Structuretoolkit

Latest version: v0.0.28

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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

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

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

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

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

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

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