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deepmodeling / dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
https://docs.deepmodeling.com/projects/dpgen/
GNU Lesser General Public License v3.0
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IndexError: list index out of range #1595

Open xwxwshi opened 1 month ago

xwxwshi commented 1 month ago

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

njzjz commented 1 month ago

Duplicate of https://github.com/deepmodeling/dpdata/issues/359