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Recent Releases of structuretoolkit

structuretoolkit - structuretoolkit-0.0.34

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/380
  • Bump ase from 3.25.0 to 3.26.0 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/381

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.33...structuretoolkit-0.0.34

- Python
Published by jan-janssen 6 months ago

structuretoolkit - structuretoolkit-0.0.33

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/341
  • Bump phonopy from 2.38.0 to 2.38.1 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/342
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/343
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/344
  • Bump phonopy from 2.38.1 to 2.38.2 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/345
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/346
  • Bump pyxtal from 1.0.7 to 1.0.8 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/347
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/348
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/349
  • Bump plotly from 6.0.1 to 6.1.1 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/350
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/351
  • Bump plotly from 6.1.1 to 6.1.2 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/352
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/353
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/354
  • Bump phonopy from 2.38.2 to 2.39.0 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/355
  • Bump phonopy from 2.39.0 to 2.40.0 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/356
  • Bump pyxtal from 1.0.8 to 1.0.9 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/357
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/358
  • Bump plotly from 6.1.2 to 6.2.0 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/360
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/361
  • Bump phonopy from 2.40.0 to 2.41.0 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/359
  • Update LAMMPS version by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/362
  • Update tests to support numpy 2.X by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/363
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/364
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/365
  • Bump pyxtal from 1.0.9 to 1.1.0 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/366
  • Bump phonopy from 2.41.1 to 2.41.3 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/368
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/369
  • Update pyscal to 3.3.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/371
  • Update matplotlib to 3.10.3 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/373
  • [bugfix] Divide the symmetrized tensor by the number of symmetries by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/374
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/375
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/structuretoolkit/pull/376
  • Bump phonopy from 2.41.3 to 2.43.1 by @dependabot[bot] in https://github.com/pyiron/structuretoolkit/pull/377
  • Define coverage in pyproject.toml by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/378
  • Switch from versioneer to hatchling by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/379

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.32...structuretoolkit-0.0.33

- Python
Published by jan-janssen 7 months ago

structuretoolkit - structuretoolkit-0.0.32

What's Changed

  • Bump pymatgen from 2025.1.24 to 2025.2.18 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/325
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/326
  • Bump matplotlib from 3.10.0 to 3.10.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/328
  • Bump phonopy from 2.37.0 to 2.37.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/327
  • Bump phonopy from 2.37.1 to 2.38.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/329
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/330
  • Bump spglib from 2.5.0 to 2.6.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/331
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/332
  • Bump pymatgen from 2025.2.18 to 2025.3.10 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/333
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/336
  • Bump plotly from 6.0.0 to 6.0.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/335
  • Update pyxtal by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/337
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/338
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/339
  • Update ase to 3.25.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/340

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.31...structuretoolkit-0.0.32

- Python
Published by jan-janssen 11 months ago

structuretoolkit - structuretoolkit-0.0.31

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/307
  • Bump phonopy from 2.34.0 to 2.34.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/308
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/310
  • Bump phonopy from 2.34.1 to 2.35.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/311
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/312
  • Bump plotly from 5.24.1 to 6.0.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/313
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/314
  • extend ruff linter by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/315
  • Bump phonopy from 2.35.0 to 2.36.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/316
  • Bump phonopy from 2.36.0 to 2.37.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/317
  • Update continuous integration environment by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/318
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/319
  • Switch to codecov by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/320
  • fix pip check for optional dependencies by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/321
  • Bump pymatgen from 2024.11.13 to 2025.1.24 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/323
  • Bump scipy from 1.15.1 to 1.15.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/324

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.30...structuretoolkit-0.0.31

- Python
Published by jan-janssen about 1 year ago

structuretoolkit - structuretoolkit-0.0.30

What's Changed

  • Bump scikit-learn from 1.6.0 to 1.6.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/305
  • Update scipy to 1.15.1 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/306

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.29...structuretoolkit-0.0.30

