Summary
Running aimd (vasp) in the init step of DP-GEN gives an error with the message IndexError: list index out of range.
DP-GEN Version
dpgen:0.12.0
Platform, Python Version, etc
No response
Details
Traceback (most recent call last):
File "/opt/mamba/bin/dpgen", line 8, in
sys.exit(main())
File "/opt/mamba/lib/python3.10/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/opt/mamba/lib/python3.10/site-packages/dpgen/data/gen.py", line 1581, in gen_init_bulk
coll_vasp_md(jdata)
File "/opt/mamba/lib/python3.10/site-packages/dpgen/data/gen.py", line 1107, in coll_vasp_md
_sys = dpdata.LabeledSystem(oo, type_map=type_map)
File "/opt/mamba/lib/python3.10/site-packages/dpdata/system.py", line 183, in init
self.from_fmt(
File "/opt/mamba/lib/python3.10/site-packages/dpdata/system.py", line 220, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/opt/mamba/lib/python3.10/site-packages/dpdata/system.py", line 1113, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/opt/mamba/lib/python3.10/site-packages/dpdata/plugins/vasp.py", line 94, in from_labeled_system
data = uniq_atom_names(data)
File "/opt/mamba/lib/python3.10/site-packages/dpdata/utils.py", line 97, in uniq_atom_names
data["atom_types"] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int)
File "/opt/mamba/lib/python3.10/site-packages/dpdata/utils.py", line 97, in
data["atom_types"] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int)
IndexError: list index out of range
Duplicate of https://github.com/deepmodeling/dpdata/issues/359
deepmodeling
