Releases: spglib/spglib
Releases · spglib/spglib
Spglib v2.6.0
What's Changed
Other changes
- Fix
DictInterface
deprecation warning missing f-string by @janosh in #511 - chore: Fix pre-commit links by @LecrisUT in #518
- feat: Package for epel 9 by @LecrisUT in #394
- fix: Move the inlined
debug
definitions to header by @LecrisUT in #519 - Take absolute value for calculating nubmer of lattice points by @lan496 in #517
- chore: Bump cmake 3.25 by @LecrisUT in #458
- Fix references to outdated
master
branch by @LecrisUT in #524 - fix: Remove usage of
test.pypi.org
by @LecrisUT in #523 - Expose
spg_get_symmetry_from_database
in the Fortran interface by @pcazade in #530 - chore: unblock CI by @LecrisUT in #535
- Update references to spglib paper by @atztogo in #534
- Set stacklevel of DeprecationWarning as 2 by @ktns in #538
- ci: Update readthedocs.yaml by @LecrisUT in #546
- ci: Use codecov directly by @LecrisUT in #545
- Remove ambiguous primal axis symbols by @lan496 in #543
- ci: Add linux arm builder for
cibuildwheel
by @LecrisUT in #547 - chore(deps): update ci and devdependencies by @renovate in #522
- feat(python): Add type-checking derecated by @LecrisUT in #499
- doc: Use autodoc by @LecrisUT in #466
- Fix a few issues of Fedora packaing by @LecrisUT in #527
- fix: Python installation by @LecrisUT in #520
- fix: strict-prototypes by @e-kwsm in #551
- fix: Make project PEP639 compatible by @LecrisUT in #554
- ci: Packit CI maintenance by @LecrisUT in #558
- refactor: Improved python test fixtures by @LecrisUT in #556
- chore(deps): update ci and devdependencies by @renovate in #549
- fix: Add missing
license-files
by @LecrisUT in #561 - cmake: Simplify
install
instruction a bit by @LecrisUT in #555 - ci: Remove pytest from CMake tests by @LecrisUT in #557
New Contributors
- @janosh made their first contribution in #511
- @pcazade made their first contribution in #530
- @ktns made their first contribution in #538
- @renovate made their first contribution in #522
Full Changelog: v2.5.0...v2.6.0
Spglib v2.5.0
What's Changed
🐞 Bug fixes
Other changes
- Fix doc API of SpglibSpacegroupType by @Liozou in #477
- ci: fix wheel build by @henryiii in #471
- Fix potential SEGV in iterative_search_hall_number by @lan496 in #484
- Check if primitive symmetry search is passed by @lan496 in #479
- fix: rpmlint issues by @LecrisUT in #487
- Add
get_magnetic_spacegroup_type_from_symmetry
and introduce dataclass output in python interface by @lan496 in #485 - Add
SpglibDataset
andSpglibMagneticDataset
and dataclass by @lan496 in #490 - ci: Maintenance by @LecrisUT in #495
- chore: Fix links by @LecrisUT in #497
- chore: Bump numpy support by @LecrisUT in #496
- Move type aliases outside TYPE_CHECKING and replace deprecated interface usage by @lan496 in #501
- badge: vcpkg status by @LecrisUT in #504
- Release v2.5.0 by @lan496 in #505
- feat: Add renovatebot by @LecrisUT in #506
- Update CI dependencies by @LecrisUT in #507
New Contributors
Full Changelog: v2.4.0...v2.5.0
Spglib v2.4.0
What's Changed
🎉 New Features
- feat: Refactor CMake project by @LecrisUT in #397
- feat: Switch to
importlib.resources
by @LecrisUT in #308 - feat: Mark C functions as deprecated by @LecrisUT in #435
🐞 Bug fixes
- fix: Python installation when running outside skbuild by @LecrisUT in #335
- feat: Explicitly mark exported API by @LecrisUT in #437
Other changes
- ci: Update codecov to v4 by @LecrisUT in #425
- ci: Build and inspect the sdist package by @LecrisUT in #402
