Atomistics

Latest version: v0.1.32

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0.1.26

What's Changed
* Bump pandas from 2.2.1 to 2.2.2 by dependabot in https://github.com/pyiron/atomistics/pull/233
* Bump spglib from 2.3.1 to 2.4.0 by dependabot in https://github.com/pyiron/atomistics/pull/234
* Update LAMMPS to 2024.02.07 by jan-janssen in https://github.com/pyiron/atomistics/pull/235
* Merge main by jan-janssen in https://github.com/pyiron/atomistics/pull/236
* Test python 3.12 again by jan-janssen in https://github.com/pyiron/atomistics/pull/178
* Update notebooks to Python 3.12 by jan-janssen in https://github.com/pyiron/atomistics/pull/237


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.25...atomistics-0.1.26

0.1.25

What's Changed
* Update phonopy to 2.22.0 by jan-janssen in https://github.com/pyiron/atomistics/pull/228
* Bump phonopy from 2.22.0 to 2.22.1 by dependabot in https://github.com/pyiron/atomistics/pull/230
* Bump structuretoolkit from 0.0.21 to 0.0.22 by dependabot in https://github.com/pyiron/atomistics/pull/232
* Bump scipy from 1.12.0 to 1.13.0 by dependabot in https://github.com/pyiron/atomistics/pull/231


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.24...atomistics-0.1.25

0.1.24

What's Changed
* Bump pylammpsmpi from 0.2.12 to 0.2.13 by dependabot in https://github.com/pyiron/atomistics/pull/214
* ASE: not all calculators implement the get_stress() function by jan-janssen in https://github.com/pyiron/atomistics/pull/205
* Fix Coverage by jan-janssen in https://github.com/pyiron/atomistics/pull/216
* Bump phonopy from 2.21.0 to 2.21.2 by dependabot in https://github.com/pyiron/atomistics/pull/218
* Bump pylammpsmpi from 0.2.13 to 0.2.14 by dependabot in https://github.com/pyiron/atomistics/pull/219
* Bump pandas from 2.2.0 to 2.2.1 by dependabot in https://github.com/pyiron/atomistics/pull/220
* Bump pylammpsmpi from 0.2.14 to 0.2.15 by dependabot in https://github.com/pyiron/atomistics/pull/221
* Add some more type hints by jan-janssen in https://github.com/pyiron/atomistics/pull/222
* More Typing by jan-janssen in https://github.com/pyiron/atomistics/pull/225
* Phonon workflow - generate displacements only in generate_structure() by jan-janssen in https://github.com/pyiron/atomistics/pull/223
* QuasiHarmonic: Fix strain by jan-janssen in https://github.com/pyiron/atomistics/pull/224


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.23...atomistics-0.1.24

0.1.23

What's Changed
* Bump pylammpsmpi from 0.2.11 to 0.2.12 by dependabot in https://github.com/pyiron/atomistics/pull/204
* Switch dependabot to daily by jan-janssen in https://github.com/pyiron/atomistics/pull/208
* Bump structuretoolkit from 0.0.18 to 0.0.21 by dependabot in https://github.com/pyiron/atomistics/pull/210
* Merge main by jan-janssen in https://github.com/pyiron/atomistics/pull/213
* Update numpy by jan-janssen in https://github.com/pyiron/atomistics/pull/207


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.22...atomistics-0.1.23

0.1.22

What's Changed
* update docs theme by jan-janssen in https://github.com/pyiron/atomistics/pull/197
* Update matgl to 0.9.2 by jan-janssen in https://github.com/pyiron/atomistics/pull/198
* Update mybinder environment by jan-janssen in https://github.com/pyiron/atomistics/pull/201
* Update lammps to 2023.11.21 by jan-janssen in https://github.com/pyiron/atomistics/pull/200
* Update spglib 2.3.0 by jan-janssen in https://github.com/pyiron/atomistics/pull/199


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.21...atomistics-0.1.22

0.1.21

What's Changed
* Cache by jan-janssen in https://github.com/pyiron/atomistics/pull/172
* Condense engine by liamhuber in https://github.com/pyiron/atomistics/pull/170
* Continue to condense engines by jan-janssen in https://github.com/pyiron/atomistics/pull/175
* remove get_thermal_expansion() by jan-janssen in https://github.com/pyiron/atomistics/pull/177
* Migrate the minimal tests and the siesta tests to Python 3.12 by jan-janssen in https://github.com/pyiron/atomistics/pull/179
* Rename output parameter to output_keys by jan-janssen in https://github.com/pyiron/atomistics/pull/180
* Rename fields() to keys() by jan-janssen in https://github.com/pyiron/atomistics/pull/182
* Introduce get_thermal_expansion_output() function by jan-janssen in https://github.com/pyiron/atomistics/pull/183
* Initialise Output classes only in the functions by jan-janssen in https://github.com/pyiron/atomistics/pull/184
* Bump gpaw from 23.9.1 to 24.1.0 by dependabot in https://github.com/pyiron/atomistics/pull/185
* Define output classes based on instances rather than classes by jan-janssen in https://github.com/pyiron/atomistics/pull/186
* Output: Call get() function with parameter names by jan-janssen in https://github.com/pyiron/atomistics/pull/187
* ASE: rename internal helper function for MD by jan-janssen in https://github.com/pyiron/atomistics/pull/188
* Delete .github/delete-merged-branch-config.yml by jan-janssen in https://github.com/pyiron/atomistics/pull/191
* Bump jinja2 from 3.1.2 to 3.1.3 by dependabot in https://github.com/pyiron/atomistics/pull/192
* Add mace as another test by jan-janssen in https://github.com/pyiron/atomistics/pull/193
* Update pandas to 2.2.0 by jan-janssen in https://github.com/pyiron/atomistics/pull/194
* Fix broken links in readme by jan-janssen in https://github.com/pyiron/atomistics/pull/196
* Update scipy to 1.12.0 by jan-janssen in https://github.com/pyiron/atomistics/pull/195


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.20...atomistics-0.1.21

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