[BUG] Missing dp, lmpdplws, vasplws commands

[tanash1983]

Bug summary

I am testing DPGEN-0.13.2 using the tutorial example: DP-GEN Hands-on Tutorial
.

It appears that the example requires the executables dp, lmpdplws, and vasplws. However, these executables are not included in the DPGEN-0.13.2 package. Could you clarify where these binaries are expected to come from or how they should be obtained?

DP-GEN Version

0.13.2

Platform, Python Version, Remote Platform, etc

No response

Input Files, Running Commands, Error Log, etc.

$ dpgen run param.json machine.json

Steps to Reproduce

$ wget https://dp-public.oss-cn-beijing.aliyuncs.com/community/dpgen_example.tar.xz
$ tar xvf dpgen_example.tar.xz
$ cd dpgen_example
$ ls
init run
$ tree init -L 2
init
├── CH4.POSCAR
├── CH4.POSCAR.01x01x01
│ ├── 00.place_ele
│ ├── 01.scale_pert
│ ├── 02.md
│ └── param.json
├── INCAR_methane.md
├── INCAR_methane.rlx
└── param.json

$ cd dpgen_example/run
$ ls
INCAR_methane machine.json param.json POTCAR_C POTCAR_H
$ dpgen run param.json machine.json

Further Information, Files, and Links

No response

[dosubot]

Hi @tanash1983! I'm Dosu and I’m helping the dpgen team.

The executables dp, lmpdplws, and vasplws are not included in the DPGEN package—you need to install or build them separately and ensure they're available in your environment as specified in your machine.json config.

• dp: This is provided by DeePMD-kit. You can get it by installing DeePMD-kit via conda, pip, docker, or by building from source. After installation, the dp command should be available in your environment. See the DeePMD-kit installation guide.

• lmpdplws: This is a LAMMPS executable built with DeePMD-kit support. You need to compile LAMMPS with the DeePMD-kit module, either in built-in or plugin mode. The resulting executable is often named lmp, lmp_mpi, or similar, and you can rename or symlink it as lmpdplws if needed. Detailed build instructions are in the DeePMD-kit LAMMPS integration docs.

• vasplws: This is typically a user-provided VASP binary or wrapper script. It's not included with DPGEN or DeePMD-kit. You need to provide your own VASP executable (which requires a license) and configure the path in machine.json (e.g., "command": "mpirun /path/to/vasp_std"). There’s no special build for vasplws—just point to your VASP binary or a wrapper script as needed example.

Make sure the paths and environment for these executables are correctly set in your machine.json. If you see errors about missing executables, it usually means the binary isn't installed or isn't in the PATH where DPGEN expects it source.

Let me know if you need step-by-step build instructions for any of these!

To reply, just mention @dosu.

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