About dpgen autotest: a bug exist when using the process of automatically getting configure from MaterialsProject [BUG]

[NKJunhongLi]

Bug summary

I follow the instructions in the documentation to run dpgen autotest make relaxation.json. It comes out an error, saying that "no configuration for autotest can be found".
The dpgen programme successfully downloaded the POSCAR file from MaterialsProject, but in dir ./. I try to move the POSCAR file into dir ./confs/md-134 and run again. It succeeded
I wonder whether I have made some mistakes in the procedure, or it just merely a bug.

DP-GEN Version

0.12.0

Platform, Python Version, Remote Platform, etc

Platform: Local cluster, with system CentOS Linux release 7.9.2009 (Core)
Python Version: Python 3.10.13

Input Files, Running Commands, Error Log, etc.

relaxation.json

Steps to Reproduce

I named the configuration dir ./confs/md-134, and set up the MAPI_KEY variable.
I run dpgen autotest make relaxation.json. Error comes out:

Description

---

/home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/pymatgen/ext/matproj_legacy.py:164: UserWarning: You are using the legacy MPRester. This version of the MPRester will no longer be updated. To access the latest data with the new MPRester, obtain a new API key from https://materialsproject.org/api and consult the docs at https://docs.materialsproject.org/ for more information.
warnings.warn(
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 98, in make_equi
raise FileNotFoundError("no configuration for autotest")
FileNotFoundError: no configuration for autotest

I tried to check whether the POSCAR file had been downloaded or not. So I used ls command

(deepmd) [lijh@mu01 autotest]$ ls
confs dpgen.log graph.000.pb machine_own.json POSCAR relaxation.json

It shows that the POSCAR file is successfully downloaded to dir ./
After I moved the file into ./confs/mp-134/, I ran the dpgen autotest make relaxation.json again, and it succeeded.

(deepmd) [lijh@mu01 autotest]$ mv POSCAR ./confs/mp-134/
(deepmd) [lijh@mu01 autotest]$ dpgen autotest make relaxation.json
DeepModeling

Version: 0.12.0
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     0.2.17   /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpdata

pymatgen unknown version or path
monty 2024.2.26 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/monty
ase 3.22.1 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/ase
paramiko 3.4.0 /home/lijh/anaconda3/envs/deepmd/lib/python3.10/site-packages/paramiko
custodian 2024.3.12 /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

(deepmd) [lijh@mu01 autotest]$ ls
confs dpgen.log graph.000.pb machine_own.json relaxation.json
(deepmd) [lijh@mu01 autotest]$ cd confs
(deepmd) [lijh@mu01 confs]$ ls
mp-134
(deepmd) [lijh@mu01 confs]$ cd mp-134
(deepmd) [lijh@mu01 mp-134]$ ls
POSCAR relaxation
(deepmd) [lijh@mu01 mp-134]$ cd relaxation
(deepmd) [lijh@mu01 relaxation]$ ls
graph.000.pb in.lammps relax_task

Further Information, Files, and Links

No response