atomistics-0.2.4

What's Changed

• Add tests for orb model by @jan-janssen in #424
• Bump jinja2 from 3.1.5 to 3.1.6 by @dependabot in #430
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #443
• Bump spglib from 2.5.0 to 2.6.0 by @dependabot in #445

Full Changelog: atomistics-0.2.3...atomistics-0.2.4

atomistics-0.2.3

What's Changed

• Enable grace again by @jan-janssen in #428
• Grace use standard dependencies by @jan-janssen in #429
• Implement optimize volume by @jan-janssen in #431
• Test quantum espresso with 3.12 by @jan-janssen in #435
• Test grace with Python 3.12 by @jan-janssen in #436
• Allow the user to specify the Filterclass by @jan-janssen in #437
• Move grace download to separate step by @jan-janssen in #438
• Use equation of state from ASE by @jan-janssen in #439
• Ase enforce hydrostatic strain during volume optimization by @jan-janssen in #441
• VASP optimize unit cell by @jan-janssen in #440

Full Changelog: atomistics-0.2.2...atomistics-0.2.3

atomistics-0.2.2

What's Changed

• Add structure optimization for sphinx by @jan-janssen in #415
• Bump phonopy from 2.37.0 to 2.37.1 by @dependabot in #416
• Correct the ecut value by @samwaseda in #418
• Update pwtools to 1.3.0 by @jan-janssen in #420
• Test debye model by @jan-janssen in #419
• test phono workflow by @jan-janssen in #421
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #422
• Bump phonopy from 2.37.1 to 2.38.0 by @dependabot in #423
• Disable Grace by @jan-janssen in #427
• Add support for VASP DFT code by @jan-janssen in #425

Full Changelog: atomistics-0.2.1...atomistics-0.2.2

atomistics-0.2.1

What's Changed

• Bump pyiron-lammps from 0.3.2 to 0.3.3 by @dependabot in #411
• Bump pyiron-lammps from 0.3.3 to 0.4.0 by @dependabot in #412
• Add tests for grace by @jan-janssen in #414
• Add interface for SphinxDFT code by @jan-janssen in #413

Full Changelog: atomistics-0.2.0...atomistics-0.2.1

atomistics-0.2.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #410
• Add additional file-based interface for LAMMPS by @jan-janssen in #409

Full Changelog: atomistics-0.1.35...atomistics-0.2.0

atomistics-0.1.35

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #390
• Fix read the docs by @jan-janssen in #391
• Read the docs OS update by @jan-janssen in #392
• Bump phonopy from 2.34.0 to 2.34.1 by @dependabot in #393
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #394
• Bump phonopy from 2.34.1 to 2.35.0 by @dependabot in #395
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #396
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #397
• Update ruff linter by @jan-janssen in #398
• Bump phonopy from 2.35.0 to 2.36.0 by @dependabot in #399
• Bump phonopy from 2.36.0 to 2.37.0 by @dependabot in #400
• Update continuous integration environment by @jan-janssen in #401
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #402
• Bump lxml from 5.3.0 to 5.3.1 by @dependabot in #403
• Switch to codecov by @jan-janssen in #404
• fix pip check for optional dependencies by @jan-janssen in #405
• Bump pylammpsmpi from 0.2.26 to 0.2.30 by @dependabot in #406
• Bump pylammpsmpi from 0.2.30 to 0.2.31 by @dependabot in #408
• Bump scipy from 1.15.1 to 1.15.2 and structuretoolkit from 0.0.30 to 0.0.31 by @dependabot in #407

