What's Changed
Today, we release dpdata v1.0.0. With our paper now published, this milestone signals that dpdata’s APIs and features are stable and mature, suitable for long-term production use.
Cite dpdata in your work:
- Jinzhe Zeng, Xingliang Peng, Yong-Bin Zhuang, Haidi Wang, Fengbo Yuan, Duo Zhang, Renxi Liu, Yingze Wang, Ping Tuo, Yuzhi Zhang, Yixiao Chen, Yifan Li, Cao Thang Nguyen, Jiameng Huang, Anyang Peng, Marián Rynik, Wei-Hong Xu, Zezhong Zhang, Xu-Yuan Zhou, Tao Chen, Jiahao Fan, Wanrun Jiang, Bowen Li, Denan Li, Haoxi Li, Wenshuo Liang, Ruihao Liao, Liping Liu, Chenxing Luo, Logan Ward, Kaiwei Wan, Junjie Wang, Pan Xiang, Chengqian Zhang, Jinchao Zhang, Rui Zhou, Jia-Xin Zhu, Linfeng Zhang, Han Wang, dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets, J. Chem. Inf. Model., 2025, DOI: 10.1021/acs.jcim.5c01767.
New features
- feat: scf convergence check in vasp .xml format. by @wanghan-iapcm in #862
- feat: support virial in qe/traj by @wanghan-iapcm in #859
- feat: add support for multiple LAMMPS atom styles with automatic detection by @Copilot in #867
- feat(lammps): implement to_system method for LAMMPSDumpFormat by @Copilot in #882
- feat(quip/gap/xyz): implement to_labeled_system and to_multi_systems methods with file handler support by @Copilot in #888
- feat(xyz): add extended XYZ format alias by @Copilot in #881
- Latest support for abacus scf output by @kluophysics in #875
- Add gaussian/fchk format support by @Romarin87 in #896
Documentation
Bugfixes
- fix: raise runtime error when the vasp long ions per type bug is triggered by @wanghan-iapcm in #861
- fix(qe): use ndmin=2 in np.loadtxt to handle single-line .evp files by @Copilot in #900
CI/CD
- CI(benchmark): run benchmark for wall time by @njzjz in #858
- chore(deps): bump actions/checkout from 4 to 5 by @dependabot[bot] in #865
- docs: add comprehensive GitHub Copilot instructions with uv and semantic commit guidelines by @Copilot in #873
- chore(deps): bump actions/setup-python from 5 to 6 by @dependabot[bot] in #892
- docs: move .github/copilot-instructions.md to AGENTS.md by @Copilot in #898
- chore(deps): bump CodSpeedHQ/action from 3 to 4 by @dependabot[bot] in #893
- chore(deps): bump astral-sh/setup-uv from 6 to 7 by @dependabot[bot] in #906
New Contributors
- @Copilot made their first contribution in #867
- @kluophysics made their first contribution in #875
- @Romarin87 made their first contribution in #896
Full Changelog: v0.2.25...v1.0.0
Contributors
njzjz, kluophysics, and 3 other contributors