dpdata reported an error processing AIMD data for CP2K
we12306 opened this issue · 1 comments
I have prepared these files: pos-1.xyz，frc-1.xyz，1.cell，1.ener，.log. My code is :
x = dpdata.LabeledSystem('REFTRAJ', fmt='cp2k/aimd_output')
x.to('deepmd/npy', 'dpmd_npy')
But there is an error:
x.to('deepmd/npy', 'dpmd_npy')
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/system.py", line 349, in to
return self.to_fmt_obj(load_format(fmt), *args, **kwargs)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/system.py", line 1197, in to_fmt_obj
return fmtobj.to_labeled_system(self.data, *args, **kwargs)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/format.py", line 84, in to_labeled_system
return self.to_system(data, *args, **kwargs)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/plugins/deepmd.py", line 64, in to_system
dpdata.deepmd.comp.dump(file_name, data, set_size=set_size, comp_prec=prec)
File "/home/we12306/deepmd-kit/lib/python3.10/site-packages/dpdata/deepmd/comp.py", line 94, in dump
nframes = data["cells"].shape[0]
AttributeError: 'list' object has no attribute 'shape'