dpdata error: IndexError: list index out of range

[Iris940920]

When i use dpdata to convert OUTCAR file to raw file, there is some errors as followings:

dpdata.LabeledSystem('OUTCAR').to('deepmd/npy', 'data', set_size=1000)
Traceback (most recent call last):
File "", line 1, in
File "/XXX/Anaconda3/lib/python3.10/site-packages/dpdata/system.py", line 281, in init
self.from_fmt(
File "/XXX/Anaconda3/lib/python3.10/site-packages/dpdata/system.py", line 318, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/XXX/Anaconda3/lib/python3.10/site-packages/dpdata/system.py", line 1162, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/XXX/Anaconda3/lib/python3.10/site-packages/dpdata/plugins/vasp.py", line 94, in from_labeled_system
data = uniq_atom_names(data)
File "/XXX/Anaconda3/lib/python3.10/site-packages/dpdata/utils.py", line 95, in uniq_atom_names
data["atom_types"] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int)
File "/XXX/Anaconda3/lib/python3.10/site-packages/dpdata/utils.py", line 95, in
data["atom_types"] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int)
IndexError: list index out of range

How can i fix it? Thank you very much.

[njzjz]

Could you provide the file?

[muttu-krrishh]

I have the same error message, can you please suggest a possible solution?

OUTCAR file is too big to upload.

[wanghan-iapcm]

it would be very difficult to fix the bug if we cannot reproduce it.

please provide the minimal OUTCAR (you may slice from your original one containing multiple frames, i guess...) that reproducing the error message. Thank you very much.

[muttu-krrishh]

Thank you for the swift reply, Wang. Apparently, I was able to do the splitting using the vasprun.xml file. I'm not sure if that would help me with the training. What are your thoughts?

…

On Thu, 2 May 2024 at 20:46, Han Wang ***@***.***> wrote: it would be very difficult to fix the bug if we cannot reproduce it. please provide the minimal OUTCAR (you may slice from your original one containing multiple frames, i guess...) that reproducing the error message. Thank you very much. — Reply to this email directly, view it on GitHub <#475 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A7VLX6W2NILIWCK3PGEZOMTZAJKGLAVCNFSM6AAAAABAGVFRJGVHI2DSMVQWIX3LMV43SRDJONRXK43TNFXW4Q3PNVWWK3TUHM4TEOJWHEYDE> . You are receiving this because you commented.Message ID: ***@***.***>

[muttu-krrishh]

It worked, I was able to train my model, using the above splitting procedure.

[WalterWhite1611]

It worked, I was able to train my model, using the above splitting procedure.

How did you solve this?