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@njzjz njzjz released this 06 Apr 19:28
· 33 commits to r2 since this release

What's Changed

New features

Enhancement

  • Neighbor stat is 80x accelerated by @njzjz in #3275
  • support checkpoint path (instead of directory) in dp freeze by @njzjz in #3254
  • add fparam/aparam support for finetune by @njzjz in #3313
  • chore(build): move static part of dynamic metadata to pyproject.toml by @njzjz in #3618
  • test: add LAMMPS MPI tests by @njzjz in #3572
  • support Python 3.12 by @njzjz in #3343

Documentation

  • docs: rewrite README; deprecate manually written TOC by @njzjz in #3179
  • docs: apply type_one_side=True to se_a and se_r by @njzjz in #3364
  • docs: add deprecation notice for the official conda channel and more conda docs by @njzjz in #3462
  • docs: Replace quick_start.ipynb with a new version. by @Mancn-Xu in #3567
  • issue template: change TF version to backend version by @njzjz in #3244
  • chore: remove incorrect memset TODOs by @njzjz in #3600

Bugfix

  • c: change the required shape of electric field to nloc * 3 by @njzjz in #3237
  • Fix LAMMPS plugin symlink path on macOS platform by @chazeon in #3473
  • fix_dplr.cpp delete redundant setup by @shiruosong in #3344
  • fix_dplr.cpp set atom->image when pre_force by @shiruosong in #3345
  • fix: fix type hint of sel by @njzjz in #3624
  • fix: make se_atten_v2 masking smooth when davg is not zero by @njzjz in #3632
  • fix: do not install tf-keras for cu11 by @njzjz in #3444

CI/CD

Dependency update

  • bump LAMMPS to stable_2Aug2023_update3 by @njzjz in #3399
  • build(deps): bump codecov/codecov-action from 3 to 4 by @dependabot in #3231
  • build(deps): bump pypa/cibuildwheel from 2.16 to 2.17 by @dependabot in #3487
  • pin nvidia-cudnn-cu{11,12} to <9 by @njzjz in #3610
  • pin docker actions to major versions by @njzjz in #3238
  • build(deps): bump the npm_and_yarn group across 1 directories with 1 update by @dependabot in #3312
  • bump scikit-build-core to 0.8 by @njzjz in #3369
  • build(deps): bump softprops/action-gh-release from 1 to 2 by @dependabot in #3446

New Contributors

Full Changelog: v2.2.9...v2.2.10