v0.3.0

What's Changed

• Update uv.lock on release by @ElliottKasoar in #284
• Phonons analysis app by @joehart2001 in #223
• Add solvMPCONF196 by @kuryla in #240
• ignore npz files by @joehart2001 in #287
• Reorder README and remove old link by @ElliottKasoar in #289
• Handle missing graph files on load by @ElliottKasoar in #290
• Remove unnecessary torch uninstall by @ElliottKasoar in #288
• Add OpenFF-Tors benchmark by @kuryla in #239
• Add UPU46 benchmark by @kuryla in #238
• Add MPCONF196 benchmark by @kuryla in #237
• Add Maltose222 benchmark by @kuryla in #236
• Add Glucose205 benchmark by @kuryla in #235
• Add DipCONFS benchmark by @kuryla in #234
• Add 37Conf8 benchmark by @kuryla in #233
• Add BH2O-36 benchmark by @kuryla in #241
• Generalise density scatter plot by @joehart2001 in #324
• Add non_covalent_interactions docs by @kuryla in #278
• change id names to alwasy be the original model name instead of e.g. model+D3 by @joehart2001 in #323
• Add IONPI19 benchmark by @kuryla in #225
• RDB7 Benchmark by @kuryla in #263
• Add NCIA_D1200 benchmark by @kuryla in #227
• Add NCIA_HB300SPXx10 benchmark by @kuryla in #228
• Add BH9 benchmark by @kuryla in #242
• Add NCIA_HB375x10 benchmark by @kuryla in #229
• Add NCIA_R739x5 benchmark by @kuryla in #231
• Add NCIA_SH250x10 benchmark by @kuryla in #232
• Add NCIA_D442x10 benchmark by @kuryla in #226
• Add NCIA_IHB100x10 benchmark by @kuryla in #230
• Criegee22 Benchmark by @kuryla in #256
• CYCLO70 Benchmark by @kuryla in #252
• Lanthanides by @ilyes319 in #320
• Bump nbconvert from 7.16.6 to 7.17.0 by @dependabot[bot] in #357
• Bump cryptography from 46.0.3 to 46.0.5 by @dependabot[bot] in #359
• DOCS: LLM agent integration (getting started) by @stenczelt in #313
• Bump pillow from 12.1.0 to 12.1.1 by @dependabot[bot] in #361
• Add GSCDB138 by @kuryla in #346
• Add PLA15 benchmark by @joehart2001 in #69
• Update uv.lock by @ElliottKasoar in #365
• Add Orb omol model and update precision by @ElliottKasoar in #366
• Add summary default weights by @ElliottKasoar in #364
• Stack table col names by @joehart2001 in #371
• Deselect active cell and make tables non-editable by @ElliottKasoar in #367
• Set default charge and spin for all tests by @ElliottKasoar in #374
• add FAQs by @joehart2001 in #373
• Fix default weights for summary tables by @ElliottKasoar in #376
• add debounce, edit message and increase step size for weights and thre… by @joehart2001 in #377
• CPOSS209 molecular crystals benchmark by @mikolgawk in #351

New Contributors

• @ilyes319 made their first contribution in #320
• @stenczelt made their first contribution in #313
• @mikolgawk made their first contribution in #351

Full Changelog: v0.2.2...v0.3.0