v2.2.8
What's Changed
Breaking Changes
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
todeepmd_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
andDeepTensor
member functions by @njzjz in #3145 - move
OutOfMemoryError
fromdeepmd
todeepmd_utils
by @njzjz in #3153 - set dpgui entry point to
deepmd_utils
by @njzjz in #3161
New Contributors
Full Changelog: v2.2.7...v2.2.8