How to specify the P-T condition for each set of initial structures during the model_devi stage

[wxwth]

Dear DP-GEN developers,

I am writing to ask for your guidance on how to specify the P-T condition for each set of initial structures during the model_devi stage. For example, I have two sets of initial structures corresponding to 300 K and 573 K:

"sys_configs": [
     ["configs_300K/*/POSCAR", "configs_573K/*/POSCAR"]
     ],

During a single model_devi stage, I would like to (1) run simulations at 300 K and 1 bar using the initial structures in the configs_300K folder, and (2) run simulations at 573 K and 100 bar using the initial structures in the configs_573K folder. However, I am unsure how to specify the model_devi_jobs settings to achieve this. From my understanding, the following settings cannot do so, because they would result in simulations under four P-T conditions (i.e., 300 K - 1 bar, 300 K - 100 bar, 573 K - 1 bar, and 573 K - 100 bar) for each initial structure:

"model_devi_jobs": [
        {"sys_idx": [0, 1],"temps": [300, 573],"press": [1.0, 100.0],"trj_freq": 100,"nsteps": 100000,"ensemble": "npt-iso"}
     ],

Thank you very much for your time. I look forward to your guidance.

Sincerely,
Xu

[njzjz-bot]

Your Cartesian-product interpretation is correct. In native input mode, DP-GEN loops over every selected system, then every temps value, then every press value (implementation). Also, each dictionary in model_devi_jobs describes one DP-GEN iteration, not two jobs within the same iteration.

First, make the two folders two system indices; the configuration in the question currently places both patterns under only sys_idx = 0:

"sys_configs": [
  ["configs_300K/*/POSCAR"],
  ["configs_573K/*/POSCAR"]
]

For paired, system-specific P-T conditions in one iteration, use a LAMMPS template and sys_rev_mat, for example:

"model_devi_jobs": [{
  "sys_idx": [0, 1],
  "trj_freq": 100,
  "template": {"lmp": "input.lammps"},
  "rev_mat": {
    "lmp": {"V_NSTEPS": [100000]}
  },
  "sys_rev_mat": {
    "0": {"lmp": {"V_TEMP": [300], "V_PRES": [1.0]}},
    "1": {"lmp": {"V_TEMP": [573], "V_PRES": [100.0]}}
  }
}]

The template must contain the corresponding unique placeholders, e.g. V_TEMP, V_PRES, and V_NSTEPS, in its LAMMPS commands. DP-GEN applies sys_rev_mat by sys_idx (implementation); the repository test contains a complete example.

Without a custom template, use separate model_devi_jobs entries, which means separate iterations.

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh