v0.7.6

What's Changed

• Add singlepoint and geomopt CLI tutorials by @ElliottKasoar in #478
• Md cli tutorial by @harveydevereux in #477
• add phonons example by @alinelena in #480
• add neb cli tutorial by @alinelena in #482
• Exclude CLI tutorials from Sphinx by @ElliottKasoar in #483
• Fix CLI tutorials for Colab by @ElliottKasoar in #492
• Update MACE by @ElliottKasoar in #491
• Use click choices in CLI by @ElliottKasoar in #493
• Generate release notes automatically by @ElliottKasoar in #500
• Add CLI notebooks to docs by @ElliottKasoar in #499
• Update mattersim by @ElliottKasoar in #498
• Use pyproject authors for copyright by @ElliottKasoar in #502
• Fix Python tutorials for Colab by @ElliottKasoar in #503
• Build docs only on release by @ElliottKasoar in #501
• Add Windows CI by @ElliottKasoar in #496
• add grace calculator, clarify gpu/cpu fixes #408 by @alinelena in #426
• Update Orb by @ElliottKasoar in #508
• Group CLI options by @ElliottKasoar in #497
• Fix docs status badge by @ElliottKasoar in #509

Full Changelog: v0.7.5...v0.7.6

v0.7.5

What's Changed

• Add progress bar for descriptors by @ElliottKasoar in #467
• Fix duplicate stats headers by @ElliottKasoar in #468
• Save input configuration by @ElliottKasoar in #463
• Fix temperature saved during MD by @ElliottKasoar in #469
• Add default output directory by @ElliottKasoar in #462
• List outputs by @ElliottKasoar in #454
• add weas for graphs by @alinelena in #470
• Add Correlator CLI and defaults by @harveydevereux in #388
• Cancel concurrent documentation when publishing by @ElliottKasoar in #473
• Revert "bump version for release 0.7.5" by @ElliottKasoar in #475
• Fix typo by @ElliottKasoar in #474
• Fix reading output in tutorial by @ElliottKasoar in #476

Full Changelog: v0.7.4...v0.7.5

v0.7.4

What's Changed

• Prevent temp steps less than timestep by @k-harris27 in #437
• Add CI test against development versions by @k-harris27 in #445
• Update torch by @ElliottKasoar in #415
• Combine struct and struct_path parameters by @ElliottKasoar in #446
• Fix writing xyz files by @ElliottKasoar in #449
• Add file prefix options to singlepoint and geomopt by @k-harris27 in #452
• Fix restarting simulations with a temperature ramp by @k-harris27 in #453
• Remove M3GNet from tutorials by @ElliottKasoar in #459
• Fix NEB by @ElliottKasoar in #458
• Fix publish installation by @ElliottKasoar in #460
• add mattersim calculator fixes #425 by @alinelena in #427

Full Changelog: v0.7.3...v0.7.4

v0.7.3

What's Changed

• Add isotropic NPT MD by @k-harris27 in #410
• Adds post-process cli guide, specifying vafs by element name by @harveydevereux in #400
• Update authors by @ElliottKasoar in #416
• add nequip support fixes #223 by @alinelena in #304
• Fix NPH and NVT_NH by @k-harris27 in #429
• add dpa3 calculator fixes #411 by @alinelena in #428
• add orb support... tricky by @alinelena in #303
• Add NEB by @ElliottKasoar in #393
• Fix CSVR temperature ramp by @k-harris27 in #414
• Add upper limit for sphinx by @ElliottKasoar in #434
• Add NEB tutorial by @ElliottKasoar in #435
• Remove cancel-in-progress for docs by @ElliottKasoar in #439
• Tidy neb by @ElliottKasoar in #438

Full Changelog: v0.7.2...v0.7.3

v0.7.2

What's Changed

• Add uv description by @ElliottKasoar in #396
• Add progress bars to single point calculations by @k-harris27 in #402
• Update mace by @ElliottKasoar in #407
• Specify Python version in dev docs by @ElliottKasoar in #401
• Update codecarbon by @ElliottKasoar in #406
• Add installation troubleshooting by @ElliottKasoar in #379
• Test tutorials by @ElliottKasoar in #399

