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