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Bump deepmd-kit[cpu] from 3.0.2 to 3.1.0 #57

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@dependabot dependabot bot commented on behalf of github Jun 16, 2025

Bumps deepmd-kit[cpu] from 3.0.2 to 3.1.0.

Release notes

Sourced from deepmd-kit[cpu]'s releases.

v3.1.0

What's Changed

Highlights

DPA3

DPA3 is an advanced interatomic potential leveraging the message-passing architecture. Designed as a large atomic model (LAM), DPA3 is tailored to integrate and simultaneously train on datasets from various disciplines, encompassing diverse chemical and materials systems across different research domains. Its model design ensures exceptional fitting accuracy and robust generalization within and beyond the training domain. Furthermore, DPA3 maintains energy conservation and respects the physical symmetries of the potential energy surface, making it a dependable tool for a wide range of scientific applications.

Refer to examples/water/dpa3/input_torch.json for the training script. After training, the PyTorch model can be converted to the JAX model.

PaddlePaddle backend

The PaddlePaddle backend features a similar Python interface to the PyTorch backend, ensuring compatibility and flexibility in model development. PaddlePaddle has introduced dynamic-to-static functionality and PaddlePaddle JIT compiler (CINN) in DeePMD-kit, which allow for dynamic shapes and higher-order differentiation. The dynamic-to-static functionality automatically captures the user’s dynamic graph code and converts it into a static graph. After conversion, the CINN compiler is used to optimize the computational graph, thereby enhancing the efficiency of model training and inference. In experiments with the DPA-2 model, we achieved approximately a 40% reduction in training time compared to the dynamic graph, effectively improving the model training efficiency.

Breaking changes

Other new features

All changes in v3.0.1, v3.0.2, and v3.0.3 are included.

Contributors

... (truncated)

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Automatic rebases have been disabled on this pull request as it has been open for over 30 days.

Bumps [deepmd-kit[cpu]](https://github.com/deepmodeling/deepmd-kit) from 3.0.2 to 3.1.0.
- [Release notes](https://github.com/deepmodeling/deepmd-kit/releases)
- [Commits](deepmodeling/deepmd-kit@v3.0.2...v3.1.0)

---
updated-dependencies:
- dependency-name: deepmd-kit[cpu]
  dependency-version: 3.1.0
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update Python code labels Jun 16, 2025
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