Full Changelog: v0.7.1...v0.7.2

v0.7.1

What's Changed

• Drop Python 3.9 support by @ElliottKasoar in #377
• Test and document external calculators by @ElliottKasoar in #383
• Remove coverage from MacOS tests by @ElliottKasoar in #387
• Update ASE by @ElliottKasoar in #389
• Update MLIPs by @ElliottKasoar in #384
• Tidy PyPI info by @ElliottKasoar in #385
• Autodoc typehints by @oerc0122 in #350
• Update ruff by @ElliottKasoar in #392
• Add ipykernel dev dependency by @ElliottKasoar in #394
• Fix documentation warnings by @ElliottKasoar in #395
• Update docs by @ElliottKasoar in #390

Full Changelog: v0.7.0...v0.7.1

v0.7.0

What's Changed

• Adds Velocity, ShearStress, StressDiagonal, observables by @harveydevereux in #285
• Fix restart to continue steps by @ElliottKasoar in #362
• Add MD forces by default by @ElliottKasoar in #367
• Change poetry to uv by @ElliottKasoar in #358
• Implement temporary fix for CI by @ElliottKasoar in #376
• Add Bussi thermostat by @ElliottKasoar in #366
• Test mac on self-hosted runner by @ElliottKasoar in #334
• Improve logging and carbon tracking consistency by @ElliottKasoar in #371
• Comment correlation algorithm, remove flattening of Velocity observable by @harveydevereux in #369
• Add units by @ElliottKasoar in #378
• Fix publishing by @ElliottKasoar in #381
• Fix release by @ElliottKasoar in #382

Full Changelog: v0.6.6...v0.7.0

v0.6.6

What's Changed

• Update docs by @ElliottKasoar in #340
• Clean up test output by @ElliottKasoar in #342
• Make carbon tracking optional by @ElliottKasoar in #343
• Restructure helpers directory by @ElliottKasoar in #341
• Add lags to vafs by @oerc0122 in #318
• Add support for non-diagonal supercells by @RastislavTuranyi in #320
• Migrate to __future__.annotations by @oerc0122 in #347
• Update docstrings by @ElliottKasoar in #348
• Refactor phonons by @ElliottKasoar in #329
• Slight change to none_to_dict to avoid nesting brackets. by @oerc0122 in #349
• Add preprocessing training data by @ElliottKasoar in #344
• Save model info by @ElliottKasoar in #336
• Update MACE by @ElliottKasoar in #352
• Update ruff by @ElliottKasoar in #354
• Update README by @ElliottKasoar in #355

Full Changelog: v0.6.5...v0.6.6

v0.6.5

What's Changed

• Add progress bar to phonon calculations by @RastislavTuranyi in #319
• Add symmetry refining by @ElliottKasoar in #326
• Add hessian by @ElliottKasoar in #325
• Add lazy imports for CLI and calculators by @ElliottKasoar in #330
• Fix badge by @ElliottKasoar in #333
• Adding EoS plotting by @ElliottKasoar in #332
• Update sevenn by @ElliottKasoar in #337
• Update sevennet version in docs by @ElliottKasoar in #338
• Add citation by @ElliottKasoar in #339

Full Changelog: v0.6.4.1...v0.6.5

v0.6.4.1

What's Changed

• Fix singlepoint summary by @ElliottKasoar in #306
• Allow multiple emissions trackers by @ElliottKasoar in #316
• Add mesh CLI option and fix thermal mesh by @ElliottKasoar in #307
• Add final energy to geomopt log by @ElliottKasoar in #317
• Fix info by @ElliottKasoar in #323
• Fix unimplemented descriptors by @ElliottKasoar in #322

Full Changelog: v0.6.4...v0.6.4.1