structuretoolkit-0.0.42

What's Changed

Features

• Add mp-api interface by @jan-janssen in #91

Version bumps

• update scipy to 1.17.1 by @jan-janssen in #472
• Bump phonopy from 3.2.1 to 3.3.0 by @dependabot[bot] in #473
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #475
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #478
• Bump phonopy from 3.3.0 to 3.5.0 by @dependabot[bot] in #482
• Bump mp-api from 0.37.2 to 0.45.15 by @dependabot[bot] in #486
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #487

Full Changelog: structuretoolkit-0.0.41...structuretoolkit-0.0.42

structuretoolkit-0.0.41

What's Changed

• Bump phonopy from 2.47.1 to 2.48.0 by @dependabot[bot] in #453
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #454
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #455
• Bump phonopy from 2.48.0 to 3.0.0 by @dependabot[bot] in #458
• Bump plotly from 6.5.2 to 6.6.0 by @dependabot[bot] in #457
• Bump phonopy from 3.0.0 to 3.0.1 by @dependabot[bot] in #460
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #461
• Bump pyscal3 from 3.3.1 to 3.3.2 by @dependabot[bot] in #456
• Bump phonopy from 3.0.1 to 3.1.0 by @dependabot[bot] in #462
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #463
• Update hatchling to 1.29/0 by @jan-janssen in #464
• Add uv check by @jan-janssen in #465
• Bump ase from 3.27.0 to 3.28.0 by @dependabot[bot] in #467
• Bump phonopy from 3.1.0 to 3.2.0 by @dependabot[bot] in #466
• Bump phonopy from 3.2.0 to 3.2.1 by @dependabot[bot] in #468
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #469
• Test latest sqsgenerator version by @jan-janssen in #470
• Update numpy to 2.4.0 by @jan-janssen in #438

Full Changelog: structuretoolkit-0.0.40...structuretoolkit-0.0.41

structuretoolkit-0.0.40

What's Changed

• Update hatchling to 1.28.0 by @jan-janssen in #441
• Update phonopy to 2.47.1 by @jan-janssen in #442
• Bump scikit-learn from 1.7.2 to 1.8.0 by @dependabot[bot] in #443
• Follow Python standard packaging guidelines by @jan-janssen in #445
• Bump plotly from 6.5.0 to 6.5.1 by @dependabot[bot] in #446
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #447
• Bump plotly from 6.5.1 to 6.5.2 by @dependabot[bot] in #448
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #450
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #451
• Update scipy to 1.17.0 by @jan-janssen in #449
• Bump nglview from 3.1.4 to 4.0 by @dependabot[bot] in #406
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #452

Full Changelog: structuretoolkit-0.0.39...structuretoolkit-0.0.40

structuretoolkit-0.0.39

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #423
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #424
• Revert "Bump hatchling from 1.27.0 to 1.28.0 (#424)" by @jan-janssen in #425
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #426
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #427
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #428
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #429
• Bump phonopy from 2.44.0 to 2.45.1 by @dependabot[bot] in #430
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #431
• Downgrade hatchling to 1.27.0 by @jan-janssen in #433
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #434
• Bump phonopy from 2.45.1 to 2.46.0 by @dependabot[bot] in #435
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #436
• Bump phonopy from 2.46.0 to 2.46.1 by @dependabot[bot] in #437
• Bump matplotlib from 3.10.7 to 3.10.8 by @dependabot[bot] in #432
• Bump ase from 3.26.0 to 3.27.0 by @dependabot[bot] in #440
• Bump spglib from 2.6.0 to 2.7.0 by @dependabot[bot] in #439

Full Changelog: structuretoolkit-0.0.38...structuretoolkit-0.0.39

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