v2.2.5

Caution

Known critical issues in this version

• Incorrect results on GPUs.
• se_atten_v2 gives inconsistent energy and forces.

We suggest all users use a newer version. See #2866 for more information.

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