Problem
PyTorch-Exportable DOS models do not preserve or report their configured output width after export.
A model configured with numb_dos: 2 can train and export to .pte, but the pt_expt model/evaluator reports get_numb_dos() == 0. DeepDOS(...).eval() then fails while reshaping the two predicted values into an output width of zero.
The current gaps are:
deepmd/pt_expt/model/dos_model.py::DOSModel does not expose the configured DOS width as the DP-model DOS class does.deepmd/pt_expt/infer/deep_eval.py::get_numb_dos() returns 0 unconditionally.
Expected behavior
Exported PyTorch-Exportable DOS models should preserve numb_dos, and DeepDOS/dp test should recover that value and evaluate the exported model successfully.
Context
Discovered while reviewing #5929. Until this is fixed, the PyTorch-Exportable DOS training/export/testing workflow should not be advertised as supported.
Coding agent: Codex
Codex version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning effort: xhigh
Problem
PyTorch-Exportable DOS models do not preserve or report their configured output width after export.
A model configured with
numb_dos: 2can train and export to.pte, but the pt_expt model/evaluator reportsget_numb_dos() == 0.DeepDOS(...).eval()then fails while reshaping the two predicted values into an output width of zero.The current gaps are:
deepmd/pt_expt/model/dos_model.py::DOSModeldoes not expose the configured DOS width as the DP-model DOS class does.deepmd/pt_expt/infer/deep_eval.py::get_numb_dos()returns0unconditionally.Expected behavior
Exported PyTorch-Exportable DOS models should preserve
numb_dos, andDeepDOS/dp testshould recover that value and evaluate the exported model successfully.Context
Discovered while reviewing #5929. Until this is fixed, the PyTorch-Exportable DOS training/export/testing workflow should not be advertised as supported.
Coding agent: Codex
Codex version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning effort: xhigh