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