atomistics-0.3.5

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #590
• Bump pyiron-lammps from 0.4.10 to 0.5.0 by @dependabot[bot] in #591
• Update pyiron_lammps to 0.5.1 by @jan-janssen in #592
• Use LAMMPS potential interface from pyiron_lammps by @jan-janssen in #593
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #594
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #595
• Bump phonopy from 2.44.0 to 2.45.1 by @dependabot[bot] in #596
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #597
• Bump pyiron-vasp from 0.2.16 to 0.2.17 by @dependabot[bot] in #599
• Bump spglib from 2.6.0 to 2.7.0 by @dependabot[bot] in #600
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #598
• Update ASE to 3.27.0, pylammpsmpi to 0.3.8, structuretoolkit to 0.0.39, sphinx_parser to 0.1.6 and pyiron_vasp to 0.2.18 by @jan-janssen in #601
• Update phonopy to 2.46.1 by @jan-janssen in #602

Full Changelog: atomistics-0.3.4...atomistics-0.3.5

atomistics-0.3.4

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #580
• Bump sphinx-parser from 0.1.3 to 0.1.4 by @dependabot[bot] in #581
• Phonopy fix density of states plot by @jan-janssen in #582
• Bump sphinx-parser from 0.1.4 to 0.1.5 by @dependabot[bot] in #584
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #585
• Bump phonopy from 2.43.6 to 2.44.0 by @dependabot[bot] in #586
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #587
• Update numpy to 2.3.5 by @jan-janssen in #588

Full Changelog: atomistics-0.3.3...atomistics-0.3.4

atomistics-0.3.3

What's Changed

• Bump phonopy from 2.43.2 to 2.43.6 by @dependabot[bot] in #573

Full Changelog: atomistics-0.3.2...atomistics-0.3.3

atomistics-0.3.2

What's Changed

• Update scipy to 1.16.3 by @jan-janssen in #579

Full Changelog: atomistics-0.3.1...atomistics-0.3.2

atomistics-0.3.1

What's Changed

• Update scipy to 1.16.2 by @jan-janssen in #553
• Update sphinx_parser to 0.1.1 by @jan-janssen in #554
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #555
• Bump dynaphopy from 1.17.16 to 1.18.0 by @dependabot[bot] in #556
• Bump pyiron-vasp from 0.2.13 to 0.2.14 by @dependabot[bot] in #558
• Bump pyiron-lammps from 0.4.7 to 0.4.8 by @dependabot[bot] in #560
• Bump pandas from 2.3.2 to 2.3.3 by @dependabot[bot] in #559
• Bump sphinx-parser from 0.1.1 to 0.1.2 by @dependabot[bot] in #557
• Test with python 3.13 by @jan-janssen in #561
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #562
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #563
• Bump pylammpsmpi from 0.3.3 to 0.3.5 by @dependabot[bot] in #565
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #566
• Build docs with Python 3.13 by @jan-janssen in #568
• Bump sphinx-parser from 0.1.2 to 0.1.3 by @dependabot[bot] in #569
• Test with Python 3.14 by @jan-janssen in #567
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #571
• Add seed parameter to LAMMPS run configuration by @prabhath-c in #570
• Fix sphinx tests by @jan-janssen in #578
• Bump pylammpsmpi from 0.3.5 to 0.3.6 by @dependabot[bot] in #577
• Bump structuretoolkit from 0.0.35 to 0.0.36 by @dependabot[bot] in #576
• Bump pyiron-vasp from 0.2.14 to 0.2.15 by @dependabot[bot] in #575
• Bump pyiron-lammps from 0.4.8 to 0.4.9 by @dependabot[bot] in #574
• Update numpy to 2.3.4 by @jan-janssen in #572

