Dpdata

What's Changed

Bugfixes
* abacus/stru: return spins only when atomic magnetic moment is specified by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/800
* update coords after shift_orig_zero by zrzrv5 in https://github.com/deepmodeling/dpdata/pull/803

New Contributors
* zrzrv5 made their first contribution in https://github.com/deepmodeling/dpdata/pull/803

**Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.23...v0.2.24

What's Changed
* Refactor the reading and writing of abacus/stru format by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/793


**Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.22...v0.2.23

What's Changed

Breaking changes
* breaking: drop python 3.7 by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/783
* breaking: change internal prec of quip/gap/xyz to float64 by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/777

New features
* Feat: set force label optional by anyangml in https://github.com/deepmodeling/dpdata/pull/772
* add spin for lammps by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/738
* abacus: add checks on pp and orb in construction of STRU by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/737
* Add support for converting move flags between Abacus and VASP by Angel-Jia in https://github.com/deepmodeling/dpdata/pull/744
* support spin for deepmd format by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/750
* add spin for abacus/stru by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/751

Enhancements
* Adjust pp_file as an unnessary parameter in save to abacus/stru by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/752

Bugfixes
* fix: change `project.entry-points.console_scripts` to `project.scripts` in `pyproject.toml` by njzjz in https://github.com/deepmodeling/dpdata/pull/743
* abacus: fix bug in reading nspin2 results by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/758
* Fix: ignore UP031 by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/762
* Fix: pyright error: Type "floating[Any]" is not assignable to return type "ndarray[Unknown, Unknown]" by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/765
* fix: pin scipy constants to version 2018 by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/775
* fix: add optional force check by anyangml in https://github.com/deepmodeling/dpdata/pull/780
* fix: 781 pymatgen structure bug by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/782

Documentation
* fix(rtd): pin python to `<3.13` and mamba to `<2` by njzjz in https://github.com/deepmodeling/dpdata/pull/735
* docs: replace sphinx-rtd-theme with sphinx-book-theme by njzjz-bot in https://github.com/deepmodeling/dpdata/pull/745
* fix: doc dpgen->dpdata by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/776
* docs: bump minimal dpdata version to 3.8 in README by njzjz in https://github.com/deepmodeling/dpdata/pull/785

CI/CD
* ci: test against numpy v2 by njzjz in https://github.com/deepmodeling/dpdata/pull/695
* chore(ci): use astral-sh/setup-uv action by njzjz-bot in https://github.com/deepmodeling/dpdata/pull/734
* chore(deps): bump codecov/codecov-action from 4 to 5 by dependabot in https://github.com/deepmodeling/dpdata/pull/755
* chore(deps): bump astral-sh/setup-uv from 3 to 4 by dependabot in https://github.com/deepmodeling/dpdata/pull/760
* chore(deps): bump astral-sh/setup-uv from 4 to 5 by dependabot in https://github.com/deepmodeling/dpdata/pull/767

New Contributors
* anyangml made their first contribution in https://github.com/deepmodeling/dpdata/pull/772

**Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.21...v0.2.22

What's Changed

New features

* Feat: Support specifying proportion of atoms to be perturbed in System by Chengqian-Zhang in https://github.com/deepmodeling/dpdata/pull/716
* feat: support data type dumped to a different name by njzjz in https://github.com/deepmodeling/dpdata/pull/727
* feat: support spin for ABACUS by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/718

Documentation

* docs: fix directives by njzjz in https://github.com/deepmodeling/dpdata/pull/715

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 https://github.com/deepmodeling/dpdata/pull/717
* fix: qe input blocks not seperated by empty lines by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/724
* Fix: qe/pw/scf unit conversion is not consistent with dpdata by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/725

New Contributors
* Chengqian-Zhang made their first contribution in https://github.com/deepmodeling/dpdata/pull/716

**Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.20...v0.2.21

What's Changed

New features
* feat: customized dtypes for unlabeled deepmd by njzjz in https://github.com/deepmodeling/dpdata/pull/702 and https://github.com/deepmodeling/dpdata/pull/710
* feat: file object passed to open by njzjz in https://github.com/deepmodeling/dpdata/pull/709

Bugfixes
* fix: use deepcopy when dumping mixed types by iProzd in https://github.com/deepmodeling/dpdata/pull/671
* abacus: fix bug in collecting force by pxlxingliang in https://github.com/deepmodeling/dpdata/pull/669
* fix: remove ref-names from .git_archival.txt by njzjz-bot in https://github.com/deepmodeling/dpdata/pull/679
* fix: reuse regular methods for deepmd/mixed by njzjz in https://github.com/deepmodeling/dpdata/pull/704
* fix: only apply comp_prec for floating dtypes by njzjz in https://github.com/deepmodeling/dpdata/pull/711

Documentation
* docs: pin sphinx-argparse to < 0.5.0 by njzjz-bot in https://github.com/deepmodeling/dpdata/pull/683
* docs: migrate from m2r2 to myst-parser by njzjz in https://github.com/deepmodeling/dpdata/pull/701
* docs: reformat README and documentation by njzjz in https://github.com/deepmodeling/dpdata/pull/707

Tests/CI/CD

* test: support comparison between two multi systems by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/705
* test: mixed data format: test if the index_map (when type_map is provided) works by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/706
* Bump CodSpeedHQ/action from 2 to 3 by dependabot in https://github.com/deepmodeling/dpdata/pull/691

**Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.19...v0.2.20

What's Changed

New features

* PyMatgenStructureFormat with from_system method by MoseyQAQ in https://github.com/deepmodeling/dpdata/pull/626
* feat(build): Add Git archives version files by njzjz-bot in https://github.com/deepmodeling/dpdata/pull/635
* support `python -m dpdata` by njzjz in https://github.com/deepmodeling/dpdata/pull/649

Enhancements

* pref: lazy import modules by njzjz in https://github.com/deepmodeling/dpdata/pull/658
* chore: improve type annotations by njzjz in https://github.com/deepmodeling/dpdata/pull/659
* improve ASE traj by thangckt in https://github.com/deepmodeling/dpdata/pull/633


Documentation

* Add function description: apply_type_map by dulinhan in https://github.com/deepmodeling/dpdata/pull/646
* docs: fix documentation build by njzjz in https://github.com/deepmodeling/dpdata/pull/655


Bugfix

* fix: fix invalid escape sequence by njzjz in https://github.com/deepmodeling/dpdata/pull/647
* fix: complete periodic table by iProzd in https://github.com/deepmodeling/dpdata/pull/656
* fix: the replicate will fail if the atom types of system is not sorted by wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/667

CI/CD

* Bump actions/checkout from 2 to 4 by dependabot in https://github.com/deepmodeling/dpdata/pull/631
* Bump actions/setup-python from 2 to 5 by dependabot in https://github.com/deepmodeling/dpdata/pull/630
* CI: setup uv by njzjz in https://github.com/deepmodeling/dpdata/pull/639
* benchmark performance of import by njzjz in https://github.com/deepmodeling/dpdata/pull/653
* style: enforce LF line ending by njzjz in https://github.com/deepmodeling/dpdata/pull/661

New Contributors
* dependabot made their first contribution in https://github.com/deepmodeling/dpdata/pull/631
* MoseyQAQ made their first contribution in https://github.com/deepmodeling/dpdata/pull/626
* dulinhan made their first contribution in https://github.com/deepmodeling/dpdata/pull/646

**Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.18...v0.2.19