v3.0.0b4

What's Changed

Breaking changes

• breaking: drop C++ 11 by @njzjz in #4068
• breaking(pt/dp): tune new sub-structures for DPA2 by @iProzd in #4089
  The default values of new options g1_out_conv and g1_out_mlp are set to True. The behaviors in previous versions are False.

New features

• feat pt : Support property fitting by @Chengqian-Zhang in #3867
• feat(pt/dp): support three-body type embedding by @iProzd in #4066
• feat: load customized OP library in the C++ interface by @njzjz in #4073
• feat: make dp neighbor-stat --type-map optional by @njzjz in #4049
• feat: directional nlist by @wanghan-iapcm in #4052
• feat(pt): support eval_typeebd for DeepEval by @njzjz in #4110
• feat: DeepEval.get_model_def_script and common dp show by @njzjz in #4131
• chore: support preset bias of atomic model output by @wanghan-iapcm in #4116
• feat(jax): support neural networks in #4156

Enhancement

• fix: bump LAMMPS to stable_29Aug2024 by @njzjz in #4088
• chore(pt): cleanup deadcode by @wanghan-iapcm in #4142
• chore(pt): make comm_dict for dpa2 noncompulsory when nghost is 0 by @njzjz in #4144
• Set ROCM_ROOT to ROCM_PATH when it exist by @sigbjobo in #4150
• chore(pt): move deepmd.pt.infer.deep_eval.eval_model to tests by @njzjz in #4153

Documentation

• docs: improve docs for environment variables by @njzjz in #4070
• docs: dynamically generate command outputs by @njzjz in #4071
• docs: improve error message for inconsistent type maps by @njzjz in #4074
• docs: add multiple packages to intersphinx_mapping by @njzjz in #4075
• docs: document CMake variables using Sphinx styles by @njzjz in #4079
• docs: update ipi installation command by @njzjz in #4081
• docs: fix the default value of DP_ENABLE_PYTORCH by @njzjz in #4083
• docs: fix defination of se_e3 by @njzjz in #4113
• docs: update DeepModeling URLs by @njzjz-bot in #4119
• docs(pt): examples for new dpa2 model by @iProzd in #4138

Bugfix

• fix: fix PT AutoBatchSize OOM bug and merge execute_all into base by @njzjz in #4047
• fix: replace datetime.datetime.utcnow which is deprecated by @njzjz in #4067
• fix:fix LAMMPS MPI tests with mpi4py 4.0.0 by @njzjz in #4032
• fix(pt): invalid type_map when multitask training by @Cloudac7 in #4031
• fix: manage testing models in a standard way by @njzjz in #4028
• fix(pt): fix ValueError when array byte order is not native by @njzjz in #4100
• fix(pt): convert torch.__version__ to str when serializing by @njzjz in #4106
• fix(tests): fix skip_dp by @njzjz in #4111
• [Fix] Wrap log_path with Path by @HydrogenSulfate in #4117
• fix: bugs in uts for property fit by @Chengqian-Zhang in #4120
• fix: type of the preset out bias by @wanghan-iapcm in #4135
• fix(pt): fix zero inputs for LayerNorm by @njzjz in #4134
• fix(pt/dp): share params of repinit_three_body by @iProzd in #4139
• fix(pt): move entry point from deepmd.pt.model to deepmd.pt by @njzjz in #4146
• fix: fix DPH5Path.glob for new keys by @njzjz in #4152
• fix(pt): make state_dict safe for weights_only by @iProzd in #4148
• fix(pt): fix compute_output_stats_global when atomic_output is None by @njzjz in #4155
• fix(pt ut): make separated uts deterministic by @iProzd in #4162
• fix(pt): finetuning property/dipole/polar/dos fitting with multi-dimensional data causes error by @Chengqian-Zhang in #4145

Dependency updates

• chore(deps): bump scikit-build-core to 0.9.x by @njzjz in #4038
• build(deps): bump pypa/cibuildwheel from 2.19 to 2.20 by @dependabot in #4045
• build(deps): bump pypa/cibuildwheel from 2.20 to 2.21 by @dependabot in #4127

CI/CD

• ci: add include-hidden-files to actions/upload-artifact by @njzjz in #4095
• ci: test Python 3.12 by @njzjz in #4059
• CI(codecov): do not notify until all reports are ready by @njzjz in #4136

Full Changelog: v3.0.0b3...v3.0.0b4