Releases: pyiron/structuretoolkit
Releases · pyiron/structuretoolkit
structuretoolkit-0.0.38
What's Changed
- Bump pymatgen from 2025.6.14 to 2025.10.7 by @dependabot[bot] in #415
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #416
- Bump plotly from 6.3.1 to 6.4.0 by @dependabot[bot] in #417
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #418
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #419
- Bump plotly from 6.4.0 to 6.5.0 by @dependabot[bot] in #420
- Bump phonopy from 2.43.6 to 2.44.0 by @dependabot[bot] in #421
- Update numpy to 2.3.5 by @jan-janssen in #422
Full Changelog: structuretoolkit-0.0.37...structuretoolkit-0.0.38
structuretoolkit-0.0.37
What's Changed
- Update hatch-vsc to 0.5.0 by @jan-janssen in #411
- Bump phonopy from 2.43.2 to 2.43.6 by @dependabot[bot] in #412
- Always use zip(strict=True) by @jan-janssen in #414
- Rename sph_harm to sph_harm_y by @jan-janssen in #413
Full Changelog: structuretoolkit-0.0.36...structuretoolkit-0.0.37
structuretoolkit-0.0.36
What's Changed
- Update scikit-learn to 1.7.2 by @jan-janssen in #372
- Update pymatgen to 2025.6.14 by @jan-janssen in #396
- Update matplotlib to 3.10.6 by @jan-janssen in #397
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #398
- Test with Python 3.13 by @jan-janssen in #393
- Bump plotly from 6.3.0 to 6.3.1 by @dependabot[bot] in #399
- Bump nglview from 3.1.4 to 4.0 by @dependabot[bot] in #400
- Revert nglview to 3.1.4 by @jan-janssen in #402
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #401
- Bump nglview from 3.1.4 to 4.0 by @dependabot[bot] in #403
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #404
- Remove pyxtal wrapper by @pmrv in #405
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #408
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #409
- Update scipy to 1.16.3, numpy to 2.3.4 and matplotlib to 3.10.7 by @jan-janssen in #410
Full Changelog: structuretoolkit-0.0.35...structuretoolkit-0.0.36
structuretoolkit-0.0.35
What's Changed
- Bump plotly from 6.2.0 to 6.3.0 by @dependabot[bot] in #382
- Add get_number_species_atoms helper function by @niklassiemer in #383
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #384
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #385
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #386
- Bump phonopy from 2.43.1 to 2.43.2 by @dependabot[bot] in #387
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #388
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #389
- Bump pyxtal from 1.1.0 to 1.1.1 by @dependabot[bot] in #390
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #391
- Remove Numpy restriction by @jan-janssen in #392
- Update dscribe to 2.1.2 by @jan-janssen in #395
- Update scipy to 1.16.2 by @jan-janssen in #394
New Contributors
- @niklassiemer made their first contribution in #383
Full Changelog: structuretoolkit-0.0.34...structuretoolkit-0.0.35
structuretoolkit-0.0.34
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #380
- Bump ase from 3.25.0 to 3.26.0 by @dependabot[bot] in #381
Full Changelog: structuretoolkit-0.0.33...structuretoolkit-0.0.34
structuretoolkit-0.0.33
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #341
- Bump phonopy from 2.38.0 to 2.38.1 by @dependabot[bot] in #342
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #343
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #344
- Bump phonopy from 2.38.1 to 2.38.2 by @dependabot[bot] in #345
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #346
- Bump pyxtal from 1.0.7 to 1.0.8 by @dependabot[bot] in #347
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #348
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #349
- Bump plotly from 6.0.1 to 6.1.1 by @dependabot[bot] in #350
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #351
- Bump plotly from 6.1.1 to 6.1.2 by @dependabot[bot] in #352
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #353
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #354
- Bump phonopy from 2.38.2 to 2.39.0 by @dependabot[bot] in #355
- Bump phonopy from 2.39.0 to 2.40.0 by @dependabot[bot] in #356
- Bump pyxtal from 1.0.8 to 1.0.9 by @dependabot[bot] in #357
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #358
- Bump plotly from 6.1.2 to 6.2.0 by @dependabot[bot] in #360
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #361
- Bump phonopy from 2.40.0 to 2.41.0 by @dependabot[bot] in #359
- Update LAMMPS version by @jan-janssen in #362
- Update tests to support numpy 2.X by @jan-janssen in #363
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #364
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #365
- Bump pyxtal from 1.0.9 to 1.1.0 by @dependabot[bot] in #366
- Bump phonopy from 2.41.1 to 2.41.3 by @dependabot[bot] in #368
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #369
- Update pyscal to 3.3.0 by @jan-janssen in #371
- Update matplotlib to 3.10.3 by @jan-janssen in #373
- [bugfix] Divide the symmetrized tensor by the number of symmetries by @samwaseda in #374
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #375
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #376
- Bump phonopy from 2.41.3 to 2.43.1 by @dependabot[bot] in #377
- Define coverage in pyproject.toml by @jan-janssen in #378
- Switch from versioneer to hatchling by @jan-janssen in #379
