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[BUG] _Problems reading vasp's output file vasprun.xml #480

@BZBJ224

Description

@BZBJ224

Summary

The generation of a MultiSystem from an vasprun.xml file is not working (version 0.2.15).

Steps to Reproduce

vasp_multi_systems = dpdata.MultiSystems.from_dir(dir_name="./", file_name='vasprun.xml', fmt="vasp/xml")
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/home/y/app/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1411, in from_dir
    LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map)
  File "/home/y/app/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 281, in __init__
    self.from_fmt(
  File "/home/y/app/miniconda3/envs/deepmd/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 "/home/y/app/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/system.py", line 1162, in from_fmt_obj
    data = fmtobj.from_labeled_system(file_name, **kwargs)
  File "/home/y/app/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/plugins/vasp.py", line 128, in from_labeled_system
    data = uniq_atom_names(data)
  File "/home/y/app/miniconda3/envs/deepmd/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 "/home/y/app/miniconda3/envs/deepmd/lib/python3.10/site-packages/dpdata/utils.py", line 95, in <listcomp>
    data["atom_types"] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int)
IndexError: list index out of range

It seems to be a problem of duplication of elements in POSCAR.

 Zn  Cu  Zn  Cu
   8   8  24  12

This is not a problem when there are no duplicate elements in POSCAR, for example.

 Zn  Cu
   8   8

Further Information, Files, and Links

vasprun.zip

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