- Python
Published by jan-janssen about 1 year ago

structuretoolkit - structuretoolkit-0.0.29

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/245
  • Remove conda default channel by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/246
  • Use dataclass interface to spglib symmetry by @pmrv in https://github.com/pyiron/structuretoolkit/pull/248
  • Bump plotly from 5.23.0 to 5.24.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/249
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/250
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/251
  • Bump pyxtal from 1.0.2 to 1.0.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/252
  • Bump scikit-learn from 1.5.1 to 1.5.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/253
  • Bump pymatgen from 2024.8.9 to 2024.9.10 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/254
  • Bump plotly from 5.24.0 to 5.24.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/256
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/257
  • Bump pymatgen from 2024.9.10 to 2024.9.17 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/258
  • Bump pymatgen from 2024.9.17 to 2024.9.17.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/259
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/260
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/261
  • Bump pyxtal from 1.0.3 to 1.0.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/262
  • Bump pymatgen from 2024.9.17.1 to 2024.10.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/263
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/264
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/265
  • Bump pymatgen from 2024.10.3 to 2024.10.22 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/267
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/270
  • Bump pymatgen from 2024.10.22 to 2024.10.27 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/269
  • Bump pymatgen from 2024.10.27 to 2024.10.29 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/271
  • Bump pyxtal from 1.0.4 to 1.0.5 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/272
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/273
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/275
  • Bump pymatgen from 2024.10.29 to 2024.11.13 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/277
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/278
  • Bump nglview from 3.1.2 to 3.1.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/280
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/281
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/285
  • Bump matplotlib from 3.9.2 to 3.9.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/284
  • Bump scikit-learn from 1.5.2 to 1.6.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/287
  • Bump pyxtal from 1.0.5 to 1.0.6 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/288
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/289
  • Add auto merge by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/290
  • Bump phonopy from 2.26.6 to 2.33.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/291
  • Revert "Bump phonopy from 2.26.6 to 2.33.0" by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/292
  • Bump matplotlib from 3.9.3 to 3.9.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/294
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/296
  • Bump matplotlib from 3.9.4 to 3.10.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/295
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/298
  • Bump phonopy from 2.26.6 to 2.33.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/297
  • Bump phonopy from 2.33.3 to 2.33.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/300
  • Bump phonopy from 2.33.4 to 2.34.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/302
  • Bump scipy from 1.14.1 to 1.15.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/303
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/304
  • Bump ase from 3.23.0 to 3.24.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/301

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.28...structuretoolkit-0.0.29

- Python
Published by jan-janssen about 1 year ago

structuretoolkit - structuretoolkit 0.0.28

What's Changed

  • Bump matplotlib from 3.9.0 to 3.9.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/205
  • Bump pyscal3 from 3.2.5 to 3.2.6 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/212
  • Bump spglib from 2.4.0 to 2.5.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/213
  • Bump phonopy from 2.26.3 to 2.26.5 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/214
  • Extend symmetrizer by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/215
  • Add optimize=True in the argument to make symmetrization faster by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/216
  • Fix symmetry tests by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/222
  • Add tests for SQS structures by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/218
  • Fix equivalent atoms and add tests by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/219
  • Add test for get_distances() by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/220
  • Add tests for analyse by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/223
  • Add ruff linter by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/224
  • Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/217
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/227
  • Bump plotly from 5.22.0 to 5.23.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/228
  • Bump pymatgen from 2024.6.10 to 2024.7.18 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/225
  • Update LAMMPS to 2024.06.27 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/229
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/230
  • Add docstrings and type hints using Github Co-pilot by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/231
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/232
  • Bump pyscal3 from 3.2.6 to 3.2.7 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/233
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/238
  • Bump pymatgen from 2024.7.18 to 2024.8.9 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/236
  • Bump pyxtal from 0.6.7 to 1.0.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/240
  • Bump matplotlib from 3.9.1 to 3.9.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/239
  • Bump pyxtal from 1.0.0 to 1.0.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/241
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/structuretoolkit/pull/242
  • Bump scipy from 1.14.0 to 1.14.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/243

New Contributors

  • @pre-commit-ci made their first contribution in https://github.com/pyiron/structuretoolkit/pull/227

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.27...structuretoolkit-0.0.28

- Python
Published by jan-janssen over 1 year ago

structuretoolkit - structuretoolkit-0.0.27

What's Changed

  • Bump phonopy from 2.24.3 to 2.25.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/203
  • Bump matplotlib from 3.8.4 to 3.9.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/182
  • Bump scikit-learn from 1.5.0 to 1.5.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/204
  • Update conda-incubator/setup-miniconda from v2 to v3 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/207
  • Bump phonopy from 2.25.0 to 2.26.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/208
  • Bump phonopy from 2.26.2 to 2.26.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/211
  • Symmetrize tensor by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/210
  • Update to pyscal3 by @srmnitc in https://github.com/pyiron/structuretoolkit/pull/209

