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

v2.2.7

New features

• add aparam_from_compute to pair deepmd by @ChiahsinChu in #2929
• support compressing any neuron structure by @njzjz in #2933
• Support conversion to pbtxt in command line interface by @Yi-FanLi in #2943

Enhancement

• argcheck: restrict the type of elements in a list by @njzjz in #2945
• reformat func for further merging with pt version by @zxysbsbzxy in #2946

Build and release

• deploy developed Python packages to GitHub Pages by @njzjz in #2932

Bug fix

• fix py lmp plugin path for editable installation by @njzjz in #2922
• fix se_a compression for just enough sel and symmetrical coordinates by @njzjz in #2924
• fix floating point exception when nloc or nall is zero by @njzjz in #2923
• fix typo about fparam/aparam by @ChiahsinChu in #2925
• Fix typos by @HydrogenSulfate in #2930
• only freeze in rank 0 by @njzjz in #2937
• fix ase tarball url and testing C library by @njzjz in #2950

New Contributors

• @HydrogenSulfate made their first contribution in #2930
• @zxysbsbzxy made their first contribution in #2946

Full Changelog: v2.2.6...v2.2.7

v2.2.6

We list critical bugs in previous versions in #2866.

New features

• apply compression for se_e2_a_tebd by @nahso in #2841
• cmake: support LAMMPS in built-in mode; remove kspace requirement by @njzjz in #2891
• support neighbor stat on GPUs by @njzjz in #2897
• Add dpgui entry point and dp gui CLI by @njzjz in #2904

Enhancement

• forward GPU error message by @njzjz in #2878
• Generate CUDA stubs dynamically by @njzjz in #2884 and #2900
• refactor update_sel by @njzjz in #2901
• support combining frozen models into a pairwise DPRc model by @njzjz in #2902

Bugfixes

• se_atten and se_atten_v2
  • Se atten grad grad by @nahso in #2898 and #2903
  • fix: make the se attn v2 descriptor energy conservative. by @wanghan-iapcm in #2905 and #2916
• nvnmd: update doc and fix bug in map_flt_nvnmd.cc by @LiuGroupHNU in #2831
• cmake: skip executing python when cross compiling by @njzjz in #2876
• set GPU binding in DeepTensor and DataModifier by @Yi-FanLi in #2886
• fix LAMMPS wheel with CUDA wheels by @njzjz in #2887
• fix TypeError when type_map is not given by @njzjz in #2890
• fix "expression result unused" warnings by @njzjz in #2910

CI/CD

• fix cuda installation for building wheels by @njzjz in #2879
• fix source distribution version in build-wheel.yml by @njzjz in #2883
• run Test CUDA in container by @njzjz in #2892
• fix a typo in tool.cibuildwheel.linux.environment by @njzjz in #2896

Documentation

• docs: update DPRc examples to make it compressible by @njzjz in #2874
• docs: add easy install development version by @njzjz in #2880
• docs: replace relative URLs in PyPI documentation by @njzjz in #2885
• docs: mpirun --version to get MPI version by @njzjz in #2915

Full Changelog: v2.2.5...v2.2.6

v2.2.5

New features

• lmp: support unit real by @njzjz and @Yi-FanLi in #2775 #2790 #2800
• add linear models that are linear combination of DP models by @njzjz in #2781
• support atomic/relative model deviation in CLI by @njzjz in #2801
• make pairwise_dprc model work with MPI by @njzjz in #2818

Merge cuda and rocm code

• merge cuda and rocm files by @njzjz in #2844
• merge CUDA and ROCm codes in op by @njzjz in #2847

Enhancement

• lmp: throw error for traditional installation if dependent packages are not installed by @njzjz in #2777
• lmp: add the header for atomic model deviation by @njzjz in #2778
• check status of allocate_temp by @njzjz in #2782
• do not sort atoms in dp test by @njzjz in #2794
• lmp: fix_dplr use the same type_map from pair_deepmd by @njzjz in #2776
• check status of allocate_temp by @njzjz in #2797
• fix np.loadtxt DeprecationWarning by @njzjz in #2802
• ndarray.tostring -> ndarray.tobytes by @njzjz in #2814
• tf.accumulate_n -> tf.add_n by @njzjz in #2815
• tf.test.TestCase.test_session -> tf.test.TestCase.cached_session by @njzjz in #2816
• make the pairwise DPRc model 2x faster by @njzjz in #2833
• prod_env_mat: allocate GPU memory out of frame loop by @njzjz in #2832
• refactor model version convert by @njzjz in #2854
• bump LAMMPS version to stable_2Aug2023_update1 by @njzjz in #2859

