v3.1.1

What's Changed

New features

• feat(pt): add observed-type option for dp show by @iProzd in #4820
• feat(pt): add Mean absolute percentage error (MAPE) loss for prop. pred. by @SchrodingersCattt in #4854
• feat: Add eval-desc CLI command for descriptor evaluation with 3D output format by @Copilot in #4903
• feat(tf): implement change-bias command by @Copilot in #4927
• feat: add PyTorch profiler support to LAMMPS MD by @caic99 in #4969
• pd(feat): support python inference with DP class by @HydrogenSulfate in #4987
• Feat: support fparam/aparam in dp calculator by @anyangml in #4819
• pd: support dpa3 dynamic shape for pd backend by @HydrogenSulfate in #4828
• feat(pt): add hook to last fitting layer output by @iProzd in #4789
• feat(pd): support dpa2/dpa3 C++ inference by @HydrogenSulfate in #4870
• feat(pt): support zbl finetune by @iProzd in #4849
• feat: add yaml input file support by @caic99 in #4894
• feat(pd): support gradient accumulation by @HydrogenSulfate in #4920
• feat(pt): add model branch alias by @iProzd in #4883
• feat: handle masked forces in test by @caic99 in #4893
• feat: support using train/valid data from input.json for dp test by @caic99 in #4859
• feat(infer): add get_model method to DeepEval for accessing backend-specific model instances by @Copilot in #4931
• feat(dp/pt): add default_fparam by @iProzd in #4888
• feat(pt): implement DeepTensorPT by @Copilot in #4937

Enhancements

• pd: add flag CINN_ALLOW_DYNAMIC_SHAPE for better performance with dynamic shape by @HydrogenSulfate in #4826
• refactor(training): Average training loss for smoother and more representative logging by @OutisLi in #4850
• chore: bump LAMMPS to stable_22Jul2025 by @njzjz in #4861
• style: add comprehensive type hints to core modules excluding backends and tests by @Copilot in #4936
• chore(deps): bump LAMMPS to stable_22Jul2025_update1 by @njzjz in #4955
• perf: use contiguous memory stride for edge/angle indices by @caic99 in #4804
• pd: support different label_dict in CINN by @HydrogenSulfate in #4795
• pd: update loc_mapping for dpa3 in paddle backend by @HydrogenSulfate in #4797
• style: complete type annotation enforcement for deepmd.pt by @Copilot in #4943
• style(jax): enable ANN rule and add comprehensive type hints to JAX backend by @Copilot in #4967
• perf: fix cuda-aware mpi in v3 by @caic99 in #4977

Documentation

• doc: fix inconsistency between the docstring and the implementation of argument auto_batch_size of DeepEval with paddle and pytorch backend by @A-LOST-WAPITI in #4865
• docs: add docs about LAMMPS D3 dispersion by @njzjz in #4875
• doc(pd): update paddle installation scripts and paddle related content in dpa3 document by @HydrogenSulfate in #4887
• docs(lmp): fix the usage of LAMMPS pair_style hybrid/overlay by @njzjz in #4951
• docs: clarify atomic_dipole meaning for DPLR models by @Copilot in #4979
• docs: add bfloat16 option to the model precision choice by @caic99 in #4866
• docs: add comprehensive GitHub Copilot instructions and environment setup by @Copilot in #4911
• docs: move copilot-instructions.md to AGENTS.md by @Copilot in #4982

Bugfix

• pd: fix local_rank and in mutlti nodes training by @HydrogenSulfate in #4811
• fix: fix pytorch in the cuda11 image by @njzjz in #4841
• Profile bug fix when both enable_profiler and profiling are set to true. by @OutisLi in #4855
• fix: use tuple in xp.reshape by @caic99 in #4808
• fix: training speed might be incorrect by @caic99 in #4806
• fix(jax): use more safe_for_vector_norm by @njzjz in #4809
• fix: omit virial in dp test summary if not available by @caic99 in #4818
• fix(jax): fix the usage of jaxlib.xla_extension by @njzjz in #4824
• fix(dpmodel/pt/pd/jax): pass trainable to layer & support JAX trainable & support TF tensor fitting trainable by @njzjz in #4793
• fix(cc): use insert_or_assign instead of insert by @CaRoLZhangxy in #4844
• fix(CI): prefer stable versions by @njzjz in #4857
• fix: merge get_np_precision to get_xp_precision by @njzjz in #4867
• fix: no pinning memory on CPU by @caic99 in #4874
• Fix: support "max:N" and "filter:N" batch_size rules in DeepmdDataSystem by @OutisLi in #4876
• fix(pt/pd): fix eta computation by @HydrogenSulfate in #4886
• fix: get correct intensive property prediction when using virtual atoms by @Chengqian-Zhang in #4869
• fix(tf): fix compatibility with TF 2.20 by @njzjz in #4890
• fix: relax atol and rtol value of padding atoms UT by @Chengqian-Zhang in #4892
• fix(pt): fix CMake compatibility with PyTorch 2.8 by @njzjz in #4891
• Fix(pt): add comm_dict for zbl, linear, dipole, dos, polar model to fix bugs mentioned in issue #4906 by @OutisLi in #4908
• fix(pt,pd): remove redundant tensor handling to eliminate tensor construction warnings by @Copilot in #4907
• fix: Avoid setting pin_memory in tests by @caic99 in #4919
• fix(pd): change numel function return type from int to size_t to prevent overflow by @Copilot in #4924
• fix(tf): fix serialization of dipole fitting with sel_type by @Copilot in #4934
• style(dpmodel): enforce type annotations by @Copilot in #4953
• fix: change eV/A to eV/Å for dp test by @OutisLi in #4978
• fix: fix unit display in dp test by @njzjz in #4980
• fix(tf): make dipole, polar, and dos models consistent with dpmodel by @Copilot in #4962

CI/CD

• build(deps): bump pypa/cibuildwheel from 2.23 to 3.0 by @dependabot[bot] in #4805
• fix(CI): clean up mpi4py index by @njzjz in #4822
• build(deps): bump pypa/cibuildwheel from 3.0 to 3.1 by @dependabot[bot] in #4851
• build(deps): bump actions/download-artifact from 4 to 5 by @dependabot[bot] in #4881
• build(deps): bump actions/checkout from 4 to 5 by @dependabot[bot] in #4897
• build(deps): bump actions/upload-pages-artifact from 3 to 4 by @dependabot[bot] in #4918
• chore(CI): bump PyTorch from 2.7 to 2.8 by @njzjz in #4884
• feat(ci): skip workflows on bot branches to avoid redundant CI runs by @Copilot in #4916
• build(deps): bump actions/checkout from 4 to 5 by @dependabot[bot] in #4966
• build(deps): bump actions/labeler from 5 to 6 by @dependabot[bot] in #4964
• build(deps): bump actions/setup-python from 5 to 6 by @dependabot[bot] in #4965

New Contributors

• @SchrodingersCattt made their first contribution in #4854
• @OutisLi made their first contribution in #4850
• @A-LOST-WAPITI made their first contribution in #4865
• @Copilot made their first contribution in #4911

Full Changelog: v3.1.0...v3.1.1