New Contributors

  • @srmnitc made their first contribution in https://github.com/pyiron/structuretoolkit/pull/209

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.26...structuretoolkit-0.0.27

- Python
Published by jan-janssen over 1 year ago

structuretoolkit - structuretoolkit-0.0.26

What's Changed

  • Update scipy to 1.14.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/202

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.25...structuretoolkit-0.0.26

- Python
Published by jan-janssen over 1 year ago

structuretoolkit - structuretoolkit 0.0.25

What's Changed

  • Fix CI for stacked pull requests by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/193
  • Bump pymatgen from 2024.5.1 to 2024.5.31 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/194
  • Bump pymatgen from 2024.5.31 to 2024.6.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/195
  • Bump phonopy from 2.23.1 to 2.24.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/196
  • Bump phonopy from 2.24.1 to 2.24.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/197
  • Bump pymatgen from 2024.6.4 to 2024.6.10 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/198
  • Bump phonopy from 2.24.2 to 2.24.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/201

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.24...structuretoolkit-0.0.25

- Python
Published by jan-janssen over 1 year ago

structuretoolkit - structuretoolkit 0.0.24

What's Changed

  • Bump pyxtal from 0.6.6 to 0.6.7 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/190
  • Bump dscribe from 2.1.0 to 2.1.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/191
  • Update ASE to 3.23.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/192

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.23...structuretoolkit-0.0.24

- Python
Published by jan-janssen over 1 year ago

structuretoolkit - structuretoolkit 0.0.23

What's Changed

  • Merge main by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/134
  • Merge main by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/137
  • Bump matplotlib from 3.8.3 to 3.8.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/163
  • Bump scikit-learn from 1.4.1.post1 to 1.4.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/164
  • Update spglib to 2.4.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/165
  • Merge main by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/166
  • Bump pymatgen from 2024.3.1 to 2024.4.12 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/167
  • Update LAMMPS version to 2024.02.07 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/168
  • Update to Python 3.12 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/128
  • Use Python 3.12 as default for continuous integration by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/170
  • Set upper limit for Python version by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/171
  • Bump pymatgen from 2024.4.12 to 2024.4.13 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/172
  • Fix coverage by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/174
  • Create CODEOWNERS by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/175
  • Bump plotly from 5.19.0 to 5.21.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/173
  • Bump pymatgen from 2024.4.13 to 2024.5.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/178
  • Bump phonopy from 2.22.1 to 2.23.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/176
  • Bump pyxtal from 0.6.2 to 0.6.6 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/180
  • Bump plotly from 5.21.0 to 5.22.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/177
  • [minor] separate drawing cell for plotly by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/187
  • Get cell by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/186
  • Create mesh by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/183
  • Bump scikit-learn from 1.4.2 to 1.5.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/188
  • Bump scipy from 1.13.0 to 1.13.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/189
  • Bump spglib from 2.3.1 to 2.4.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/179

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.22...structuretoolkit-0.0.23

- Python
Published by jan-janssen almost 2 years ago

structuretoolkit - structuretoolkit 0.0.22

What's Changed

  • Merge main by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/143
  • Add function to calculate soap descriptors by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/74
  • Bump phonopy from 2.21.0 to 2.21.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/148
  • Bump scikit-learn from 1.4.0 to 1.4.1.post1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/147
  • Bump matplotlib from 3.8.2 to 3.8.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/146
  • fix coverage by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/149
  • Bump phonopy from 2.21.1 to 2.21.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/150
  • Bump pymatgen from 2024.2.8 to 2024.2.20 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/151
  • Bump plotly from 5.18.0 to 5.19.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/145
  • Bump pymatgen from 2024.2.20 to 2024.2.23 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/152
  • Bump pymatgen from 2024.2.23 to 2024.3.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/154
  • Bump nglview from 3.1.1 to 3.1.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/155
  • Calculate SNAP descriptors by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/71
  • Bump aimsgb from 1.1.0 to 1.1.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/158
  • Update phonopy to 2.22.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/159
  • Add type hints by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/160
  • Bump phonopy from 2.22.0 to 2.22.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/161
  • Bump scipy from 1.12.0 to 1.13.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/162

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.21...structuretoolkit-0.0.22

