v2.2.6

Caution

Known critical issues in this version

• Incorrect results on GPUs.

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

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