v0.2.25

What's Changed

Enhancements

• improve: ase try to get virials from different sources by @link89 in #660

Bugfixes

• fix typo by @pxlxingliang in #813
• ABACUS: rotate to fit right hand rule when reading STRU by @pxlxingliang in #841
• fix: issue 822 and 836 by @wanghan-iapcm in #844
• lammps: rotate cell to lower_triangle before writing to lammps by @pxlxingliang in #842
• Fix incorrect spin-element mapping in make_unlabeled_stru() for ABACUS STRU generation by @aboys-cb in #852
• abaucs/stru: add UT for the case of chaotic atomic species by @pxlxingliang in #854
• Handle custom data types in mixed systems by @caic99 in #855
• fix: skip datatype registration warning for duplicate types by @caic99 in #856

CI/CD

• chore(deps): bump astral-sh/setup-uv from 5 to 6 by @dependabot[bot] in #819
• CI: pin numpy to <2.3 & rdkit to <2025.3.3 by @njzjz in #837
• docs: fix compatibility with jupyterlite-xeus v4 by @njzjz in #838

New Contributors

• @aboys-cb made their first contribution in #852
• @caic99 made their first contribution in #855

Full Changelog: v0.2.24...v0.2.25