Indexerror after update to 0.2.6

[hu-lm]

Hi,
I have an index error when trying to deal with OUTCAR file after I upgrade dpdata to 0.2.6, see below
>>> d_outcar = LabeledSystem('OUTCAR_5',fmt = 'vasp/outcar') Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/home/lhu10/.conda/envs/python1/lib/python3.10/site-packages/dpdata/system.py", line 881, in __init__ self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs) File "/home/lhu10/.conda/envs/python1/lib/python3.10/site-packages/dpdata/system.py", line 127, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) File "/home/lhu10/.conda/envs/python1/lib/python3.10/site-packages/dpdata/system.py", line 888, in from_fmt_obj data = fmtobj.from_labeled_system(file_name, **kwargs) File "/home/lhu10/.conda/envs/python1/lib/python3.10/site-packages/dpdata/plugins/vasp.py", line 76, in from_labeled_system data = uniq_atom_names(data) File "/home/lhu10/.conda/envs/python1/lib/python3.10/site-packages/dpdata/utils.py", line 89, in uniq_atom_names data['atom_types'] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int) File "/home/lhu10/.conda/envs/python1/lib/python3.10/site-packages/dpdata/utils.py", line 89, in <listcomp> data['atom_types'] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int) IndexError: list index out of range

I don't have this problem when using dpdata 0.2.5, with the same environment and OUTCAR file.
Thanks!

[wanghan-iapcm]

Could you please provide the OUTCAR (if possible) so we can reproduce the bug?

[wanghan-iapcm]

dpdata use the keyword TITEL to detect lines like

TITEL  = PAW_PBE O 08Apr2002

that defines the names of atoms.

Your OUTCAR does not have this line, so the error is raised. 0.2.5 does not raise an error but you will find an empty atom_names.

I do not know what happens to your OUTCAR... May be attributed to the vasp version (5.4.1) you are using. Upgrade the vasp to 5.4.4 should solve the issue.