Atomistics

Latest version: v0.1.27

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0.1.27

What's Changed
* Set upper limit for Python version by jan-janssen in https://github.com/pyiron/atomistics/pull/238
* Bump pylammpsmpi from 0.2.15 to 0.2.17 by dependabot in https://github.com/pyiron/atomistics/pull/240
* Try converting to xml by jan-janssen in https://github.com/pyiron/atomistics/pull/241
* Add new test on get_potential_dataframe() by jan-janssen in https://github.com/pyiron/atomistics/pull/242
* Have a separate action to calculate coverage by jan-janssen in https://github.com/pyiron/atomistics/pull/243
* Bump pylammpsmpi from 0.2.17 to 0.2.18 by dependabot in https://github.com/pyiron/atomistics/pull/244
* Debug Quantum Espresso Test by jan-janssen in https://github.com/pyiron/atomistics/pull/245
* Add simple test for symmerty by jan-janssen in https://github.com/pyiron/atomistics/pull/246
* Create CODEOWNERS by jan-janssen in https://github.com/pyiron/atomistics/pull/247
* Black formatting by jan-janssen in https://github.com/pyiron/atomistics/pull/248
* Readme add syntax highlighting by jan-janssen in https://github.com/pyiron/atomistics/pull/249
* Functional version of evcurve workflow by jan-janssen in https://github.com/pyiron/atomistics/pull/250
* Test use assertAlmostEqual() by jan-janssen in https://github.com/pyiron/atomistics/pull/251
* Fix defaults for the get_strains() function by jan-janssen in https://github.com/pyiron/atomistics/pull/252
* Add helper functions for phonopy by jan-janssen in https://github.com/pyiron/atomistics/pull/253
* Fix bug in thermal expansion by jan-janssen in https://github.com/pyiron/atomistics/pull/254


**Full Changelog**: https://github.com/pyiron/atomistics/compare/atomistics-0.1.26...atomistics-0.1.27

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

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