v0.2.21

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

• docs: fix directives by @njzjz in #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 #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

v0.2.20

What's Changed

New features

• feat: customized dtypes for unlabeled deepmd by @njzjz in #702 and #710
• feat: file object passed to open by @njzjz in #709

Bugfixes

• fix: use deepcopy when dumping mixed types by @iProzd in #671
• abacus: fix bug in collecting force by @pxlxingliang in #669
• fix: remove ref-names from .git_archival.txt by @njzjz-bot in #679
• fix: reuse regular methods for deepmd/mixed by @njzjz in #704
• fix: only apply comp_prec for floating dtypes by @njzjz in #711

Documentation

• docs: pin sphinx-argparse to < 0.5.0 by @njzjz-bot in #683
• docs: migrate from m2r2 to myst-parser by @njzjz in #701
• docs: reformat README and documentation by @njzjz in #707

Tests/CI/CD

• test: support comparison between two multi systems by @wanghan-iapcm in #705
• test: mixed data format: test if the index_map (when type_map is provided) works by @wanghan-iapcm in #706
• Bump CodSpeedHQ/action from 2 to 3 by @dependabot in #691

Full Changelog: v0.2.19...v0.2.20

v0.2.19

What's Changed

New features

• PyMatgenStructureFormat with from_system method by @MoseyQAQ in #626
• feat(build): Add Git archives version files by @njzjz-bot in #635
• support python -m dpdata by @njzjz in #649

Enhancements

• pref: lazy import modules by @njzjz in #658
• chore: improve type annotations by @njzjz in #659
• improve ASE traj by @thangckt in #633

Documentation

• Add function description: apply_type_map by @dulinhan in #646
• docs: fix documentation build by @njzjz in #655

Bugfix

• fix: fix invalid escape sequence by @njzjz in #647
• fix: complete periodic table by @iProzd in #656
• fix: the replicate will fail if the atom types of system is not sorted by @wanghan-iapcm in #667

CI/CD

• Bump actions/checkout from 2 to 4 by @dependabot in #631
• Bump actions/setup-python from 2 to 5 by @dependabot in #630
• CI: setup uv by @njzjz in #639
• benchmark performance of import by @njzjz in #653
• style: enforce LF line ending by @njzjz in #661

New Contributors

• @dependabot made their first contribution in #631
• @MoseyQAQ made their first contribution in #626
• @dulinhan made their first contribution in #646

Full Changelog: v0.2.18...v0.2.19

v0.2.18

What's Changed

New features

• add psi4/inp format by @njzjz in #564
• QE: Support output files without stress by @Yi-FanLi in #572
• Add new format for OpenMX by @shigeandtomo in #585 #619
• Orca support by @hl2500 in #597
• add ASE's traj support by @thangckt in #614
• add support for n2p2 data format by @Yi-FanLi in #627

Enhancement

• exclude docs and tests from sdist by @njzjz in #570
• add error message when Gaussian input orientation is missing by @njzjz in #568
• print detailed information on outcar reading failure by @wanghan-iapcm in #596
• Update the Plugin class docstring by @robinzyb in #601
• raise error instead of sys.exit by @njzjz in #569

Bugfix

• fix psi4 length conversion by @njzjz in #571
• fix vasp/xml errors when no virial is printed by @njzjz in #574
• fix duplicated elements in vasp/xml by @njzjz in #575
• fix a bug when reading the key block of STRU by @pxlxingliang in #591
• Fix bug when reading file in "pwmat/movement" format by @lhycms in #599
• Make improvements to the format for OpenMX by @shigeandtomo in #619
• fix virial in HybridDriver by @njzjz in #604

CI/CD

• move to ruff formatter by @njzjz in #565
• CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in #620
• CI: Setup Dependabot for GitHub Actions by @njzjz-bot in #621
• test with the latest Python version (3.12) by @njzjz in #618

New Contributors

• @Yi-FanLi made their first contribution in #572
• @shigeandtomo made their first contribution in #585
• @lhycms made their first contribution in #599
• @hl2500 made their first contribution in #597
• @thangckt made their first contribution in #614
• @njzjz-bot made their first contribution in #620

Full Changelog: v0.2.17...v0.2.18

v0.2.17

New feature

• abacus: update the read of stress and force for ABACUS v3.4.1 by @pxlxingliang in #560

Enhancement

• support assigning 'type_map' for mixed_type by @iProzd in #540
• replace the old data type with the same name and throw warning by @njzjz in #541
• limit the filename length dumped by MultiSystems by @njzjz in #554
• fix SciPy DeprecationWarning by @njzjz in #551

Bugfix

• fix(abacus): fix bug to read the data when relax job not set cal_stress by @pxlxingliang in #549

Documentation

• Update README.md for recommendation of using cp2kdata by @robinzyb in #537
• docs: try dpdata online by @njzjz in #552
• update issue templates by @njzjz in #557

