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Bump deepmd-kit from 3.1.3 to 3.2.0 - #1532

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Bump deepmd-kit from 3.1.3 to 3.2.0#1532
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Bumps deepmd-kit from 3.1.3 to 3.2.0.

Release notes

Sourced from deepmd-kit's releases.

v3.2.0

Highlights

DPA4 family: accuracy and efficiency

DeePMD-kit v3.2.0 introduces the DPA4 family, targeting both the accuracy and efficiency frontiers of machine-learning interatomic potentials. DPA4 is an SO(3)-equivariant message-passing model designed for high accuracy, with support for conservative energy/force training, spin, ZBL coupling, multitask learning, and fine-tuning. DPA4C complements it as a compact, strictly local and compressible model optimized for high-throughput and large-scale molecular dynamics, with graph-native execution, fused CUDA inference, native-spin support, and charge/multiplicity conditioning.

DPA-ADAPT: adapting pretrained DPA models to downstream tasks

DPA-ADAPT extends pretrained DPA models beyond interatomic potentials to downstream atomistic property prediction. It provides both Python and command-line interfaces for descriptor-based regression, frozen-backbone training, full fine-tuning, and multi-task fine-tuning, together with data conversion, prediction, evaluation, and cross-validation utilities.

Expanded modern backends

The PyTorch Exportable (pt_expt), JAX, and TensorFlow 2 (tf2) backends receive major updates in v3.2.0. pt_expt now provides a substantially more complete path from training to graph-native, AOTInductor/CUDA and LAMMPS deployment; JAX gains a broader training, fine-tuning, multi-task, Hessian, and export workflow; and TF2 expands the Array-API-based model stack and SavedModel workflow. Shared backend-independent infrastructure further aligns training and model behavior across these backends.

Agent-ready DeePMD-kit workflows

v3.2.0 also introduces official Agent Skills for DeePMD-kit workflows, providing reusable domain-specific instructions for tasks such as installation, training, fine-tuning, inference, and molecular-dynamics deployment. These skills make DeePMD-kit workflows easier to execute reliably with modern AI agents while retaining explicit control over the underlying scientific workflow.

What's Changed

Breaking Changes

New Features

... (truncated)

Commits
  • 8cfd46e feat: add DeePMD installation agent skill (#5974)
  • 14a71f1 docs: recommend DPA4 and DPA4C in README (#5979)
  • bdb4007 feat(pt-expt): add compact descriptor DPA4C 🎉🎉🎉 (#5972)
  • ced0016 perf(dpa4): batch the SO3/grid contractions over (D,F); keep use_amp through ...
  • ed691aa refactor(model): express analytical bridging as an explicit linear_ener compo...
  • 90aec0a chore(deps): bump pypa/cibuildwheel from 4.1 to 4.2 (#5968)
  • 766fcaf docs: refresh project landing pages (#5951)
  • 5ec909c feat(pretrained): add DPA4 OMat24 models (#5970)
  • b534a1c feat(lmdb): support mixed-size batches and lazy label availability (#5962)
  • 62cd093 docs(backend): document backend support and workflows (#5929)
  • Additional commits viewable in compare view

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Bumps [deepmd-kit](https://github.com/deepmodeling/deepmd-kit) from 3.1.3 to 3.2.0.
- [Release notes](https://github.com/deepmodeling/deepmd-kit/releases)
- [Commits](deepmodeling/deepmd-kit@v3.1.3...v3.2.0)

---
updated-dependencies:
- dependency-name: deepmd-kit
  dependency-version: 3.2.0
  dependency-type: direct:development
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot Bot added dependencies Pull requests that update a dependency file python Pull requests that update python code labels Aug 24, 2026
@github-actions
github-actions Bot merged commit b985680 into main Aug 24, 2026
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@github-actions
github-actions Bot deleted the dependabot/pip/deepmd-kit-3.2.0 branch August 24, 2026 07:35
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