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v3.0.0b2

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@njzjz njzjz released this 26 Jul 18:33
· 64 commits to devel since this release
7f61048

What's Changed

New features

  • feat: add documentation and options for multi-task arguments by @njzjz in #3989
  • feat: plain text model format by @njzjz in #4025
  • feat: allow model arguments to be registered outside by @njzjz in #3995
  • feat: add get_model classmethod to BaseModel by @njzjz in #4002

Enhancement

Documentation

Bugfixes

  • fix(cmake): fix set_if_higher by @njzjz in #3977
  • fix(pt): ensure suffix of --init_model and --restart is .pt by @njzjz in #3980
  • fix(pt): do not overwrite disp_file when restarting training by @njzjz in #3985
  • fix(cc): compile select_map<int> when TensorFlow backend is off by @njzjz in #3987
  • fix(pt): make 'find_' to be float in get data by @iProzd in #3992
  • fix float precision problem of se_atten in line 217 (#3961) by @LiuGroupHNU in #3978
  • fix: fix errors for zero atom inputs by @njzjz in #4005
  • fix(pt): optimize graph memory usage by @iProzd in #4006
  • fix(pt): fix lammps nlist sort with large sel by @iProzd in #3993
  • fix(cc): add atomic argument to DeepPotBase::computew by @njzjz in #3996
  • fix(lmp): call model deviation interface without atomic properties when they are not requested by @njzjz in #4012
  • fix(c): call C++ interface without atomic properties when they are not requested by @njzjz in #4010
  • fix(pt): fix get_dim for DescrptDPA1Compat by @iProzd in #4007
  • fix(cc): fix message passing when nloc is 0 by @njzjz in #4021
  • fix(pt): use user seed in DpLoaderSet by @iProzd in #4015

Code style

CI/CD

  • ci: pin PT to 2.3.1 when using CUDA by @njzjz in #4009

Full Changelog: v3.0.0b1...v3.0.0b2