convert data from CP2K aimd output

[WeJear]

When I was using the dpdata package to convert the output of cp2k aimd, some errors occurred. Hopefully someone can help me figure out what the problem is.

import dpdata
data = dpdata.LabeledSystem('./water-dp', cp2k_output_name = 'md.log', fmt="cp2kdata/md")
print(data)

The following is the error：

--- You are parsing data using package Cp2kData ---
Traceback (most recent call last):
File "/home/xwj/materials/water/water-deepmd/water-dp.py", line 10, in
data = dpdata.LabeledSystem('./{}-dp'.format(file_label), cp2k_output_name = 'md.log', fmt="cp2kdata/md")
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 183, in init
self.from_fmt(
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 220, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1113, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/dpdata_plugin.py", line 73, in from_labeled_system
cp2kmd = Cp2kOutput(output_file=cp2k_output_name, run_type="MD", path_prefix=path_prefix)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/output.py", line 68, in init
self.dft_info = parse_dft_info(self.filename)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/block_parser/header_info.py", line 91, in parse_dft_info
return DFTInfo(ks_type=dft_info["ks_type"][0][0][0], multiplicity=dft_info["multiplicity"][0][0][0])
IndexError: list index out of range
(deepmd) xwj@ERNIC:~/materials/water/water-deepmd$ python water-dp.py
--- You are parsing data using package Cp2kData ---
Traceback (most recent call last):
File "/home/xwj/materials/water/water-deepmd/water-dp.py", line 10, in
data = dpdata.LabeledSystem('./{}-dp'.format(file_label), cp2k_output_name = 'md.log', fmt="cp2kdata/md")
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 183, in init
self.from_fmt(
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 220, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1113, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/dpdata_plugin.py", line 73, in from_labeled_system
cp2kmd = Cp2kOutput(output_file=cp2k_output_name, run_type="MD", path_prefix=path_prefix)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/output.py", line 68, in init
self.dft_info = parse_dft_info(self.filename)
File "/home/xwj/miniconda3/envs/deepmd/lib/python3.10/site-packages/cp2kdata/block_parser/header_info.py", line 91, in parse_dft_info
return DFTInfo(ks_type=dft_info["ks_type"][0][0][0], multiplicity=dft_info["multiplicity"][0][0][0])
IndexError: list index out of range

I provided my .inp file, the other files are too big for me to upload：
water-dp.zip

[robinzyb]

transfer to here. robinzyb/cp2kdata#26