v2.5.0

What's Changed

• /Users/jiwoolee by @JiwooChloeLee in #79
• CI updates by @AntObi in #80
• Combined PR by @github-actions in #86
• Bump pathos from 0.2.9 to 0.3.0 by @dependabot in #81
• Bump spglib from 1.16.5 to 2.0.2 by @dependabot in #82
• Bump isort from 5.11.2 to 5.11.4 by @dependabot in #83
• Bump numpy from 1.23.3 to 1.24.0 by @dependabot in #84
• Bump pymatgen from 2022.9.21 to 2022.11.7 by @dependabot in #85
• Mp api updates by @AntObi in #87
• Usage and doc updates by @AntObi in #88
• updated README.md and setup.py by @AntObi in #89
• Update setup.py by @AntObi in #90

New Contributors

• @github-actions made their first contribution in #86
• @dependabot made their first contribution in #81

Full Changelog: v2.4.2...v2.5.0

v2.4.2

What's Changed

• Oxidation states docs by @AntObi in #70
• Examples have been updated to run using python3 by @AntObi in #69
• Oxidation states model example updates by @AntObi in #68
• Dopant prediction docs by @AntObi in #71
• Add pre-commit hooks and formatting to CI by @dandavies99 in #72
• Ran pre-commit on all files by @AntObi in #73
• Updated pre-commit hooks (now includes jupyter) by @AntObi in #77

Full Changelog: v2.4.1...v2.4.2

v2.4.1

What's Changed

• Oxidation states from Wikipedia by @AntObi in #63

• Added another set of oxidation states (oxidation_states_wiki) to the data directory from (https://en.wikipedia.org/wiki/Template:List_of_oxidation_states_of_the_elements)
• Updated SMACT to load in these new oxidation states in the Element class and through the smact_filter function.
• A warning is displayed if smact_filter is used with the wiki oxidation states

Full Changelog: v2.4.0...v2.4.1

Dopant prediction module and test suite updates

What's Changed

• Dopant prediction by @JiwooChloeLee in #59
• fix tests and move to GitHub Actions by @dandavies99 in #60
• update setup.py and README by @AntObi in #62

New Contributors

• @JiwooChloeLee made their first contribution in #59

Full Changelog: v2.3.3.1...v2.4.0

Average radii added to the Species class

What's Changed

• update setup.py by @AntObi in #54

Full Changelog: v2.3.3...v2.3.3.1

v2.3.3

What's Changed

• Update screening.py by @AntObi in #52
• added average radii to the Species class by @AntObi in #53
• Species.average_shannon_radius and Species.average_ionic_radius are the new properties available to the Species class

Full Changelog: v2.3.2...v2.3.3

Switchable oxidation states in screening.smact_filter

What's Changed

• V2.3.1 by @AntObi in #45
• update setup.py by @AntObi in #46
• Switchable oxidation states by @AntObi in #51

Full Changelog: v2.3.1...v2.3.2

Bugfix in data_loader.py

• Fixed a bug in data_loader.py so now ICSD oxidation states are available from the Element class.
• Updated README in examples folder to include description about structure prediction examples

Structure prediction updates and pymatgen compatibility

What's Changed

• Updated oxidation states module and structure prediction module to be compatible with pymatgen v2022.0 and higher
• Binary and ternary ionic substitution functions added to structure prediction module
• Extended radii dataset added
• Updated requirements
• Example notebooks for structure prediction module included

Full Changelog: v2.0.2...v2.3

Structure prediction module and license change

We have moved to the widely used and unrestrictive MIT license.

This release also includes the new structure prediction module. This is a minimalist and lightweight framework for predicting new compounds based on species similarity. The implementation is inspired by this work and we are looking to include other species similarity metrics in the future.