Summary
Split from #5376.
Add an MVP for dp property predict as a higher-level inference entrypoint for property models.
This issue should focus on making structure-based property inference easier to use on top of existing DeePMD-kit internals, especially deepmd.infer.deep_property.DeepProperty.
Scope
- implement a high-level
dp property predict CLI
- load a property model / checkpoint from an existing trained model
- run batch inference on structure-based inputs already natural for DeePMD-kit
- export prediction results in a machine-friendly format such as
npy/npz
- optionally support atomic outputs when the model/task naturally exposes them
- provide minimal tests and a small end-to-end example
Suggested implementation direction
- wrap
deepmd.infer.deep_property.DeepProperty
- standardize model loading, batched inference, and output writing
- keep input scope modest in the first version; prioritize current DeePMD-native workflows
Non-goals
- broad file-format adapter support in the first iteration
- extensive CSV/reporting UX polish
- notebook-oriented Python facade in this issue
Acceptance criteria
- users can run a dedicated CLI command for property prediction without manually using low-level inference internals
- the command can load an existing model and produce prediction outputs for a batch of structures
- outputs are written in a documented format (
npy or npz is sufficient for MVP)
- at least one focused test / example demonstrates the full path from structure input to property output
Notes
This issue should build on the shared CLI/property plumbing introduced under the split of #5376.
Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.4)
Summary
Split from #5376.
Add an MVP for
dp property predictas a higher-level inference entrypoint for property models.This issue should focus on making structure-based property inference easier to use on top of existing DeePMD-kit internals, especially
deepmd.infer.deep_property.DeepProperty.Scope
dp property predictCLInpy/npzSuggested implementation direction
deepmd.infer.deep_property.DeepPropertyNon-goals
Acceptance criteria
npyornpzis sufficient for MVP)Notes
This issue should build on the shared CLI/property plumbing introduced under the split of #5376.
Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.4)