What's Changed
Breaking Changes
- chore: drop Python 3.8/3.9 support, bump minimum to 3.10 by @wanghan-iapcm in #958
New Features
- feat(lammps): generate masses for lammps/lmp export by @njzjz-bot in #963
- feat: support zero-count elements in type_map for sort_atom_names by @SchrodingersCattt in #912
- feat: support nonorthogonal AMBER cells by @njzjz-bot in #971
- support to read coord/cell from STRU_ION*_D in abacus/relax by @pxlxingliang in #957
- Improve robustness of
openmx/mdcell parsing and support new output format by @shigeandtomo in #967
Bug Fixes
- [Fix] Include
#TOTAL ENERGY#check in get_energy function ofabacus/[md,relax].pyby @ZhouXY-PKU in #950 - fix(rdkit): avoid deprecated explicit valence API by @njzjz-bot in #969
Refactoring
- refact: refactor format backends into dpdata.formats by @njzjz-bot in #970
Documentation
- docs(skills): add dpdata driver skill by @njzjz-bot in #953
- docs(skills): add dpdata plugin skill by @njzjz-bot in #954
- docs(skills): add dpdata minimizer skill by @njzjz-bot in #955
- docs: fix spelling typos in system guides by @njzjz-bot in #966
Build and Maintenance
- build(pyproject): adopt PEP 639 license metadata by @njzjz-bot in #964
- chore(deps): bump codecov/codecov-action from 5 to 6 by @dependabot[bot] in #961
New Contributors
- @SchrodingersCattt made their first contribution in #912
Full Changelog: v1.0.1...v1.0.2