v3.0.0b2
Pre-release
Pre-release
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 toBaseModel
by @njzjz in #4002
Enhancement
Documentation
- docs: document
PYTORCH_ROOT
by @njzjz in #3981 - docs: Disallow improper capitalization by @njzjz in #3982
- docs: pin sphinx-argparse to < 0.5.0 by @njzjz-bot in #3988
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 toDeepPotBase::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
forDescrptDPA1Compat
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
- style: require explicit device and dtype by @njzjz in #4001
- style: enable N804 and N805 by @njzjz in #4024
CI/CD
Full Changelog: v3.0.0b1...v3.0.0b2