Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
20 changes: 10 additions & 10 deletions doc/agent-skills.md
Original file line number Diff line number Diff line change
Expand Up @@ -3,8 +3,9 @@
DeePMD-kit provides official [Agent Skills](https://agentskills.io/what-are-skills) that help AI agents run
DeePMD-kit workflows in a reproducible way. These skills capture
project-specific operating knowledge—such as training inputs, model
deployment, LAMMPS integration, and Python inference patterns—so an agent can
turn a high-level request into concrete files, commands, and validation steps.
selection, deployment, LAMMPS integration, and Python inference patterns—so an
agent can turn a high-level request into concrete files, commands, and
validation steps.

The DeePMD-kit skills were initially developed in the
[Computational Chemistry Agent Skills](https://github.com/jinzhezenggroup/computational-chemistry-agent-skills)
Expand All @@ -13,14 +14,13 @@ in the DeePMD-kit repository under `skills/`.

## List of skills

- `deepmd-train-dpa3`: Train DeePMD-kit models with the DPA3 descriptor and the
PyTorch backend, including input generation, neighbor-selection choices,
training, freezing, and testing.
- `deepmd-train`: Choose a DeePMD-kit model family, then train from scratch.
The skill uses progressive disclosure: the top-level workflow handles common
training steps and model selection, while model-specific configuration lives
under `skills/deepmd-train/models/` and is read only after a model is chosen.
Current references include DPA3 and se_e2_a.
- `deepmd-finetune-dpa3`: Fine-tune DPA3 models from self-trained checkpoints,
multi-task pretrained models, or built-in models downloaded by `dp pretrained download`.
- `deepmd-train-se-e2-a`: Train classical Deep Potential models with the
`se_e2_a` descriptor, including preparation of training JSON files and
post-training validation.
- `deepmd-python-inference`: Run Python and CLI inference with trained or
frozen DeePMD-kit models, including energy, force, virial, descriptor, and
model-deviation workflows.
Expand Down Expand Up @@ -76,7 +76,7 @@ without launching an expensive calculation. For example:

- “Use the `deepmd-python-inference` skill to write a minimal Python snippet
for loading a frozen DeePMD-kit model and evaluating one frame.”
- “Use the `deepmd-train-dpa3` skill to draft a small DPA3 training input for a
water dataset, but do not start training.”
- “Use the `deepmd-train` skill to choose between DPA3 and se_e2_a for a small
water dataset and draft a training input, but do not start training.”
- “Use the `lammps-deepmd` skill to prepare an NVT LAMMPS input file for a
DeePMD-kit model, and explain each command.”
332 changes: 0 additions & 332 deletions skills/deepmd-train-dpa3/SKILL.md

This file was deleted.

Loading
Loading