Full Changelog: 0.2.16...v0.2.17

v0.2.16

New Features

• Support cp2k v9.1 ~ 2023 for cp2k/output format by @ChiahsinChu in #466, @link89 in #533
• Customized data types
  • allow custom data types for deepmd format by @njzjz in #476, #481
  • add a public method to register new DataType in a plugin by @njzjz in #505
  • support -1 shape in DataType by @njzjz in #510
  • add a public API to register data types dynamically by @njzjz in #532
• new format DFTB+ by @ruio248 in #511

Bugfixes

• deepmd/hdf5: handle empty systems and files by @njzjz in #469
• keep atom types when using DP models by @njzjz in #471
• fix set_size in to_deepmd_npy_mixed func by @iProzd in #477
• fix: writing abacus stru. by @starinthesky72 in #478
• Use stable sorting algorithms by @njzjz in #487
• avoid modifying appended system by @njzjz in #483
• Fix: bug in reading abacus md files by @YuLiu98 in #496
• Fix issue #517 by @wanghan-iapcm in #520

Documentation

• docs: add badges to README by @njzjz in #490
• docs: add format docs by @njzjz in #516
• add extra lines for code blocks in docstring by @njzjz in #523
• Update system.py by @ZhouXY-PKU in #524

CI/CD

• fix RTD builds by @njzjz in #468
• pin pymatgen to 2023.7.11 by @njzjz in #501
• Revert "pin pymatgen to 2023.7.11" by @njzjz in #504
• Delete requirements.txt by @njzjz in #527

Contribution from bots is ignored.

New Contributors

• @ChiahsinChu made their first contribution in #466
• @starinthesky72 made their first contribution in #478
• @YuLiu98 made their first contribution in #496
• @ruio248 made their first contribution in #511
• @ZhouXY-PKU made their first contribution in #524
• @link89 made their first contribution in #533

Full Changelog: 0.2.15...0.2.16

v0.2.15

New features

• add a method to remove outlier frames by @njzjz in #429
• Update for qe v7.2 by @pee8379 in #444
• Add from gaussian gjf method by @njzjz in #452
• add psi4/out format by @njzjz in #457
• add train_test_split method by @njzjz in #459

Enhancement

• avoid decreasing precision for ASE atoms by @njzjz in #437
• change internel cp2k parser float precision by @robinzyb in #446
• format codes with ruff by @njzjz in #448
• docs: add docs for Format by @njzjz in #451

Bug fixings

• fix(abacus): fix bug in read LATTICE_CONSTANT in md by @pxlxingliang in #450

Other changes

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #430
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #445
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #453
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #463

New Contributors

• @pre-commit-ci made their first contribution in #430
• @pee8379 made their first contribution in #444

Full Changelog: 0.2.14...0.2.15

v0.2.14

New features

• gaussian: support PBC by @njzjz in #397
• Add support for 'deepmd/npy/mixed' format with dpdata.MultiSystems by @iProzd in #422 #425

Enhancements

• Refactor(abacus): return None but not raise error when energy can not be found in scf by @pxlxingliang in #402
• refactor(abacus): get energy by keyword "final etot is" in abacus/scf by @pxlxingliang in #417
• docs: update installation commands by @njzjz in #403
• accept np.ndarray as index by @njzjz in #407
• docs: add the list of drivers and minimizers by @njzjz in #415
• add .git-blame-ignore-revs to hide formatting changes in git blame by @njzjz in #419
• follow the numpydoc style guide by @njzjz in #420

Code fomatting

• lint and automatic lint by @njzjz in #413
• format Python codes in docs by @njzjz in #414
• add isort to sort imports by @njzjz in #418

Bug fixings

• fix pass action by @njzjz in #400
• fix a bug in #397 by @njzjz in #401
• Fix(abacus): add judgment on the existence of INPUT/running_scf.log/STRU files in abacus/scf by @pxlxingliang in #405
• Fix(abacus/relax): refactor the read of results from log file by @pxlxingliang in #409
• fix a doc typo in plugins/gaussian.py by @njzjz in #410
• Correct the headers in README.md by @iProzd in #424
• pin parmed version for py37 by @njzjz in #416

New Contributors

• @iProzd made their first contribution in #422

Full Changelog: 0.2.13...0.2.14

v0.2.13

What's Changed

• Update README.md: add 'abacus/stru' format key by @LiangWenshuo1118 in #392
• Fix: remove the reading of ntype in the parsing of abacus structure by @pxlxingliang in #394

New Contributors

• @LiangWenshuo1118 made their first contribution in #392

Full Changelog: 0.2.12...0.2.13

v0.2.12

Important bug fixing

• sort by atom idx for dump (the type of atoms are aligned against the first frame) by @njzjz in #388

Enhancement

• docs: update information about Python requirements by @njzjz in #386

Full Changelog: 0.2.11...0.2.12