## What's Changed ### ✨ Features * feat: index systems in MultiSystems by short names by @njzjz in https://github.com/deepmodeling/dpdata/pull/929 * Feat: the LMDB file format by @wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/928 * feat: support natom padding in deepmd/npy/mixed format by @wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/932 * feat: add agent skill for dpdata CLI usage by @njzjz-bot in https://github.com/deepmodeling/dpdata/pull/938 ### 🐛 Bug Fixes * fix(cp2k): extract scalar from numpy array for math.isclose() comparison by @Copilot in https://github.com/deepmodeling/dpdata/pull/924 ### 🔧 Maintenance & Chores * marge master to devel (v1.0.0) by @njzjz in https://github.com/deepmodeling/dpdata/pull/910 * Revert "CI: pin numpy to <2.3 & rdkit to <2025.3.3" by @njzjz in https://github.com/deepmodeling/dpdata/pull/921 * chore: update branch references from devel to master by @njzjz-bot in https://github.com/deepmodeling/dpdata/pull/937 * chore(pre-commit): use mdformat to format Markdown by @njzjz-bot in https://github.com/deepmodeling/dpdata/pull/941 ### 🤖 CI/CD & Dependencies * ci: use OIDC for codecov-action by @njzjz-bot in https://github.com/deepmodeling/dpdata/pull/926 * chore(deps): bump actions/checkout from 5 to 6 by @dependabot[bot] in https://github.com/deepmodeling/dpdata/pull/916 * chore(deps): bump jakebailey/pyright-action from 2 to 3 by @dependabot[bot] in https://github.com/deepmodeling/dpdata/pull/936 * [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in: * https://github.com/deepmodeling/dpdata/pull/911 * https://github.com/deepmodeling/dpdata/pull/913 * https://github.com/deepmodeling/dpdata/pull/914 * https://github.com/deepmodeling/dpdata/pull/915 * https://github.com/deepmodeling/dpdata/pull/917 * https://github.com/deepmodeling/dpdata/pull/918 * https://github.com/deepmodeling/dpdata/pull/919 * https://github.com/deepmodeling/dpdata/pull/920 * https://github.com/deepmodeling/dpdata/pull/923 * https://github.com/deepmodeling/dpdata/pull/925 * https://github.com/deepmodeling/dpdata/pull/927 * https://github.com/deepmodeling/dpdata/pull/930 * https://github.com/deepmodeling/dpdata/pull/935 * https://github.com/deepmodeling/dpdata/pull/939 **Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v1.0.0...v1.0.1

## 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

## What's Changed ### New features * add psi4/inp format by @njzjz in https://github.com/deepmodeling/dpdata/pull/564 * QE: Support output files without stress by @Yi-FanLi in https://github.com/deepmodeling/dpdata/pull/572 * Add new format for OpenMX by @shigeandtomo in https://github.com/deepmodeling/dpdata/pull/585 https://github.com/deepmodeling/dpdata/pull/619 * Orca support by @hl2500 in https://github.com/deepmodeling/dpdata/pull/597 * add ASE's traj support by @thangckt in https://github.com/deepmodeling/dpdata/pull/614 * add support for n2p2 data format by @Yi-FanLi in https://github.com/deepmodeling/dpdata/pull/627 ### Enhancement * exclude docs and tests from sdist by @njzjz in https://github.com/deepmodeling/dpdata/pull/570 * add error message when Gaussian input orientation is missing by @njzjz in https://github.com/deepmodeling/dpdata/pull/568 * print detailed information on outcar reading failure by @wanghan-iapcm in https://github.com/deepmodeling/dpdata/pull/596 * Update the Plugin class docstring by @robinzyb in https://github.com/deepmodeling/dpdata/pull/601 * raise error instead of sys.exit by @njzjz in https://github.com/deepmodeling/dpdata/pull/569 ### Bugfix * fix psi4 length conversion by @njzjz in https://github.com/deepmodeling/dpdata/pull/571 * fix vasp/xml errors when no virial is printed by @njzjz in https://github.com/deepmodeling/dpdata/pull/574 * fix duplicated elements in vasp/xml by @njzjz in https://github.com/deepmodeling/dpdata/pull/575 * fix a bug when reading the key block of STRU by @pxlxingliang in https://github.com/deepmodeling/dpdata/pull/591 * Fix bug when reading file in "pwmat/movement" format by @lhycms in https://github.com/deepmodeling/dpdata/pull/599 * Make improvements to the format for OpenMX by @shigeandtomo in https://github.com/deepmodeling/dpdata/pull/619 * fix virial in HybridDriver by @njzjz in https://github.com/deepmodeling/dpdata/pull/604 ### CI/CD * move to ruff formatter by @njzjz in https://github.com/deepmodeling/dpdata/pull/565 * CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in https://github.com/deepmodeling/dpdata/pull/620 * CI: Setup Dependabot for GitHub Actions by @njzjz-bot in https://github.com/deepmodeling/dpdata/pull/621 * test with the latest Python version (3.12) by @njzjz in https://github.com/deepmodeling/dpdata/pull/618 ## New Contributors * @Yi-FanLi made their first contribution in https://github.com/deepmodeling/dpdata/pull/572 * @shigeandtomo made their first contribution in https://github.com/deepmodeling/dpdata/pull/585 * @lhycms made their first contribution in https://github.com/deepmodeling/dpdata/pull/599 * @hl2500 made their first contribution in https://github.com/deepmodeling/dpdata/pull/597 * @thangckt made their first contribution in https://github.com/deepmodeling/dpdata/pull/614 * @njzjz-bot made their first contribution in https://github.com/deepmodeling/dpdata/pull/620 **Full Changelog**: https://github.com/deepmodeling/dpdata/compare/v0.2.17...v0.2.18

## New feature * abacus: update the read of stress and force for ABACUS v3.4.1 by @pxlxingliang in https://github.com/deepmodeling/dpdata/pull/560 ## Enhancement * support assigning 'type_map' for mixed_type by @iProzd in https://github.com/deepmodeling/dpdata/pull/540 * replace the old data type with the same name and throw warning by @njzjz in https://github.com/deepmodeling/dpdata/pull/541 * limit the filename length dumped by MultiSystems by @njzjz in https://github.com/deepmodeling/dpdata/pull/554 * fix SciPy DeprecationWarning by @njzjz in https://github.com/deepmodeling/dpdata/pull/551 ## Bugfix * fix(abacus): fix bug to read the data when relax job not set cal_stress by @pxlxingliang in https://github.com/deepmodeling/dpdata/pull/549 ## Documentation * Update README.md for recommendation of using cp2kdata by @robinzyb in https://github.com/deepmodeling/dpdata/pull/537 * docs: try dpdata online by @njzjz in https://github.com/deepmodeling/dpdata/pull/552 * update issue templates by @njzjz in https://github.com/deepmodeling/dpdata/pull/557 **Full Changelog**: https://github.com/deepmodeling/dpdata/compare/0.2.16...v0.2.17