Release v2.2.3 · deepmodeling/deepmd-kit

Caution

Known critical issues in this version

See #2866 for more information.

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

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

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

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

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