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

v0.2.2

What's Changed

• zero-weight metrics to unblock table scores by @joehart2001 in #272
• Add docs for normalisation + weights by @joehart2001 in #277
• Update description and tidy docs by @ElliottKasoar in #279
• Bump wheel from 0.45.1 to 0.46.2 by @dependabot[bot] in #274
• Update uv.lock by @ElliottKasoar in #281
• Add upload/download progress by @ElliottKasoar in #282
• Remove coverage from pytest default by @ElliottKasoar in #280
• Fix S3 download via Python by @ElliottKasoar in #283
• notebook tutorial with calc and analysis by @joehart2001 in #276

Full Changelog: v0.2.1...v0.2.2

v0.2.1

What's Changed

• Add 'Score' to summary table headers by @ElliottKasoar in #184
• Add summary table tooltips by @ElliottKasoar in #187
• Fix summary table description tooltips by @ElliottKasoar in #188
• Add level of theory flags by @joehart2001 in #122
• Remove deepcopy from S24 by @ElliottKasoar in #195
• Update models list by @ElliottKasoar in #194
• Add slow mark and mark elasticity by @ElliottKasoar in #199
• Update docs subheading for elasticity by @ElliottKasoar in #201
• Fix level of theory labels by @ElliottKasoar in #200
• Label D3 in tables and add trained on D3 model parameter by @joehart2001 in #204
• Add D3 and high precision to S24 and OC157 by @ElliottKasoar in #208
• Fix S24 adsorbate count by @ElliottKasoar in #209
• Add diatomics benchmark by @joehart2001 in #143
• add separator between summary and tests by @joehart2001 in #220
• Add tutorial by @joehart2001 in #221
• Add PET-MAD model by @ElliottKasoar in #244
• Add PLF547 by @kuryla in #207
• Fix D3 correction for r2SCAN model by @ElliottKasoar in #247
• Bump virtualenv from 20.36.0 to 20.36.1 by @dependabot[bot] in #249
• Bump filelock from 3.20.2 to 3.20.3 by @dependabot[bot] in #250
• Bump azure-core from 1.37.0 to 1.38.0 by @dependabot[bot] in #251
• Bump pyasn1 from 0.6.1 to 0.6.2 by @dependabot[bot] in #258
• Fix order of structures for GMTKN55 by @ElliottKasoar in #261
• Update uv.lock by @ElliottKasoar in #262
• grey hash boxes for all levels of abstraction by @joehart2001 in #254
• Fix container mdanalysis installation by @ElliottKasoar in #266

New Contributors

• @kuryla made their first contribution in #207
• @dependabot[bot] made their first contribution in #249

Full Changelog: v0.1.1...v0.2.1

v0.1.1

What's Changed

• Fix citation license by @ElliottKasoar in #180
• make link more obvious by @joehart2001 in #179
• Merge weights and thresholds boxes by @joehart2001 in #178
• Simplify threshold labels to stop overcrowding by @joehart2001 in #182
• Update uv.lock by @ElliottKasoar in #183

Full Changelog: v0.1.0...v0.1.1

v0.1.0

What's Changed

• Add citation file by @ElliottKasoar in #13
• Add issue templates by @ElliottKasoar in #29
• add 3.13 in testing matrix by @alinelena in #40
• Add contributing guide by @ElliottKasoar in #30
• Update PR templates by @ElliottKasoar in #33
• Add initial examples by @ElliottKasoar in #1
• Rename codebase by @ElliottKasoar in #60
• Update license by @ElliottKasoar in #62
• Automatically build and publish docker images by @ElliottKasoar in #61
• Add category name and simplify test names by @ElliottKasoar in #57
• Update authors by @ElliottKasoar in #63
• Update docs by @ElliottKasoar in #64
• Allow coveralls to fail by @ElliottKasoar in #72
• Add periodic table adsorption by @ThomasWarford in #55
• Build arm image by @ElliottKasoar in #70
• Add link to online docs by @ElliottKasoar in #73
• Fix category table IDs by @ElliottKasoar in #74
• Open documentation links in new tab by @ElliottKasoar in #77
• add metric weights ability and implement for current benchmarks by @joehart2001 in #75
• Add CLI for calculations, analysis and app by @ElliottKasoar in #78
• Add missing models.yml file by @ElliottKasoar in #82
• New supramolecular benchmark: LNCI16 calc, analysis, app and docs by @joehart2001 in #47
• Add link to example new benchmarks in docs by @ElliottKasoar in #87
• Add score normalisation by @ElliottKasoar in #84
• Add missing LNCI16 docs link by @ElliottKasoar in #105
• Fix updating raw table data on weight changes by @ElliottKasoar in #107
• Update containers by @ElliottKasoar in #86
• Fix and normalise table colours by @ElliottKasoar in #113
• Add UMA by @ElliottKasoar in #114
• Add torch-dftd optional extra by @ElliottKasoar in #119
• Swap out deprecated UMA model by @ElliottKasoar in #120
• Update uv.lock by @ElliottKasoar in #124
• Update uv.lock by @ElliottKasoar in #125
• Add production application configuration by @ElliottKasoar in #126
• Fix isolated oxygen energy for UMA by @ElliottKasoar in #131
• Update README and documentation by @ElliottKasoar in #132
• Fix launching application by @ElliottKasoar in #129
• Add mattersim dependency by @ElliottKasoar in #127
• Add download and upload functionality by @ElliottKasoar in #130
• Add locality benchmark by @ElliottKasoar in #115
• Update uv.lock by @ElliottKasoar in #133
• Add extensivity benchmark by @ElliottKasoar in #117
• Add X23 benchmark by @ElliottKasoar in #118
• Fix data download for X23 by @ElliottKasoar in #138
• Fix incorrect import in docs by @ElliottKasoar in #142
• Add DMC-ICE13 benchmark by @ElliottKasoar in #141
• Add units to cols and thresholds by @joehart2001 in #112
• Update app title by @ElliottKasoar in #149
• Fix typo by @ElliottKasoar in #148
• Add GMTKN55 benchmark by @ElliottKasoar in #109
• Add S30L benchmark by @ElliottKasoar in #147
• Add Wiggle150 benchmark by @joehart2001 in #128
• Fix Wiggle150 data download by @ElliottKasoar in #156
• Remove ranking from all tables by @ElliottKasoar in #159
• Add footer with copyright, license, and link to GitHub by @joehart2001 in #153
• Add lattice constants benchmark by @ElliottKasoar in #157
• Update models list by @ElliottKasoar in #168
• Raise error for invalid calcs/analysis input by @ElliottKasoar in #167
• unit: null now gives [-] as the unit by @joehart2001 in #163
• Add elasticity benchmark by @joehart2001 in #151
• Update uv.lock by @ElliottKasoar in #175
• Fix OC157 units by @ElliottKasoar in #177
• Add release workflow and script by @ElliottKasoar in #176

New Contributors

• @alinelena made their first contribution in #40
• @ThomasWarford made their first contribution in #55
• @joehart2001 made their first contribution in #75

Full Changelog: v0.0.1...v0.1.0

v0.0.1

What's Changed

• Add initial documentation by @ElliottKasoar in #2

New Contributors

• @ElliottKasoar made their first contribution in #2

Full Changelog: https://github.com/ddmms/mlip-testing/commits/v0.0.1