Smact

Latest version: v2.8

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2.8

<!-- Release notes generated using configuration in .github/release.yml at master -->

What's Changed
🤷‍♂️ Other Changes
* Bump minimum python version to 3.10 and update metadata by AntObi in https://github.com/WMD-group/SMACT/pull/318


**Full Changelog**: https://github.com/WMD-group/SMACT/compare/v2.7...v2.8

2.7

<!-- Release notes generated using configuration in .github/release.yml at master -->

What's Changed
🎉 New Features
* Utility module updates by AntObi in https://github.com/WMD-group/SMACT/pull/307
* Merge develop into master branch by AntObi in https://github.com/WMD-group/SMACT/pull/306
🛠 Enhancements
* Nvalence_modification by AntObi in https://github.com/WMD-group/SMACT/pull/290
* Develop branch updates in preparation for new release by AntObi in https://github.com/WMD-group/SMACT/pull/308
🤷‍♂️ Other Changes
* Magpie data updates by AntObi in https://github.com/WMD-group/SMACT/pull/289
* Restrict pymatgen version due to windows by AntObi in https://github.com/WMD-group/SMACT/pull/301
* Dependabot updates by AntObi in https://github.com/WMD-group/SMACT/pull/298
* VEC function integration into smact.properties with a test file to serve as an example for its use. by ryannduma in https://github.com/WMD-group/SMACT/pull/305

New Contributors
* ryannduma made their first contribution in https://github.com/WMD-group/SMACT/pull/305

**Full Changelog**: https://github.com/WMD-group/SMACT/compare/v2.6...v2.7

2.6

<!-- Release notes generated using configuration in .github/release.yml at master -->

What's Changed

🎉 New Features
* `smact_validity` function now available to check if a composition would pass the SMACT chemical filters by AntObi in https://github.com/WMD-group/SMACT/pull/252
* [WIP] Add option to use pre-supplied embeddings within SMACT for the dopant_prediction module by AntObi in https://github.com/WMD-group/SMACT/pull/260

🐛 Bug Fixes

* Fix tests by AntObi in https://github.com/WMD-group/SMACT/pull/233
* If eneg None comparison can fail if other criteria are met by CompRhys in https://github.com/WMD-group/SMACT/pull/246
* Pin numpy<2 by AntObi in https://github.com/WMD-group/SMACT/pull/273

📖 Documentation
* fix: docstring consistency in screening.py by dandavies99 in https://github.com/WMD-group/SMACT/pull/207


🛠 Enhancements
* modify test_doper - softmax add up to 1 by JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/197
* Chloe lee doper by JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/229
* Use species from CationMutator instead of default SMACT elements by AntObi in https://github.com/WMD-group/SMACT/pull/235
* Add in a threshold to eliminate species pairs not present in the lambda table by AntObi in https://github.com/WMD-group/SMACT/pull/249
* Use filepath in github to ensure notebook runs in colab runs by AntObi in https://github.com/WMD-group/SMACT/pull/253
* Include SkipSpecies cosine similarities in package files by AntObi in https://github.com/WMD-group/SMACT/pull/261
* Add oxidation states option to SMACT validity function by AntObi in https://github.com/WMD-group/SMACT/pull/282
* Add `cmap` option to doper plots by AntObi in https://github.com/WMD-group/SMACT/pull/285


💥 Breaking Changes
* Dropping Python 3.8 support by AntObi in https://github.com/WMD-group/SMACT/pull/234

🤷‍♂️ Other Changes
* Revert "Include SkipSpecies cosine similarities in package files" by AntObi in https://github.com/WMD-group/SMACT/pull/262
* Install SMACT from develop branch in notebook example on colab by AntObi in https://github.com/WMD-group/SMACT/pull/263


New Contributors
* CompRhys made their first contribution in https://github.com/WMD-group/SMACT/pull/246

**Full Changelog**: https://github.com/WMD-group/SMACT/compare/v2.5.5...v2.6

2.5.5

<!-- Release notes generated using configuration in .github/release.yml at master -->

What's Changed
🛠 Enhancements
* Preparing new release 2.5.5 by AntObi in https://github.com/WMD-group/SMACT/pull/192
🤷‍♂️ Other Changes
* Update ci.yml by AntObi in https://github.com/WMD-group/SMACT/pull/187
* Added crystal_space example by hspark1212 in https://github.com/WMD-group/SMACT/pull/189
* Compute compound probabilities for pymatgen Structures using the `oxidation_states` module by AntObi in https://github.com/WMD-group/SMACT/pull/191


**Full Changelog**: https://github.com/WMD-group/SMACT/compare/v2.5.4...v2.5.5

2.5.4

<!-- Release notes generated using configuration in .github/release.yml at master -->

What's Changed
🛠 Enhancements
* Enable custom oxidation states to be used in the `smact_filter` function by AntObi in https://github.com/WMD-group/SMACT/pull/165
🤷‍♂️ Other Changes
* Fixed Readthedocs deprecating the "use system packages" feature by AntObi in https://github.com/WMD-group/SMACT/pull/156
* Python3.11 compatibility by AntObi in https://github.com/WMD-group/SMACT/pull/157
* Update README.md by AntObi in https://github.com/WMD-group/SMACT/pull/166
* Update ci.yml by AntObi in https://github.com/WMD-group/SMACT/pull/178
* compare ternary/quaternary charge state fixed by JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/177
* a tiny error in eletronegativity of Zr in element_data.txt by hspark1212 in https://github.com/WMD-group/SMACT/pull/181
* Preparing v2.5.4 by AntObi in https://github.com/WMD-group/SMACT/pull/184

New Contributors
* hspark1212 made their first contribution in https://github.com/WMD-group/SMACT/pull/181

**Full Changelog**: https://github.com/WMD-group/SMACT/compare/v2.5.3...v2.5.4

2.5.3

What's Changed
* doper.py remove duplicates by JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/136
* Bump pymatgen from 2023.6.28 to 2023.7.20 by dependabot in https://github.com/WMD-group/SMACT/pull/149
* Combined PR by github-actions in https://github.com/WMD-group/SMACT/pull/152
* Bump pytest from 7.3.1 to 7.4.0 by dependabot in https://github.com/WMD-group/SMACT/pull/148
* Bump pandas from 2.0.2 to 2.0.3 by dependabot in https://github.com/WMD-group/SMACT/pull/150
* Chloe Lee Modify doper_example and doper.py files to a newer version by JiwooChloeLee in https://github.com/WMD-group/SMACT/pull/153
* Structure updates by AntObi in https://github.com/WMD-group/SMACT/pull/154


**Full Changelog**: https://github.com/WMD-group/SMACT/compare/v2.5.2...v2.5.3

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