- Raise TypeError for invalid cell by @lan496 in #420
- fix: windows export path by @LecrisUT in #447
- Update top page of web site and COPYING by @atztogo in #449
- fixup! Update top page of web site and COPYING (#449) by @LecrisUT in #452
- chore: CMake: tabs -> spaces by @LecrisUT in #448
- chore: Make measure_rigid_rotation static by @atztogo in #453
- style: Change a few styles by @LecrisUT in #438
- fix: Conventions by @LecrisUT in #436
- ci: Test CMake version by @LecrisUT in #431
- fix: Debug and warning messages by @LecrisUT in #457
- ci: Fix CI builders by @LecrisUT in #459
- Release v2.4.0 by @lan496 in #467
Full Changelog: v2.3.1...v2.4.0
Spglib v2.3.1
What's Changed
🐞 Bug fixes
- fix: Fortran api by @LecrisUT in #421
- fix: DynamicVersion by @LecrisUT in #423
- fix: Fixup #421 by @LecrisUT in #427
Other changes
- doc: Add homebrew and spack badges by @LecrisUT in #408
- ci: Bump cibuildhweel by @LecrisUT in #422
- fix: Windows installation path by @LecrisUT in #426
- Release v2.3.1 by @lan496 in #428
Full Changelog: v2.3.0...v2.3.1
Spglib v2.3.0
What's Changed
🎉 New Features
🐞 Bug fixes
- Fix comparison of translation parts in MSG type identification by @lan496 in #382
- fix(database): add missing unique axis choices by @site-g in #378
Other changes
- ci: Fix RTD by @LecrisUT in #375
- chore: Post release by @LecrisUT in #376
- Drop ASE Atoms-style input by @lan496 in #386
- fix #377 (symmetry): fix matrix pattern for layer groups by @site-g in #379
- Merge and migrate Python API documents into docstring by @lan496 in #387
- Fix quick for autodoc2 render plugin by @lan496 in #391
- Replace linter and formatter with ruff and mypy by @lan496 in #392
- Use downstream tmt tests by @LecrisUT in #356
- ci: Enable testing for Fedora 38 by @LecrisUT in #393
- feat: Reorganize Fortran interface by @LecrisUT in #396
- ci: Reorganize CI by @LecrisUT in #362
- fix: RTD build by @LecrisUT in #401
- Release v2.3.0 by @lan496 in #404
Full Changelog: v2.2.0...v2.3.0
Spglib v2.2.0
What's Changed
🛠 Breaking Changes
🎉 New Features
🐞 Bug fixes
📔 Documentation
Other changes
- Clarify definition of primitive_lattice for MSG by @lan496 in #332
- Add magnetic dataset support in Fortran by @atztogo in #333
- Add Fortran interface and Fortran interface tests by @atztogo in #337
- Add "Julia interface" to interface.md by @singularitti in #340
- Fix BNS number in API example by @lan496 in #343
- Tests for noncollinear case and spg_get_symmetry_with_site_tensors of fortran interface by @atztogo in #342
- Minor simplification of trim_cell by @atztogo in #347
- Check pointer to magnetic dataset before free by @lan496 in #349
- Fix example wrong results in definition.md by @singularitti in #355
- Fix typo for arithmetic crystal class 6/mmmP by @lan496 in #360
- Minor update of variable.md by @atztogo in #369
- Fix arithmetic crystal class for -6m2P and -62mP by @lan496 in #367
- fix: Julia packaging issues by @LecrisUT in #341
- Fix order of primitive basis for get_magnetic_symmetry by @lan496 in #371
- Release v2.2.0 by @lan496 in #372
New Contributors
- @singularitti made their first contribution in #340
Full Changelog: v2.1.0...v2.2.0
Spglib v2.1.0
What's Changed
🛠 Breaking Changes
🎉 New Features
- Add setup.cfg for python interface by @atztogo in #203
- Add layer group python interface by @mikaelkuisma1 in #201
- Improve cmake build by @LecrisUT in #210
- Move to
pyproject.toml
build by @LecrisUT in #218 - Add fortran tests and clean cmake by @LecrisUT in #226
