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

structuretoolkit 0.0.28

What's Changed

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

New Contributors

• @pre-commit-ci made their first contribution in #227

Full Changelog: structuretoolkit-0.0.27...structuretoolkit-0.0.28

structuretoolkit-0.0.27

What's Changed

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

New Contributors

• @srmnitc made their first contribution in #209

Full Changelog: structuretoolkit-0.0.26...structuretoolkit-0.0.27

structuretoolkit-0.0.26

What's Changed

• Update scipy to 1.14.0 by @jan-janssen in #202

Full Changelog: structuretoolkit-0.0.25...structuretoolkit-0.0.26

structuretoolkit 0.0.25

What's Changed

• Fix CI for stacked pull requests by @jan-janssen in #193
• Bump pymatgen from 2024.5.1 to 2024.5.31 by @dependabot in #194
• Bump pymatgen from 2024.5.31 to 2024.6.4 by @dependabot in #195
• Bump phonopy from 2.23.1 to 2.24.1 by @dependabot in #196
• Bump phonopy from 2.24.1 to 2.24.2 by @dependabot in #197
• Bump pymatgen from 2024.6.4 to 2024.6.10 by @dependabot in #198
• Bump phonopy from 2.24.2 to 2.24.3 by @dependabot in #201

Full Changelog: structuretoolkit-0.0.24...structuretoolkit-0.0.25

structuretoolkit 0.0.24

What's Changed

• Bump pyxtal from 0.6.6 to 0.6.7 by @dependabot in #190
• Bump dscribe from 2.1.0 to 2.1.1 by @dependabot in #191
• Update ASE to 3.23.0 by @jan-janssen in #192

Full Changelog: structuretoolkit-0.0.23...structuretoolkit-0.0.24

structuretoolkit 0.0.23

What's Changed

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

Full Changelog: structuretoolkit-0.0.22...structuretoolkit-0.0.23

structuretoolkit 0.0.22

What's Changed

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

Full Changelog: structuretoolkit-0.0.21...structuretoolkit-0.0.22

structuretoolkit 0.0.21

What's Changed

• Dependabot switch to daily by @jan-janssen in #139
• Bump spglib from 2.3.0 to 2.3.1 by @dependabot in #141
• Bump pymatgen from 2024.1.27 to 2024.2.8 by @dependabot in #140

Full Changelog: structuretoolkit-0.0.20...structuretoolkit-0.0.21