- Python
Published by jan-janssen almost 2 years ago

structuretoolkit - structuretoolkit 0.0.21

What's Changed

  • Dependabot switch to daily by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/139
  • Bump spglib from 2.3.0 to 2.3.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/141
  • Bump pymatgen from 2024.1.27 to 2024.2.8 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/140

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.20...structuretoolkit-0.0.21

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.20

What's Changed

  • Update numpy to 1.26.4 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/138

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.19...structuretoolkit-0.0.20

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.19

What's Changed

  • Update pymatgen to 2024.1.27 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/130
  • Bump spglib from 2.2.0 to 2.3.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/131
  • Show box cell in plotly by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/49
  • Update postal to 0.6.2 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/133
  • Use mini environment by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/135
  • Use python 3.12 for mini test by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/136
  • Plotly change size by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/132

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.18...structuretoolkit-0.0.19

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.18

What's Changed

  • Delete .github/delete-merged-branch-config.yml by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/125
  • Bump nglview from 3.0.8 to 3.1.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/126
  • Update scikit-learn to 1.4.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/127
  • Update scipy to 1.12.0 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/129

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.17...structuretoolkit-0.0.18

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.17

What's Changed

  • Update numpy to 1.26.3 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/123

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.16...structuretoolkit-0.0.17

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.16

What's Changed

  • Bump phonopy from 2.20.0 to 2.21.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/119
  • Bump spglib from 2.1.0 to 2.2.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/121
  • Bump pymatgen from 2023.11.12 to 2023.12.18 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/122

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.15...structuretoolkit-0.0.16

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.15

What's Changed

  • Matplotlib is optional by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/114
  • Test pip no-build-isolation option by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/116

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.14...structuretoolkit-0.0.15

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.14

What's Changed

  • Fix deployment by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/113

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.13...structuretoolkit-0.0.14

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.13

What's Changed

  • Bump matplotlib from 3.8.1 to 3.8.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/108
  • Update black action by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/111
  • Bump scipy from 1.11.3 to 1.11.4 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/109
  • Test lower limits of dependencies by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/110
  • Bump numpy from 1.26.0 to 1.26.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/93
  • Switch to pyproject.toml by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/112

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.12...structuretoolkit-0.0.13

- Python
Published by jan-janssen about 2 years ago

structuretoolkit - structuretoolkit 0.0.12

What's Changed

  • Bump pymatgen from 2023.8.10 to 2023.9.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/62
  • Update to Grain.stack_grains per aimsgb deprecation warning by @liamhuber in https://github.com/pyiron/structuretoolkit/pull/67
  • Test that warning is raised by @pmrv in https://github.com/pyiron/structuretoolkit/pull/72
  • Bump plotly from 5.16.1 to 5.17.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/78
  • Bump matplotlib from 3.7.2 to 3.8.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/79
  • Bump aimsgb from 1.0.3 to 1.1.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/80
  • Bump scikit-learn from 1.3.0 to 1.3.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/81
  • Bump spglib from 2.0.2 to 2.1.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/73
  • Bump nglview from 3.0.6 to 3.0.8 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/83
  • Bump scipy from 1.11.2 to 1.11.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/84
  • Bump pymatgen from 2023.9.10 to 2023.9.25 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/82
  • Update versioneer to 0.29 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/85
  • Bump numpy from 1.24.3 to 1.25.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/43
  • Use Coveralls Github action by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/92
  • Update pymatgen to 2023.10.4 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/89
  • Bump pymatgen from 2023.10.4 to 2023.10.11 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/94
  • Update minimal environment by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/95
  • Bump pyxtal from 0.6.0 to 0.6.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/100
  • Bump scikit-learn from 1.3.1 to 1.3.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/99
  • Bump plotly from 5.17.0 to 5.18.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/101
  • Bump matplotlib from 3.8.0 to 3.8.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/102
  • change elements from list to numpy to use select_atoms in plot3d by @ahmedabdelkawy in https://github.com/pyiron/structuretoolkit/pull/104
  • Bump pymatgen from 2023.10.11 to 2023.11.12 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/106
  • Use trusted publisher action by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/107

New Contributors

  • @liamhuber made their first contribution in https://github.com/pyiron/structuretoolkit/pull/67
  • @ahmedabdelkawy made their first contribution in https://github.com/pyiron/structuretoolkit/pull/104

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.11...structuretoolkit-0.0.12

