v2.2.8

What's Changed

Breaking Changes

• breaking(lmp): do not apply scale factor to model deviation by @njzjz in #3036

New Features

• build neighbor list with external Python program by @njzjz in #3046
• nvnmd: init-model feature and 256 neighbors by @LiuGroupHNU in #3058
• Add pairwise tabulation as an independent model by @njzjz in #3101

Enhancement

• support compressing gelu_tf by @njzjz in #2957
• respect user defined CUDAARCHS by @njzjz in #2979
• lmp: refactor ixnode by @njzjz in #2971
• print system prob using scientific natation by @njzjz in #3008
• remove unused codes in se_a.py by @nahso in #3049
• print NaN loss when labeled data is not found by @njzjz in #3047

Documentation

• docs: add theory from v2 paper by @njzjz in #2715
• docs: configuring automatically generated release notes by @njzjz in #2975
• docs: use relative links by @njzjz in #2976
• docs: remove lammps.md by @njzjz in #2986
• docs: document horovod on Conda-Forge by @njzjz in #3001
• docs: document external neighbor list by @njzjz in #3056
• docs: update documentation for pre-compiled C library by @njzjz in #3083
• docs: update Amber interface by @njzjz in #3074
• docs: document CP2K interface by @njzjz in #3158

Build and release

• bump scikit-build-core to 0.6 by @njzjz in #2981
• bump CUDA version to 12.2 for pre-built packages by @njzjz in #2960
• add cu11 prebuilt packages by @njzjz in #3002
• bump scikit-build-core to 0.7 by @njzjz in #3038
• bump LAMMPS to stable_2Aug2023_update2 by @njzjz in #3066

Bug fixings

• fix SpecifierSet behavior with prereleases by @njzjz in #2959
• fix restarting from compressed training with type embedding by @njzjz in #2996
• Add the missing initializations for extra embedding variables by @nahso in #3005
• Fix macro issue with multiple arguments by @njzjz in #3016
• fix se_a_ebd_v2 when nloc != nall by @njzjz in #3037
• fix: invalid read and write when natom grows by @Cloudac7 in #3031
• fix GPU mapping error for Horovod + finetune by @njzjz in #3048
• lmp: Register styles when using CMake by @njzjz in #3097
• fix segfault in ~Region by @njzjz in #3108
• lmp: fix evflag initialization by @njzjz in #3133
• cmake: fix setting CMAKE_HIP_FLAGS by @njzjz in #3155
• Fix max nbor size related issues by @denghuilu in #3157
• Fix possible memory leak in constructors by @njzjz in #3062
• fix memory leaks related to char* by @njzjz in #3063
• Update the path to training and validation data dir in zinc_se_a_mask.json by @dingye18 in #3068
• Fix catching by value by @njzjz in #3077
• resolve "Multiplication result converted to larger type" by @njzjz in #3149
• resolve "Multiplication result converted to larger type" by @njzjz in #3159

CI/CD

• move to ruff formatter by @njzjz in #2951
• add unit tests for LAMMPS fparam/aparam keywords by @njzjz in #2998
• fix labeler.yml with actions/labeler v5 by @njzjz in #3059
• add CodeQL checks by @njzjz in #3075

Code refactor and enhancement to prepare for upcoming v3

• rename deepmd_cli to deepmd_utils by @njzjz in #2983
• merge prob_sys_size with prob_sys_size;0:nsys:1.0 by @CaRoLZhangxy in #2963
• add utils for DP native model format by @njzjz in #3064
• rm rcut from DeepmdDataSystem by @wanghan-iapcm in #3106
• add activation_function and resnet arguments and NumPy implementation to NativeLayer by @njzjz in #3109
• NativeLayer: support None bias. by @wanghan-iapcm in #3111
• fix native layer concat bug. by @wanghan-iapcm in #3112
• model format for the embedding net by @wanghan-iapcm in #3113
• support numerical precision and env_mat by @wanghan-iapcm in #3114
• Add dp model format sea by @wanghan-iapcm in #3123
• input order of env_mat changed to be consistent with descriptor by @wanghan-iapcm in #3125
• doc string for dp model format descriptor se_e2_a by @wanghan-iapcm in #3124
• add native Networks for mutiple Network classes by @njzjz in #3117
• add definition for the output of fitting and model by @wanghan-iapcm in #3128
• cc: refactor DeepPotModelDevi, making it framework-independent by @njzjz in #3134
• fix: model check assumes call as the forward method by @wanghan-iapcm in #3136
• support fitting net by @wanghan-iapcm in #3137
• refactorize NativeLayer, interface does not rely on the platform by @wanghan-iapcm in #3138
• refactorize networks, now can be used cross platform by @wanghan-iapcm in #3141
• move utility to deepmd_utils (without modifaction) by @njzjz in #3140
• add cross-platform AutoBatchSize by @njzjz in #3143
• move deepmd.entrypoints.{doc,gui} to deepmd_utils.entrypoints.{doc,gui} by @njzjz in #3144
• cc: refactor DeepPot to support multiple backends by @njzjz in #3142
• cc: refactor DeepTensor for multiple-backend framework by @njzjz in #3151
• cc: refactor DataModifier for multiple-backend framework by @njzjz in #3148
• fix: some issue of the output def by @wanghan-iapcm in #3152
• cc: merge DeepPotBase and DeepTensor member functions by @njzjz in #3145
• move OutOfMemoryError from deepmd to deepmd_utils by @njzjz in #3153
• set dpgui entry point to deepmd_utils by @njzjz in #3161

New Contributors

• @Cloudac7 made their first contribution in #3031

Full Changelog: v2.2.7...v2.2.8