Reshape error for ms.to_deepmd_npy()

[kimiaGF]

When using the ms.to_deepmd_npy('deepmd_npy') function, I am given the following error:

Traceback (most recent call last):

  File "/Users/kimiaghaffari/Desktop/Research/B4C_ML_Potential/data/python_scripts/dpdata_multi.py", line 76, in <module>
    ms.to_deepmd_npy('deepmd_npy')

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/dpdata-0.2.5.dev16+gd9e400f-py3.9.egg/dpdata/system.py", line 1249, in to_format
    return self.to_fmt_obj(ff(), *args, **kwargs)

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/dpdata-0.2.5.dev16+gd9e400f-py3.9.egg/dpdata/system.py", line 1083, in to_fmt_obj
    ss.to_fmt_obj(fmtobj, fn, *args, **kwargs)

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/dpdata-0.2.5.dev16+gd9e400f-py3.9.egg/dpdata/system.py", line 889, in to_fmt_obj
    return fmtobj.to_labeled_system(self.data, *args, **kwargs)

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/dpdata-0.2.5.dev16+gd9e400f-py3.9.egg/dpdata/format.py", line 77, in to_labeled_system
    return self.to_system(data, *args, **kwargs)

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/dpdata-0.2.5.dev16+gd9e400f-py3.9.egg/dpdata/plugins/deepmd.py", line 52, in to_system
    dpdata.deepmd.comp.dump(

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/dpdata-0.2.5.dev16+gd9e400f-py3.9.egg/dpdata/deepmd/comp.py", line 90, in dump
    eners   = np.reshape(data['energies'], [nframes    ]).astype(comp_prec)

  File "<__array_function__ internals>", line 5, in reshape

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/numpy/core/fromnumeric.py", line 299, in reshape
    return _wrapfunc(a, 'reshape', newshape, order=order)

  File "/Users/kimiaghaffari/opt/anaconda3/envs/DPMD/lib/python3.9/site-packages/numpy/core/fromnumeric.py", line 58, in _wrapfunc
    return bound(*args, **kwds)

ValueError: cannot reshape array of size 8759 into shape (9159,)

Has anyone had any experience with this? my MultiSystem has 8 systems and 33,075 frames.

After some digging I see that the shape of ['cells'] and ['energies'] is not the same for the same LabeledSystem, what would cause this?

[wanghan-iapcm]

Could you please provide the minimal dataset that reproduces this issue? Thanks