- Add fortran interface test by @atztogo in #230
- Cmake refactoring by @LecrisUT in #233
- Readthedocs by @LecrisUT in #245
- Include an autoreleaser by @LecrisUT in #254
- Add rpm spec file by @LecrisUT in #266
- Change
SPGCONST
toconst
by @LecrisUT in #258 - Initial refactor for layer group implementation by @lan496 in #288
- tests: Refactor testing framework by @LecrisUT in #300
🐞 Bug fixes
- Fix a bug in layer groups. by @mikaelkuisma1 in #199
- fix(layergroup): fix unique axis of monocli system by @site-g in #209
- Validate type of MSG by @lan496 in #267
- Fix codecov package dependency by @LecrisUT in #270
- Ensure thread-safety by @LecrisUT in #284
- Various fixes by @LecrisUT in #315
📔 Documentation
- Update examples in C and Fortran by @atztogo in #242
- Update documentation link by @LecrisUT in #253
- Clean up and documentation fix by @LecrisUT in #246
Other changes
- Add benchmark for
get_symmetry_dataset
by @lan496 in #207 - Temporary fix for scikit-build on macs by @LecrisUT in #214
- Fix pre-commit by @LecrisUT in #215
- Sync
pyproject.toml
build in rc branch to develop by @lan496 in #219 - Rename periodic_niggli_reduce to niggli_reduce_periodic by @atztogo in #223
- Quick fix: Fix fortran cmake target by @LecrisUT in #227
- Minor fix of pyproject.toml by @atztogo in #229
- Add more fortran wrapper tests by @atztogo in #232
- Improvre pre-commit and github action by @LecrisUT in #241
- Use tag format for PyPi action by @LecrisUT in #250
- Clarify non-collinear magmoms in Python interface by @lan496 in #265
- Refactor python optional dependencies by @LecrisUT in #268
- Fix #191 again by @LecrisUT in #260
- Python: fix packaging by @henryiii in #269
- [Temp] Disable intel toolchain by @LecrisUT in #274
- Fedora packaging maintainence by @LecrisUT in #272
- Change PyPI publishing to
Trusted publishing
by @LecrisUT in #275 - Fix message and remove redundant lines by @lan496 in #281
- Document behavior for type-II magnetic crystal structure by @lan496 in #283
- fix: Hotfix Fedora CI by @LecrisUT in #280
- ci: Use container with pre-installed toolchains by @LecrisUT in #285
- Various cmake cleanups by @LecrisUT in #279
- Revive compiler warnings by @lan496 in #278
- ci: Silence codecov until all coverage tests are uploaded by @LecrisUT in #294
- Silence C warning "arrays with different qualifiers" by @LecrisUT in #302
- ci: Add concurrency to GH actions by @LecrisUT in #306
- Refactor debug-warning rules by @LecrisUT in #293
- ci: Switch to native pip instead of conda by @LecrisUT in #307
- Set C standard to C11 by @LecrisUT in #304
- Add pytests to ctest by @LecrisUT in #309
- Add windows and macos CI by @LecrisUT in #286
- Refactor Github CI by @LecrisUT in #287
- Fix python 3.12 CI by @LecrisUT in #319
- Fix target branch for packit by @LecrisUT in #320
- Fix: build wheel workflow by @LecrisUT in #321
- Add citation info by @lan496 in #322
- Release v2.1.0 by @lan496 in #324
New Contributors
- @mikaelkuisma1 made their first contribution in #199
- @LecrisUT made their first contribution in #210
- @henryiii made their first contribution in #269
Full Changelog: v2.0.2...v2.1.0
Conda-forge package release
Release to mirror pypi release
Conda package release
This release is created to force update to the conda-forge build system.
No other changes are done. The updated conda packages provide libsymspg in addition to python modules
and are build directly from github releases.