dpdata cannot convert QE output into npy files

[Coldwater-fish]

I'm new to deepmd. When I want to convert scf.out into npy file:

dpdata.LabeledSystem('log',fmt='qe/pw/scf').to('deepmd/npy', 'data')
Traceback (most recent call last):
File "", line 1, in
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/system.py", line 883, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/system.py", line 120, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/system.py", line 890, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/plugins/qe.py", line 42, in from_labeled_system
= dpdata.qe.scf.get_frame(file_name)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/scf.py", line 131, in get_frame
cell = get_cell (inlines)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/scf.py", line 29, in get_cell
ibrav = int(blk[0].replace(',','').split('=')[-1])
ValueError: invalid literal for int() with base 10: ''

And when I want to convert md.out into npy file:

dpdata.LabeledSystem('log',fmt='qe/cp/traj').to('deepmd/npy', 'data', set_size=200)
Traceback (most recent call last):
File "", line 1, in
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/system.py", line 883, in init
self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/system.py", line 120, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/system.py", line 890, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/plugins/qe.py", line 19, in from_labeled_system
data, cs = dpdata.qe.traj.to_system_data(file_name + '.in', file_name, begin = begin, step = step)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/traj.py", line 186, in to_system_data
= load_param_file(input_name)
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/traj.py", line 76, in load_param_file
natoms = int(load_key(lines, 'nat'))
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/traj.py", line 19, in load_key
return jj.split('=')[1]
IndexError: list index out of range

So, what should I do ? I'd really appreciate it if anyone can help me. Thanks in advance.

[wanghan-iapcm]

For the 2nd bug, could you please check if you have

nat = xxx

in your input file?

[Coldwater-fish]

I solved this problem by putting both md.in and md.out files in the current folder. But another bug occurred.

......
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/traj.py", line 188, in to_system_data
= load_data(prefix + '.pos',
File "/home/Software/deepmd-kit-2.1.1/lib/python3.10/site-packages/dpdata/qe/traj.py", line 121, in load_data
with open(fname) as fp:
FileNotFoundError: [Errno 2] No such file or directory: 'al.pos'

prefix.pos file is generated by cp.x. So dpdata is only suitable for CPMD trajectories? How about BOMD ?