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