New Contributors

• @prabhath-c made their first contribution in #570

Full Changelog: atomistics-0.3.0...atomistics-0.3.1

atomistics-0.3.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #455
• Bump phonopy from 2.38.0 to 2.38.1 by @dependabot[bot] in #456
• Bump pylammpsmpi from 0.2.32 to 0.2.33 by @dependabot[bot] in #457
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #458
• Bump lxml from 5.3.2 to 5.4.0 by @dependabot[bot] in #459
• Raise Import Warnings by @jan-janssen in #461
• Update pymace from 0.3.6 to 0.3.12 by @jan-janssen in #464
• Bump pylammpsmpi from 0.2.33 to 0.2.34 by @dependabot[bot] in #463
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #462
• Bump phonopy from 2.38.1 to 2.38.2 by @dependabot[bot] in #465
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #466
• Bump pylammpsmpi from 0.2.34 to 0.2.35 by @dependabot[bot] in #469
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #470
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #471
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #472
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #473
• Update pyiron_lammps to 0.4.2 by @jan-janssen in #475
• Update pyiron_vasp to 0.2.6 by @jan-janssen in #476
• Bump pandas from 2.2.3 to 2.3.0 by @dependabot[bot] in #474
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #477
• Bump requests from 2.32.3 to 2.32.4 by @dependabot[bot] in #478
• Bump phonopy from 2.38.2 to 2.39.0 by @dependabot[bot] in #480
• Bump phonopy from 2.39.0 to 2.40.0 by @dependabot[bot] in #481
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #482
• Bump lxml from 5.4.0 to 6.0.0 by @dependabot[bot] in #484
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #485
• Add SPHInX to README by @samwaseda in #486
• Phonopy patches by @jan-janssen in #487
• Test latest version of Quantum ESPRESSO by @jan-janssen in #489
• Update pylammpsmpi to 0.2.36 by @jan-janssen in #490
• Update sphinx_parser to 0.0.2 by @jan-janssen in #492
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #493
• Bump pyiron-lammps from 0.4.2 to 0.4.3 by @dependabot[bot] in #496
• Bump pyiron-vasp from 0.2.6 to 0.2.7 by @dependabot[bot] in #495
• Bump pandas from 2.3.0 to 2.3.1 by @dependabot[bot] in #494
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #497
• Bump pylammpsmpi from 0.2.36 to 0.2.37 by @dependabot[bot] in #500
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #501
• More functional approach by @jan-janssen in #503
• Reuse the same output patterns by @jan-janssen in #504
• Translate tests by @jan-janssen in #505
• fix init by @jan-janssen in #507
• Update notebooks to use functions by @jan-janssen in #506
• Update readme example to use functional notation by @jan-janssen in #510
• Fix inconsistent docstrings and type hints by @jan-janssen in #509
• Update Phonopy Interface by @jan-janssen in #508
• Remove manual .condarc by @jan-janssen in #511
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #512
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #514
• calculate phonons with grace as part of the tests by @jan-janssen in #516
• LAMMPS: Maintain velocity by @jan-janssen in #517
• Bump pylammpsmpi from 0.2.37 to 0.2.38 by @dependabot[bot] in #519
• Define coverage in pyproject.toml by @jan-janssen in #520
• Switch from versioneer to hatchling by @jan-janssen in #521
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #522
• Bump pylammpsmpi from 0.2.38 to 0.2.39 by @dependabot[bot] in #523
• Bump structuretoolkit from 0.0.32 to 0.0.33 by @dependabot[bot] in #525
• Bump pyiron-vasp from 0.2.7 to 0.2.8 by @dependabot[bot] in #524
• Bump pyiron-lammps from 0.4.3 to 0.4.4 by @dependabot[bot] in #526
• Bump ase from 3.25.0 to 3.26.0 by @dependabot[bot] in #527
• Bump phonopy from 2.40.0 to 2.43.0 by @dependabot[bot] in #515
• Update pyiron_vasp to 0.2.10 by @jan-janssen in #530
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #531
• Bump requests from 2.32.4 to 2.32.5 by @dependabot[bot] in #532
• Updates by @jan-janssen in #534
• Bump lxml from 6.0.0 to 6.0.1 by @dependabot[bot] in #535
• Separate list of strain tensors from the workflow by @samwaseda in #529
• Fix wikipedia access by @jan-janssen in #537
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #536
• Bump sphinx-parser from 0.0.3 to 0.1.0 by @dependabot[bot] in #538
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #539
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #541
• Update quantum ESPRESSO to 7.5 by @jan-janssen in #543
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #545
• Bump pylammpsmpi from 0.2.39 to 0.3.1 by @dependabot[bot] in #546
• Bump phonopy from 2.43.1 to 2.43.2 by @dependabot[bot] in #540
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #547
• Bump lxml from 6.0.1 to 6.0.2 by @dependabot[bot] in #548
• Bump pylammpsmpi from 0.3.1 to 0.3.2 by @dependabot[bot] in #549
• Update structuretolkit to 0.0.35 by @jan-janssen in #550
• Update grace to 0.5.3 by @jan-janssen in #551
• Update matgl to 1.3.0 by @jan-janssen in #552
• Update LAMMPS to 2024.08.29 by @jan-janssen in #491

Full Changelog: atomistics-0.2.5...atomistics-0.3.0

atomistics-0.2.5

What's Changed

• Update grace by @jan-janssen in #446
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #447
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #448
• Update pylammpsmpit to 0.2.32 by @jan-janssen in #451
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #452
• Bump lxml from 5.3.1 to 5.3.2 by @dependabot in #453
• Bump ase from 3.24.0 to 3.25.0 by @dependabot in #454

Full Changelog: atomistics-0.2.4...atomistics-0.2.5

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