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.11

What's Changed

  • fix for primitive cells by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/57

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.10...structuretoolkit-0.0.11

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.10

What's Changed

  • Symmetry utility functions by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/58
  • Test pymatgen interface by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/63
  • Convert from phonopy to ASE by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/64

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.9...structuretoolkit-0.0.10

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - Structuretoolkit 0.0.9

What's Changed

  • Bump pymatgen from 2023.7.20 to 2023.8.10 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/52
  • Bump plotly from 5.15.0 to 5.16.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/53
  • Bump plotly from 5.16.0 to 5.16.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/54
  • Bump scipy from 1.11.1 to 1.11.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/55
  • Bump pyxtal from 0.5.9 to 0.6.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/60

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.8...structuretoolkit-0.0.9

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.8

What's Changed

  • Plotly aspectmode by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/48
  • Update interstitial class by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/47
  • Black formatting by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/50
  • Downgrade numpy - to be compatible with LAMMPS by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/51

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.7...structuretoolkit-0.0.8

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.7

What's Changed

  • Bump pyxtal from 0.5.8 to 0.5.9 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/42
  • Bump aimsgb from 1.0.1 to 1.0.3 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/44
  • Implement pymatgenreadfrom_file() by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/45

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.6...structuretoolkit-0.0.7

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.6

What's Changed

  • Add dependabot by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/28
  • Fix minimal test by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/27
  • Bump aimsgb from 0.1.3 to 1.0.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/29
  • Bump phonopy from 2.19.1 to 2.20.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/32
  • Bump scikit-learn from 1.2.2 to 1.3.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/34
  • Bump plotly from 5.14.1 to 5.15.0 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/30
  • Bump matplotlib from 3.7.1 to 3.7.2 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/37
  • Drop Python 3.8 by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/39
  • Bump numpy from 1.24.3 to 1.25.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/33
  • Bump pymatgen from 2023.5.31 to 2023.7.17 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/35
  • Bump scipy from 1.10.1 to 1.11.1 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/38
  • Bump nglview from 3.0.5 to 3.0.6 by @dependabot in https://github.com/pyiron/structuretoolkit/pull/36
  • Update environment_mini.yml by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/40
  • Merge main by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/41
  • Updates to pyxtal by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/25
  • Add pyxtal wrapper by @pmrv in https://github.com/pyiron/structuretoolkit/pull/24

New Contributors

  • @dependabot made their first contribution in https://github.com/pyiron/structuretoolkit/pull/29
  • @pmrv made their first contribution in https://github.com/pyiron/structuretoolkit/pull/24

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.5...structuretoolkit-0.0.6

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.5

What's Changed

  • Update dependencies by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/20
  • Use isort with black to restructure imports by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/21
  • Use get_atomic_numbers instead of atomic_numbers by @samwaseda in https://github.com/pyiron/structuretoolkit/pull/22
  • Update dependencies by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/23

New Contributors

  • @samwaseda made their first contribution in https://github.com/pyiron/structuretoolkit/pull/22

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.3...structuretoolkit-0.0.5

- Python
Published by jan-janssen over 2 years ago

structuretoolkit - structuretoolkit 0.0.3

What's Changed

  • Clean up the structuretoolkit by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/12
  • Fix future warning by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/13
  • Refactor by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/16
  • getsqsstructures() return only structures by default by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/15
  • Bug Fix by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/18
  • Test minimal installation by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/19

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.2...structuretoolkit-0.0.3

- Python
Published by jan-janssen almost 3 years ago

structuretoolkit - structuretoolkit 0.0.2

What's Changed

  • Add coverage by @pyiron-runner in https://github.com/pyiron/structuretoolkit/pull/10
  • replace atoms with structure by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/11

New Contributors

  • @pyiron-runner made their first contribution in https://github.com/pyiron/structuretoolkit/pull/10

Full Changelog: https://github.com/pyiron/structuretoolkit/compare/structuretoolkit-0.0.1...structuretoolkit-0.0.2

- Python
Published by jan-janssen almost 3 years ago

structuretoolkit - structuretoolkit 0.0.1

What's Changed

  • Github Actions by @jan-janssen in https://github.com/pyiron/structuretoolkit/pull/9

Full Changelog: https://github.com/pyiron/structuretoolkit/commits/structuretoolkit-0.0.1

- Python
Published by jan-janssen almost 3 years ago