Documentation

• docs: improve checkpoint description by @njzjz in #2784
• fix grammatical errors by @Yi-FanLi in #2796
• docs: add doc to install cmake by @njzjz in #2805
• docs: add docs for addtional CMake arguments via pip by @njzjz in #2806
• add citation for fparam by @njzjz in #2821
• add citation for aparam by @mingzhong15 in #2825
• docs: rewrite coding conventions by @njzjz in #2855

Build and release

• migrate Python build backend to scikit-build-core by @njzjz in #2798
• drop old GCC versions in test by @njzjz in #2812
• speed up GitHub Actions by @njzjz in #2822
• improve configurations of Python lint tools by @njzjz in #2823
• fix CTest by @njzjz in #2828
• add tox configutation by @njzjz in #2829
• use parse_version from packaging.version instead of pkg_resources by @njzjz in #2830
• build linux-aarch64 wheel on self-hosted runner by @njzjz in #2851
• add test cuda workflow by @njzjz in #2848
• cmake: use pip to install tensorflow by @njzjz in #2858
• cmake: use modern HIP language by @njzjz in #2857
• download cub using CMake FetchContent by @njzjz in #2870

Bug fixing

• fix dp test atomic polar; add UTs for dp test by @njzjz in #2785
• ignore drdq when generalized force loss is not set by @njzjz in #2807
• lmp: let fparam_do_compute not execute by default by @Yi-FanLi in #2819
• Fix invalid escape sequence by @njzjz in #2820
• fix missing version file with setuptools-scm v8 by @njzjz in #2850
• fix compatibility with NumPy 1.26 by @njzjz in #2853
• fix finetune RMSE and memory issue by @njzjz in #2860
• fix the issue of applying modifier multiple times when batch set is load only once by @wanghan-iapcm in #2864

Full Changelog: v2.2.4...v2.2.5

v2.2.4

Breaking changes

• breaking: dp test all data by default by @njzjz in #2756

New features

• support mapping to ghost type by @link89 in #2732
• Added atomic dipole to test.py by @hanao2 in #2747
• feat: calculate the real error in dp model-devi by @njzjz in #2757
• feat: add se_atten_v2 descriptor by @iProzd in #2755

Enhancement

• enable check_json hook by @njzjz in #2760

Bug fixings

• fix documentation url in pyproject.toml by @njzjz in #2742
• fix bug in deepmd.infer.deep_pot.DeepPot by @ChiahsinChu in #2731
• Use module.__path__[0] instead of module.__file__ by @njzjz in #2769

New Contributors

• @link89 made their first contribution in #2732
• @hanao2 made their first contribution in #2747

Full Changelog: v2.2.3...v2.2.4

v2.2.3

Breaking changes

• breaking(lmp): fix definition of cvatom by @njzjz in #2678
• breaking: change the default value of rcond from 1e-3 to None by @njzjz in #2688
• breaking: add energy bias to tab potential by @njzjz in #2670

New features

• Support minimization in dplr by @Yi-FanLi in #2584
• prod_force_grad: support multiple frames in parallel by @njzjz in #2601
• prod_force: support multiple frames in parallel by @njzjz in #2600
• Enable model compression for se_atten by @nahso in #2532
• Fix DPLR: Support time-dependent efield by @Yi-FanLi in #2625
• support fparam/aparam in dp model-devi by @njzjz in #2665
• add pairwise DPRc by @njzjz in #2682
• nvnmd-v1 with 31-type chemical species by @LiuGroupHNU in #2676
• support generalized force loss by @njzjz in #2690
• add args decorator for fitting and loss by @ChiahsinChu in #2710

Enhancement

• refactor: uncouple Descriptor and Fitting from Trainer by @njzjz in #2549
• ProdEnvMatAMixOp: move filter_ftype out of nsamples loop by @njzjz in #2604
• set specific mesh shapes for mixed type by @njzjz in #2481
• add SPDX ID to each file by @njzjz in #2639
• insert license to C++ header files by @njzjz in #2652
• Enhance the precision in the data format conversion tool raw_to_set.sh by @Vibsteamer in #2654
• improve CLI performance by @njzjz in #2696
• raise error if both v1 and v2 parameters are given by @njzjz in #2714
• symlink model.ckpt.* to relative paths by @njzjz in #2720

Documentation

• docs: add nodejs to toc by @njzjz in #2562
• docs: fix a typo in cxx.md by @njzjz in #2578
• improve docs and scripts to install libtensorflow_cc 2.12 by @njzjz in #2571
• docs: change set-rpath to add-rpath by @njzjz in #2587
• docs: clarify batch_size when MPI is used by @njzjz in #2585
• Se atten examples by @wanghan-iapcm in #2633
• Add zbl example by @Chengqian-Zhang in #2613
• docs: fix a typo in README TOC by @njzjz in #2651
• add precision arguments explicitly to examples by @njzjz in #2659
• docs: add the link to the compiler that TF uses by @njzjz in #2675
• update citation information by @njzjz in #2711

Build and release

• remove unnecessary files from pypi source distribution by @njzjz in #2565
• fix deepspin.pbtxt by @hztttt in #2566
• reduce model size for dplr unittest by @Yi-FanLi in #2561
• Add unittest for dp_ipi by @njzjz in #2574
• Reduce dp mask pb size and fix bug in dim_fparam/dim_aparam fetching by @dingye18 in #2588
• fix large files checking by @njzjz in #2564
• apply the C4 rule (flake8-comprehensions) by @njzjz in #2610
• build macOS arm64 wheels by @njzjz in #2616
• fix uploading C++ coverage for test_python workflow by @njzjz in #2622
• Insert braces after control statements in C++ by @njzjz in #2629
• cmake: migrate from FindCUDA to CUDA language by @njzjz in #2634
• set cmake_minimum_required for CUDA/ROCm by @njzjz in #2695
• report code coverage for cli by @njzjz in #2719
• bump lammps to stable_2Aug2023 by @njzjz in #2717

Bug fixings

• cmake: fix a typo in nodejs cmake file by @njzjz in #2563
• fix dplr: correct type check in get_valid_pairs by @Yi-FanLi in #2580
• fix_dplr: make pppm_dplr optional by @Yi-FanLi in #2581
• fix the missing modifier issue of dp compress by @Yi-FanLi in #2591
• Reduce dp mask pb size and fix bug in dim_fparam/dim_aparam fetching by @dingye18 in #2588
• import deepmd.op in infer.data_modifier by @Yi-FanLi in #2592
• fix memory leaking in test_env_mat_a_mix.cc by @njzjz in #2596
• pass ntypes to sub descriptors in the hybrid descriptor by @njzjz in #2611
• fix se_atten variable names when suffix is given by @njzjz in #2631
• fix hybrid compute stat when using mixed_type by @iProzd in #2614
• fix se_atten compression when suffix is given by @njzjz in #2635
• docs: fix the link of DOI badge by @njzjz in #2643
• synchronize in the beginning of all CUDA functions by @njzjz in #2661
• fix: sort aparam in the Python API by @njzjz in #2666
• fix: sort aparam in the C++ API by @njzjz in #2667
• fix se_atten tabulate when exclude_types is given by @njzjz in #2679
• fix TestDeepPotAPBCExcludeTypes by @njzjz in #2680
• make only the local GPU visible by @njzjz in #2716

New Contributors

• @nahso made their first contribution in #2532
• @Chengqian-Zhang made their first contribution in #2613
• @Vibsteamer made their first contribution in #2654

Full Changelog: v2.2.2...v2.2.3

v2.2.2

New features

• Support different learning rate settings for each fitting net in multi-task mode by @HuangJiameng in #2348
• support the DOS (electronic density of states) fitting by @mingzhong15 in #2449
• add sub fields of hybrid descriptor by @njzjz in #2484
• Deep spin new by @hztttt in #2304
• add Node.js interface by @njzjz in #2524
• prefetch data during training by @njzjz in #2534
• make Fittings pluginable by @njzjz in #2541

C and header only C++

• C API: support fparam and aparam for DeepPot by @njzjz in #2415
• add read_file_to_string to C API by @njzjz in #2412
• C: support fparam/aparam for DP model devi by @njzjz in #2486
• C: add select_by_type and select_map by @njzjz in #2491
• hpp: add compute_avg, compute_std, etc by @njzjz in #2493
• migrate from C API to hpp API by @njzjz in #2506
• allow building lmp/gmx from pre-compiled C library by @njzjz in #2514
• c: pass errors for read_file_to_string by @njzjz in #2547

Build and release

• bump to TF 2.12 by @njzjz in #2422
• support xla for CUDA pip packages by @njzjz in #2427
• disable Findtensorflow caches for skbuild by @njzjz in #2464
• using trusted publishing in upload_pypi by @njzjz in #2496
• remove _GLIBCXX_USE_CXX11_ABI macro for libraries linking against the C library by @njzjz in #2527
• use pypi lammps to test lammps plugin by @njzjz in #2548
• test lmp for linux wheel by @njzjz in #2550
• update package classifiers by @njzjz in #2558
• bump lammps to stable_23Jun2022_update4 by @njzjz in #2495
• Bump docker/login-action from 1.10.0 to 2.1.0 by @dependabot in #2411
• Bump pypa/cibuildwheel from 2.12.1 to 2.12.3 by @dependabot in #2478
• Bump docker/metadata-action from 4.3.0 to 4.4.0 by @dependabot in #2477

Enhancements

• Docs: Fix typo in parallel-training.md by @caic99 in #2438
• docs: add links to documentation in LAMMPS input by @njzjz in #2453
• Create DeePMD-kit_Quick_Start_Tutorial_EN.ipynb by @Q-Query in #2459
• use error->one for get_file_content
  by @njzjz in #2473
• improve citation information by @njzjz in #2474
• lmp: extract deepmd version information to a seperated file by @njzjz in #2480
• docs: fix the link to the bib file by @njzjz in #2485
• add tests for dos training example by @mingzhong15 in #2488
• lmp: remove codes to calculate energy deviation by @njzjz in #2492
• Add training_data key in zinc_se_a_mask.json by @dingye18 in #2489
• clean unused methods in C++ API by @njzjz in #2498
• print model deviation of total energy per atom in dp model_devi by @njzjz in #2501
• raise a clear message when no set is found in a system by @njzjz in #2503
• catch tf.errors.CancelledError for OOM by @njzjz in #2504
• lmp: add tests for compute deeptensor/atom by @njzjz in #2507
• improve messages for model compatability
  by @njzjz in #2518
• lmp/ipi: remove float precision by @njzjz in #2519
• remove warnings of batch size for mixed systems training by @njzjz in #2470
• remove unmaintained dp config by @njzjz in #2540
• docs: add train-energy-spin and train-fitting-dos to toctree by @njzjz in #2546
• Dplr unittest by @Yi-FanLi in #2545

Bug fixings

• fix typo by @kmu in #2404
• fix lmp_version.sh by @njzjz in #2417
• source a relative path by @njzjz in #2420
• set mixed_type to True for mixed systems by @njzjz in #2428
• keep the file permission when make lammps by @njzjz in #2414
• nvnmd: fix some warnings about matmul_flt_nvnmd by @LiuGroupHNU in #2430
• fix: avoid using namespace std; in header files by @e-kwsm in #2437
• fix C API documentation by @njzjz in #2424
• fix: descriptor function doc by @AnuragKr in #2440
• Fix dplr error by @Yi-FanLi in #2436
• fix the header of "lr" by @njzjz in #2462
• fix nopbc in finetune, DeepTensor test, and DipoleChargeModifier by @njzjz in #2461
• fix build_type_exclude_mask when nloc != nall by @njzjz in #2505
• fix dtype in PairTabOp by @njzjz in #2500
• lmp: forward errors to error->one instead of error->all by @njzjz in #2539
• fix se_e3 tabulate op by @njzjz in #2552
• Fix model-devi with mixed_type format by @iProzd in #2433

New Contributors

• @pre-commit-ci made their first contribution in #2416
• @e-kwsm made their first contribution in #2437
• @Q-Query made their first contribution in #2459
• @hztttt made their first contribution in #2304

Full Changelog: v2.2.1...v2.2.2

v2.2.1

New features

• support mixed natoms training by @njzjz in #2366
• support mixed systems training by @njzjz in #2372

Enhancement

• link op library with protobuf by @njzjz in #2391

CICD

• Bump actions/checkout from 2 to 3 by @dependabot in #2381
• Bump pypa/cibuildwheel from 2.11.3 to 2.12.1 by @dependabot in #2382
• Bump docker/metadata-action from 3.3.0 to 4.3.0 by @dependabot in #2383
• Bump actions/upload-artifact from 2 to 3 by @dependabot in #2384
• Bump docker/build-push-action from 2.5.0 to 4.0.0 by @dependabot in #2385
• fix the version of pypa/gh-action-pypi-publish by @njzjz in #2389

Bug fixings

• atype_filter should have the shape of nloc by @njzjz in #2390
• Fix incompatibility after fixing the incontinuity of se_atten by @iProzd in #2397
• fix pdf docs by @njzjz in #2401
• clean old handlers before adding new one by @njzjz in #2400

New Contributors

• @dependabot made their first contribution in #2381

Full Changelog: v2.2.0...v2.2.1

v2.2.0

New features

• support C API by @njzjz in #1098
  • add get cutoff, numb_types, and type_map to C API by @njzjz in #2061
  • c: support neighbor list input in the C API by @njzjz in #2106
  • c: support DeepPot model deviation in the C API by @njzjz in #2112
  • c: fix ComputeNlist -> ComputeNList in the C API by @njzjz in #2119
  • c: fix bug in hpp float interface and add tests by @njzjz in #2128
  • c: DeepTensor by @njzjz in #2184
  • add a header-only C++ DeepPot class based on C library by @njzjz in #2079
  • c: add DipoleChargeModifier by @njzjz in #2204
  • merge print_summary and add it to C API by @njzjz in #2207
  • support multiple frames DeepPot in C/hpp API by @njzjz in #2309
  • support exceptions in C/hpp APIs by @njzjz in #2344
• support the multi-task training api by @iProzd in #2093
• support the finetune api by @iProzd in #1946
• supports left hands volume by @njzjz in #1956
• support bfloat16 by @njzjz in #1970
• support DPRc + type embedding by @njzjz in #2166
• support the custom training times for each frame by @njzjz in #2208
• support init_frz_model api for multi model by @iProzd in #2206
• support sharing fitting network parameters by @njzjz in #2211
• support dp test with a .txt file specifying the test data dirs by @HuangJiameng in #2235
• support DeepEval.eval_typeebd to get type embedding by @njzjz in #2244
• assign type map for LAMMPS pair_style deepmd by @njzjz in #2267
• support restarting from compressed checkpoints by @njzjz in #2253
• update frame parameter by LAMMPS compute command by @mingzhong15 in #2254
• nvnmd supports floating point number training and inference by @LiuGroupHNU in #2225
• support multiple frames inference with C++ DeepPot by @njzjz in #2305
• Implementation of se_a_mask op by @dingye18 in #2313
• support exclude_types for se_atten by @njzjz in #2315
• support mixed numbers of atoms with mixed_type by @njzjz in #2345
• add C++/C/hpp mixed type inference interface by @njzjz in #2360

Enhancements

Python

• dp test output files: energy per atom, virial per atom by @likefallwind in #2029
• log HIP_VISIBLE_DEVICES for ROCm by @njzjz in #2032
• move run_config.ini into the root directory by @njzjz in #2098
• skip get_gpus subprocess when TF is cpu only by @njzjz in #2135
• add Optional to type hints when default is None by @njzjz in #2139
• optimize FioBin.save by @njzjz in #2143
• open the graph file only once in compress by @njzjz in #2144
• refactor enable_compression by @njzjz in #2147
• store energy bias with interface precision by @njzjz in #2174
• bump minimal dargs version to 0.2.9 by @njzjz in #2240
• add JIT option by @njzjz in #1730
• load training data once from disk if there is only one set by @wanghan-iapcm in #2264
• print average training time by @njzjz in #2308
• print MAE for dp test by @njzjz in #2310
• auto detect model version by @Yi-FanLi in #2318
• support multiple sets in one system for mixed_type format by @iProzd in #2343
• copy std when expanding sel by @njzjz in #2347

Core

• dynamically load CUDA runtime library by @njzjz in #2082
• support CUDA 12.0 by @njzjz in #2205
• add CUDA Toolkit to optional dependencies by @njzjz in #2219
• load libcublasLt before libcublas by @njzjz in #2241

C++

• uncouple model precision and interface precision by @njzjz in #2031
• merge double and float cc library by @njzjz in #2033

OP

• remove OP_LIB from op_abi by @njzjz in #2150
• enable openmp for gelu by @njzjz in #2375

LAMMPS

• lmp: throw errors when 6-element atomic virial requested by @njzjz in #1983
• enable ttm without a patch by @njzjz in #2055
• bump lammps to stable_23Jun2022_update2 by @njzjz in #2053
• Change gridcomm into grid3d in pppm_dplr.cpp to support LAMMPS after 20221222 by @Yi-FanLi in #2300
• bump LAMMPS version to stable_23Jun2022_update3 by @njzjz in #2336

Build and release

• CMake
  • use CPP_CXX_ABI for Python libraries by @njzjz in #1960
  • find protobuf headers in an automatic way by @njzjz in #1975
  • search TF deps from LD_LIBRARY_PATH; eliminate errors by @njzjz in #1976
  • CMake config
    • export c++ library to cmake config by @njzjz in #2049
    • export C library to cmake config by @njzjz in #2059
  • refactor USE_TF_PYTHON_LIBS by @njzjz in #2177
  • add an option to enable native compilation optimization by @njzjz in #2151
  • added option to read HIPCC_FLAGS environment variable. by @sigbjobo in #2269
  • fix cmake syntax for USE_TF_PYTHON_LIBS by @njzjz in #2291
  • remove dependencies on _pywrap_tensorflow_internal and libpython for TF 2.12 by @njzjz in #2335
  • improve cxx11 abi flags and messages for Red Hat Developer Toolset by @njzjz in #2363
• Python and wheel building
  • migrate cibuildwheel configs to pyproject.toml and add tests by @njzjz in #2000
  • migrate from setup.cfg to pyproject.toml by @njzjz in #2011
  • migrate to PEP 517 and PEP 621 by @njzjz in #2035
  • store TF version in the wheel's extras_require by @njzjz in #2084
  • fix win64 builds and add win64 wheels by @njzjz in #2085
  • enable CUDA for linux-64 wheels by @njzjz in #2087
  • add macos-64 wheels by @njzjz in #2088
  • pin manylinux image to a specific tag for GCC 11 by @njzjz in #2137
  • retag wheels to py37-none-<platform> by @njzjz in #2180
  • build wheels for Linux ARM64 by @njzjz in #2179
  • pip install lammps module by @njzjz in #2186
  • pass --prefer-binary to cibuildwheel by @njzjz in #2274
  • package dp_ipi in the PyPI wheels by @njzjz in #2320
• build_tf.py
  • build_tf.py: support ROCm; bump to TF 2.10 by @njzjz in #2030
  • build_tf.py: export LD_LIBRARY_PATH when executing configure by @njzjz in #218...

v2.2.0-beta.0

New features

• support C API by @njzjz in #1098
  • add get cutoff, numb_types, and type_map to C API by @njzjz in #2061
  • c: support neighbor list input in the C API by @njzjz in #2106
  • c: support DeepPot model deviation in the C API by @njzjz in #2112
  • c: fix ComputeNlist -> ComputeNList in the C API by @njzjz in #2119
  • c: fix bug in hpp float interface and add tests by @njzjz in #2128
  • c: DeepTensor by @njzjz in #2184
  • add a header-only C++ DeepPot class based on C library by @njzjz in #2079
• support the multi-task training api by @iProzd in #2093
• support the finetune api by @iProzd in #1946
• supports left hands volume by @njzjz in #1956
• support bfloat16 by @njzjz in #1970
• support DPRc + type embedding by @njzjz in #2166

Enhancements

Python

• dp test output files: energy per atom, virial per atom by @likefallwind in #2029
• log HIP_VISIBLE_DEVICES for ROCm by @njzjz in #2032
• move run_config.ini into the root directory by @njzjz in #2098
• skip get_gpus subprocess when TF is cpu only by @njzjz in #2135
• add Optional to type hints when default is None by @njzjz in #2139
• optimize FioBin.save by @njzjz in #2143
• open the graph file only once in compress by @njzjz in #2144
• refactor enable_compression by @njzjz in #2147
• store energy bias with interface precision by @njzjz in #2174

Core

• dynamically load CUDA runtime library by @njzjz in #2082

C++

• uncouple model precision and interface precision by @njzjz in #2031
• merge double and float cc library by @njzjz in #2033
• add shuffle_exclude_empty to DeepPot.compute(nlist, atomic) by @njzjz in #2111

OP

• remove OP_LIB from op_abi by @njzjz in #2150

LAMMPS

• lmp: throw errors when 6-element atomic virial requested by @njzjz in #1983
• enable ttm without a patch by @njzjz in #2055
• bump lammps to stable_23Jun2022_update2 by @njzjz in #2053

Build and release

• CMake
  • use CPP_CXX_ABI for Python libraries by @njzjz in #1960
  • find protobuf headers in an automatic way by @njzjz in #1975
  • search TF deps from LD_LIBRARY_PATH; eliminate errors by @njzjz in #1976
  • CMake config
    • export c++ library to cmake config by @njzjz in #2049
    • export C library to cmake config by @njzjz in #2059
  • refactor USE_TF_PYTHON_LIBS by @njzjz in #2177
  • add an option to enable native compilation optimization by @njzjz in #2151
• Python and wheel building
  • migrate cibuildwheel configs to pyproject.toml and add tests by @njzjz in #2000
  • migrate from setup.cfg to pyproject.toml by @njzjz in #2011
  • migrate to PEP 517 and PEP 621 by @njzjz in #2035
  • store TF version in the wheel's extras_require by @njzjz in #2084
  • fix win64 builds and add win64 wheels by @njzjz in #2085
  • enable CUDA for linux-64 wheels by @njzjz in #2087
  • add macos-64 wheels by @njzjz in #2088
  • pin manylinux image to a specific tag for GCC 11 by @njzjz in #2137
  • retag wheels to py37-none-<platform> by @njzjz in #2180
  • build wheels for Linux ARM64 by @njzjz in #2179
  • pip install lammps module by @njzjz in #2186
• build_tf.py
  • build_tf.py: support ROCm; bump to TF 2.10 by @njzjz in #2030
  • build_tf.py: export LD_LIBRARY_PATH when executing configure by @njzjz in #2185
• build, package, and release C library by @njzjz in #2072
• perceive LAMMPS version for built-in mode by @njzjz in #1950

Test

• enable gcov for Python tests by @njzjz in #1969
• add unittests for LAMMPS pair deepmd by @njzjz in #1977
• c++: add clang tests and fix clang errors by @njzjz in #1992
• refactor: merge tests into the main cmake project by @njzjz in #2102
• merge double and float cc tests by @njzjz in #2108
• add ut for dp convert-from by @njzjz in #2175
• speed up the UTs
  • print out the time of each Python unit test by @njzjz in #2116
  • speed up test_neighbor_stat by @njzjz in #2120
  • speed up tests with CLI by @njzjz in #2121
• CI
  • upgrade ubuntu-18.04 by @njzjz in #2096
  • add pass step to GitHub Actions by @njzjz in #2141
  • give pass actions different names by @njzjz in #2142

Code cleanup

• clean deprecated codes by @njzjz in #2140

Documents

• docs: document lammps keyword relative_v, aparam, and ttm by @njzjz in #2060
• add dp test help doc by @likefallwind in #2038
• docs: fix HDF5 path by @njzjz in #2076
• docs: document pip install by @njzjz in #2091
• docs: document the conda-forge channel by @njzjz in #2095
• docs: fix spellings and grammars by @njzjz in #2114
• docs: rewrite docs for parallelism by @njzjz in #2099
• docs: add a FAQ about precision by @njzjz in #2115
• docs: add a note about lammps runpath by @njzjz in #2156
• the se-2 descriptor is multi-body by @amcadmus in #2069
• add header only library example by @njzjz in #2083
• Update python.md by @LiangWenshuo1118 in #2158

Bug fixings

• fix gcov coverage by @njzjz in #1951
• Fix typo of radisu by @kmu in #1954
• fix compatible with importlib_metadata 5.0.0 and Python 3.12 by @njzjz in #1961
• fix googletest download by @njzjz in #1949
• fix typo in the doc of loc_frame by @amcadmus in #1963
• replace : by ; from LD_LIBRARY_PATH in cmake by @njzjz in #1982
• CVE-2007-4559 Patch by @TrellixVulnTeam in #1984
• use float/double constants for spline5_switch by @njzjz in #1985
• remove duplicated convert_13_to_21 by @njzjz in #1986
• resolve macos clang errors by @njzjz in #1993
• fix Findtensorflow when LD_LIBRARY_PATH is empty by @njzjz in #2010
• fix OP_CXX_ABI for TF>=2.9 by @njzjz in #2013
• Fix compatibility with ROCm>=3.5.1; fix typo in hip neighbor_list by @nj...