[BUG] ValueError occurs when doing dpgen autotest + ABACUS for relaxation

[NKJunhongLi]

Bug summary

I want to do cell-relax using dpgen autotest + ABACUS. I obey the instructions in the document, prepare confs/STRU file, relaxation.json file, machine.json file. Then I run

dpgen autotest make relaxation.json

Error occured.

DP-GEN Version

0.13.0

Platform, Python Version, Remote Platform, etc

Platform: WSL Ubuntu 22.04
Python Version: 3.10.13
deepmd-kit is installed via conda. dpdata and dpgen is installed by pip

pip3 install dpdata
pip3 install dpgen

dpdata Version: 0.2.22

Input Files, Running Commands, Error Log, etc.

The Error Log is as follows:

DeepModeling

Version: 0.13.0
Path: /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen

Dependency

 numpy     1.26.4   /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/numpy
dpdata     0.2.22   /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpdata

pymatgen unknown version or path
monty 2025.1.9 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/monty
ase 3.24.0 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/ase
paramiko 3.5.1 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/paramiko
custodian 2025.1.24 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/custodian

Reference

Please cite:
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E,
DP-GEN: A concurrent learning platform for the generation of reliable deep learning
based potential energy models, Computer Physics Communications, 2020, 107206.

Description

INFO:dpgen:start auto-testing
Traceback (most recent call last):
File "/home/lijh/anaconda3/envs/deepmd/bin/dpgen", line 8, in
sys.exit(main())
File "/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/run.py", line 58, in gen_test
run_task(args.TASK, args.PARAM, args.MACHINE)
File "/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/run.py", line 24, in run_task
make_equi(confs, inter_parameter, relax_param)
File "/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/common_equi.py", line 135, in make_equi
inter.make_potential_files(ii)
File "/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/ABACUS.py", line 30, in make_potential_files
stru_data = abacus_scf.get_abacus_STRU(stru)
File "/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/generator/lib/abacus_scf.py", line 397, in get_abacus_STRU
atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines)
ValueError: too many values to unpack (expected 4)

The input files are also attached.
HfO2.zip

Steps to Reproduce

I attached the input files above. In the folder, directly run

dpgen autotest make relaxation_Fm3m.json

The error could be reproduce, under the environment of conda (deepmd) + pip3 install dpdata + pip3 sintall dpgen

Further Information, Files, and Links

I checked the source code. First, in file abacus.scf.py, line 397, it writes
`

atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines)

`

Then I search the get_coords() function, in file scf.py, line 362, I find the return of the function is
`

return atom_names, atom_numbs, atom_types, coords, move, mags

`

It returns 6 values, which fits the STRU file. But in file abacus.scf.py, line 397 it only receives 4 values, which of cource make a ValueError.
I think this small bug should be revived. I appreciate it if you could manage it quickly.

[njzjz]

Duplicate of #1711