atomistics 0.1.30

What's Changed

• Fix CI for stacked pull requests by @jan-janssen in #272
• Bump structuretoolkit from 0.0.23 to 0.0.24 by @dependabot in #274
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #273
• Bump gpaw from 24.1.0 to 24.6.0 by @dependabot in #275
• Bump phonopy from 2.23.1 to 2.24.1 by @dependabot in #276
• Update matgl to 1.1.2 by @jan-janssen in #277
• Bump phonopy from 2.24.1 to 2.24.2 by @dependabot in #279
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #278
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #281
• Bump phonopy from 2.24.2 to 2.24.2.post1 by @dependabot in #283
• Bump structuretoolkit from 0.0.24 to 0.0.25 by @dependabot in #284
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #285
• Bump scipy from 1.13.1 to 1.14.0 by @dependabot in #286

Full Changelog: atomistics-0.1.29...atomistics-0.1.30

atomistics 0.1.29

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #268
• Fix dependence on phonolammps by @jan-janssen in #269
• Bump pylammpsmpi from 0.2.18 to 0.2.19 by @dependabot in #270
• Bump ase from 3.22.1 to 3.23.0 by @dependabot in #271

New Contributors

• @pre-commit-ci made their first contribution in #268

Full Changelog: atomistics-0.1.28...atomistics-0.1.29

atomistics 0.1.28

What's Changed

• Use Jupyterbook rather than Sphinx by @jan-janssen in #255
• Update notebooks by @jan-janssen in #258
• Add autodoc by @jan-janssen in #260
• Clean up read the docs config by @jan-janssen in #261
• Add Edit button to documentation by @jan-janssen in #262
• Bump tqdm from 4.66.2 to 4.66.4 by @dependabot in #259
• Bump jinja2 from 3.1.3 to 3.1.4 by @dependabot in #264
• Bump phonopy from 2.22.1 to 2.23.0 by @dependabot in #257
• add ruff formatter by @jan-janssen in #266
• Update Matgl by @jan-janssen in #263
• Bump spglib from 2.3.1 to 2.4.0 by @dependabot in #265
• Bump scipy from 1.13.0 to 1.13.1 by @dependabot in #267

Full Changelog: atomistics-0.1.27...atomistics-0.1.28

atomistics 0.1.27

What's Changed

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

Full Changelog: atomistics-0.1.26...atomistics-0.1.27

atomistics 0.1.26

What's Changed

• Bump pandas from 2.2.1 to 2.2.2 by @dependabot in #233
• Bump spglib from 2.3.1 to 2.4.0 by @dependabot in #234
• Update LAMMPS to 2024.02.07 by @jan-janssen in #235
• Merge main by @jan-janssen in #236
• Test python 3.12 again by @jan-janssen in #178
• Update notebooks to Python 3.12 by @jan-janssen in #237

Full Changelog: atomistics-0.1.25...atomistics-0.1.26

atomistics 0.1.25

What's Changed

• Update phonopy to 2.22.0 by @jan-janssen in #228
• Bump phonopy from 2.22.0 to 2.22.1 by @dependabot in #230
• Bump structuretoolkit from 0.0.21 to 0.0.22 by @dependabot in #232
• Bump scipy from 1.12.0 to 1.13.0 by @dependabot in #231

Full Changelog: atomistics-0.1.24...atomistics-0.1.25

atomistics 0.1.24

What's Changed

• Bump pylammpsmpi from 0.2.12 to 0.2.13 by @dependabot in #214
• ASE: not all calculators implement the get_stress() function by @jan-janssen in #205
• Fix Coverage by @jan-janssen in #216
• Bump phonopy from 2.21.0 to 2.21.2 by @dependabot in #218
• Bump pylammpsmpi from 0.2.13 to 0.2.14 by @dependabot in #219
• Bump pandas from 2.2.0 to 2.2.1 by @dependabot in #220
• Bump pylammpsmpi from 0.2.14 to 0.2.15 by @dependabot in #221
• Add some more type hints by @jan-janssen in #222
• More Typing by @jan-janssen in #225
• Phonon workflow - generate displacements only in generate_structure() by @jan-janssen in #223
• QuasiHarmonic: Fix strain by @jan-janssen in #224

Full Changelog: atomistics-0.1.23...atomistics-0.1.24

atomistics 0.1.23

What's Changed

• Bump pylammpsmpi from 0.2.11 to 0.2.12 by @dependabot in #204
• Switch dependabot to daily by @jan-janssen in #208
• Bump structuretoolkit from 0.0.18 to 0.0.21 by @dependabot in #210
• Merge main by @jan-janssen in #213
• Update numpy by @jan-janssen in #207

Full Changelog: atomistics-0.1.22...atomistics-0.1.23

atomistics 0.1.22

What's Changed

• update docs theme by @jan-janssen in #197
• Update matgl to 0.9.2 by @jan-janssen in #198
• Update mybinder environment by @jan-janssen in #201
• Update lammps to 2023.11.21 by @jan-janssen in #200
• Update spglib 2.3.0 by @jan-janssen in #199

Full Changelog: atomistics-0.1.21...atomistics-0.1.22

atomistics 0.1.21

What's Changed

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

Full Changelog: atomistics-0.1.20...atomistics-0.1.21