Full Changelog: structuretoolkit-0.0.32...structuretoolkit-0.0.33
structuretoolkit-0.0.32
What's Changed
- Bump pymatgen from 2025.1.24 to 2025.2.18 by @dependabot in #325
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #326
- Bump matplotlib from 3.10.0 to 3.10.1 by @dependabot in #328
- Bump phonopy from 2.37.0 to 2.37.1 by @dependabot in #327
- Bump phonopy from 2.37.1 to 2.38.0 by @dependabot in #329
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #330
- Bump spglib from 2.5.0 to 2.6.0 by @dependabot in #331
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #332
- Bump pymatgen from 2025.2.18 to 2025.3.10 by @dependabot in #333
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #336
- Bump plotly from 6.0.0 to 6.0.1 by @dependabot in #335
- Update pyxtal by @jan-janssen in #337
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #338
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #339
- Update ase to 3.25.0 by @jan-janssen in #340
Full Changelog: structuretoolkit-0.0.31...structuretoolkit-0.0.32
structuretoolkit-0.0.31
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #307
- Bump phonopy from 2.34.0 to 2.34.1 by @dependabot in #308
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #310
- Bump phonopy from 2.34.1 to 2.35.0 by @dependabot in #311
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #312
- Bump plotly from 5.24.1 to 6.0.0 by @dependabot in #313
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #314
- extend ruff linter by @jan-janssen in #315
- Bump phonopy from 2.35.0 to 2.36.0 by @dependabot in #316
- Bump phonopy from 2.36.0 to 2.37.0 by @dependabot in #317
- Update continuous integration environment by @jan-janssen in #318
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #319
- Switch to codecov by @jan-janssen in #320
- fix pip check for optional dependencies by @jan-janssen in #321
- Bump pymatgen from 2024.11.13 to 2025.1.24 by @dependabot in #323
- Bump scipy from 1.15.1 to 1.15.2 by @dependabot in #324
Full Changelog: structuretoolkit-0.0.30...structuretoolkit-0.0.31
structuretoolkit-0.0.30
What's Changed
- Bump scikit-learn from 1.6.0 to 1.6.1 by @dependabot in #305
- Update scipy to 1.15.1 by @jan-janssen in #306
Full Changelog: structuretoolkit-0.0.29...structuretoolkit-0.0.30
structuretoolkit-0.0.29
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #245
- Remove conda default channel by @jan-janssen in #246
- Use dataclass interface to spglib symmetry by @pmrv in #248
- Bump plotly from 5.23.0 to 5.24.0 by @dependabot in #249
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #250
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #251
- Bump pyxtal from 1.0.2 to 1.0.3 by @dependabot in #252
- Bump scikit-learn from 1.5.1 to 1.5.2 by @dependabot in #253
- Bump pymatgen from 2024.8.9 to 2024.9.10 by @dependabot in #254
- Bump plotly from 5.24.0 to 5.24.1 by @dependabot in #256
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #257
- Bump pymatgen from 2024.9.10 to 2024.9.17 by @dependabot in #258
- Bump pymatgen from 2024.9.17 to 2024.9.17.1 by @dependabot in #259
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #260
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #261
- Bump pyxtal from 1.0.3 to 1.0.4 by @dependabot in #262
- Bump pymatgen from 2024.9.17.1 to 2024.10.3 by @dependabot in #263
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #264
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #265
- Bump pymatgen from 2024.10.3 to 2024.10.22 by @dependabot in #267
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #270
- Bump pymatgen from 2024.10.22 to 2024.10.27 by @dependabot in #269
- Bump pymatgen from 2024.10.27 to 2024.10.29 by @dependabot in #271
- Bump pyxtal from 1.0.4 to 1.0.5 by @dependabot in #272
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #273
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #275
- Bump pymatgen from 2024.10.29 to 2024.11.13 by @dependabot in #277
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #278
- Bump nglview from 3.1.2 to 3.1.4 by @dependabot in #280
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #281
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #285
- Bump matplotlib from 3.9.2 to 3.9.3 by @dependabot in #284
- Bump scikit-learn from 1.5.2 to 1.6.0 by @dependabot in #287
- Bump pyxtal from 1.0.5 to 1.0.6 by @dependabot in #288
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #289
- Add auto merge by @jan-janssen in #290
- Bump phonopy from 2.26.6 to 2.33.0 by @dependabot in #291
- Revert "Bump phonopy from 2.26.6 to 2.33.0" by @jan-janssen in #292
- Bump matplotlib from 3.9.3 to 3.9.4 by @dependabot in #294
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #296
- Bump matplotlib from 3.9.4 to 3.10.0 by @dependabot in #295
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #298
- Bump phonopy from 2.26.6 to 2.33.3 by @dependabot in #297
- Bump phonopy from 2.33.3 to 2.33.4 by @dependabot in #300
- Bump phonopy from 2.33.4 to 2.34.0 by @dependabot in #302
- Bump scipy from 1.14.1 to 1.15.0 by @dependabot in #303
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #304
- Bump ase from 3.23.0 to 3.24.0 by @dependabot in #301
Full Changelog: structuretoolkit-0.0.28...structuretoolkit-0.0.29