v2.6
What's Changed
🎉 New Features
smact_validity
function now available to check if a composition would pass the SMACT chemical filters by @AntObi in #252- [WIP] Add option to use pre-supplied embeddings within SMACT for the dopant_prediction module by @AntObi in #260
🐛 Bug Fixes
- Fix tests by @AntObi in #233
- If eneg None comparison can fail if other criteria are met by @CompRhys in #246
- Pin numpy<2 by @AntObi in #273
📖 Documentation
- fix: docstring consistency in screening.py by @dandavies99 in #207
🛠 Enhancements
- modify test_doper - softmax add up to 1 by @JiwooChloeLee in #197
- Chloe lee doper by @JiwooChloeLee in #229
- Use species from CationMutator instead of default SMACT elements by @AntObi in #235
- Add in a threshold to eliminate species pairs not present in the lambda table by @AntObi in #249
- Use filepath in github to ensure notebook runs in colab runs by @AntObi in #253
- Include SkipSpecies cosine similarities in package files by @AntObi in #261
- Add oxidation states option to SMACT validity function by @AntObi in #282
- Add
cmap
option to doper plots by @AntObi in #285
💥 Breaking Changes
🤷♂️ Other Changes
- Revert "Include SkipSpecies cosine similarities in package files" by @AntObi in #262
- Install SMACT from develop branch in notebook example on colab by @AntObi in #263
New Contributors
Full Changelog: v2.5.5...v2.6