md_info = regrep( File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/monty/re.py", line 49, in regrep gen = reverse_readfile(filename) if reverse else zopen(filename, "rt") File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/site-packages/monty/io.py", line 46, in zopen _name, ext = os.path.splitext(filename) File "/home/eerbil20/miniconda3/envs/deepmd/lib/python3.10/posixpath.py", line 118, in splitext p = os.fspath(p) TypeError: expected str, bytes or os.PathLike object, not NoneType

Okay, now I tried MD outputs, but I get this error