What's Changed
New features
- Feat: Support specifying proportion of atoms to be perturbed in System by @Chengqian-Zhang in #716
- feat: support data type dumped to a different name by @njzjz in #727
- feat: support spin for ABACUS by @pxlxingliang in #718
Documentation
Bugfixes
- Update ase.py: To avoid errors in writing to the .extxyz format from an Atom object coverted from .npy with dpdata. by @ZhouXY-PKU in #717
- fix: qe input blocks not seperated by empty lines by @wanghan-iapcm in #724
- Fix: qe/pw/scf unit conversion is not consistent with dpdata by @wanghan-iapcm in #725
New Contributors
- @Chengqian-Zhang made their first contribution in #716
Full Changelog: v0.2.20...v0.2.21
Contributors
njzjz, ZhouXY-PKU, and 3 other contributors