Full Changelog: atomistics-0.1.34...atomistics-0.1.35

atomistics-0.1.34

What's Changed

• Update scipy to 1.15.1 by @jan-janssen in #389

Full Changelog: atomistics-0.1.33...atomistics-0.1.34

atomistics-0.1.33

What's Changed

• Bump pylammpsmpi from 0.2.23 to 0.2.24 by @dependabot in #329
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #330
• Remove conda default channel by @jan-janssen in #332
• Bump pylammpsmpi from 0.2.24 to 0.2.25 by @dependabot in #331
• Implement Executor interface by @jan-janssen in #333
• Use a single ProcessPoolExecutor by @jan-janssen in #334
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #335
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #337
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #340
• Bump pandas from 2.2.2 to 2.2.3 by @dependabot in #341
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #342
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #343
• Bump mendeleev from 0.17.0 to 0.18.0 by @dependabot in #344
• Bump mendeleev from 0.18.0 to 0.18.1 by @dependabot in #346
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #348
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #349
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #353
• Bump tqdm from 4.66.5 to 4.66.6 by @dependabot in #352
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #355
• Bump tqdm from 4.66.6 to 4.67.0 by @dependabot in #356
• Bump mendeleev from 0.18.1 to 0.19.0 by @dependabot in #357
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #358
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #361
• Bump pylammpsmpi from 0.2.25 to 0.2.26 by @dependabot in #362
• Bump tqdm from 4.67.0 to 4.67.1 by @dependabot in #365
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #363
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #367
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #370
• Add auto merge by @jan-janssen in #372
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #375
• Bump jinja2 from 3.1.4 to 3.1.5 by @dependabot in #379
• Bump phonopy from 2.26.6 to 2.33.3 by @dependabot in #376
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #377
• Bump phonopy from 2.33.3 to 2.33.4 by @dependabot in #382
• Bump phonopy from 2.33.4 to 2.34.0 by @dependabot in #383
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #386
• Update structuretoolkit to 0.0.29 by @jan-janssen in #388
• Bump ase from 3.23.0 to 3.24.0 by @dependabot in #380
• Bump scipy from 1.14.1 to 1.15.0 by @dependabot in #385

Full Changelog: atomistics-0.1.32...atomistics-0.1.33

atomistics 0.1.32

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #298
• Bump phonopy from 2.26.3 to 2.26.5 by @dependabot in #299
• Update pymace to 0.3.6 by @jan-janssen in #300
• Bump pylammpsmpi from 0.2.20 to 0.2.21 by @dependabot in #301
• Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in #302
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #303
• Update dynaphopy to 1.17.16 by @jan-janssen in #306
• Bump pylammpsmpi from 0.2.21 to 0.2.22 by @dependabot in #307
• Test MACE with Python 3.12 by @jan-janssen in #310
• Update LAMMPS to 2024.06.27 by @jan-janssen in #309
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #313
• Merge main by @jan-janssen in #315
• Provide functions for reference data by @jan-janssen in #312
• Bump pylammpsmpi from 0.2.22 to 0.2.23 by @dependabot in #314
• Use Github Co-pilot to add Docstrings and Type Hints by @jan-janssen in #316
• Bump tqdm from 4.66.4 to 4.66.5 by @dependabot in #317
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #318
• Bump lxml from 5.2.2 to 5.3.0 by @dependabot in #322
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #321
• Add guide for potential installation by @samwaseda in #320
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #325
• Bump scipy from 1.14.0 to 1.14.1 by @dependabot in #327

New Contributors

• @samwaseda made their first contribution in #320

Full Changelog: atomistics-0.1.31...atomistics-0.1.32

atomistics 0.1.31

What's Changed

• Bump pylammpsmpi from 0.2.19 to 0.2.20 by @dependabot in #287
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #289
• Bump phonopy from 2.24.3 to 2.25.0 by @dependabot in #288
• Add import sorting to ruff by @jan-janssen in #290
• Update conda-incubator/setup-miniconda from v2 to v3 by @jan-janssen in #292
• Bump phonopy from 2.25.0 to 2.26.2 by @dependabot in #294
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #293
• Bump phonopy from 2.26.2 to 2.26.3 by @dependabot in #295
• Bump spglib from 2.4.0 to 2.5.0 by @dependabot in #296
• Bump structuretoolkit from 0.0.26 to 0.0.27 by @dependabot in #297

Full Changelog: atomistics-0.1.30...atomistics-0.1.31