v2.5.3

What's Changed

• doper.py remove duplicates by @JiwooChloeLee in #136
• Bump pymatgen from 2023.6.28 to 2023.7.20 by @dependabot in #149
• Combined PR by @github-actions in #152
• Bump pytest from 7.3.1 to 7.4.0 by @dependabot in #148
• Bump pandas from 2.0.2 to 2.0.3 by @dependabot in #150
• Chloe Lee Modify doper_example and doper.py files to a newer version by @JiwooChloeLee in #153
• Structure updates by @AntObi in #154

Full Changelog: v2.5.2...v2.5.3

v2.5.2

What's Changed

Main change

• Fixed bug with smact_filter not working with multiprocessing

Automated release notes

• Combined PR by @github-actions in #128
• Bump pytest from 7.2.2 to 7.3.1 by @dependabot in #123
• Bump numpy from 1.24.1 to 1.24.3 by @dependabot in #124
• Bump pre-commit from 3.2.1 to 3.2.2 by @dependabot in #125
• Bump pyupgrade from 3.3.1 to 3.3.2 by @dependabot in #127
• Combined PR by @github-actions in #134
• Bump pytest-subtests from 0.10.0 to 0.11.0 by @dependabot in #131
• Bump pre-commit from 3.2.2 to 3.3.2 by @dependabot in #132
• Bump nbqa from 1.6.3 to 1.7.0 by @dependabot in #133
• Bump pyupgrade from 3.3.2 to 3.4.0 by @dependabot in #130
• Pandas patch by @AntObi in #135
• Bump pandas from 1.5.3 to 2.0.2 by @dependabot in #129
• Added pytest-cov to dev requirements by @AntObi in #143
• Combined PR by @github-actions in #145
• Bump pymatgen from 2023.5.31 to 2023.6.28 by @dependabot in #140
• Bump pyupgrade from 3.4.0 to 3.8.0 by @dependabot in #144
• Bump pre-commit from 3.3.2 to 3.3.3 by @dependabot in #139
• Smact filter patch by @AntObi in #146
• Update screening.py docstrings by @AntObi in #147

Full Changelog: v2.5.1...v2.5.2

v2.5.1

What's Changed

Main update

• Smact filter by @AntObi in #122
  The smact_filter function now takes a stoichs argument which allows users to supply a list of stoichiometric ratios to be considered for generating charge-neutral compositions.

All updates

• Combined PR by @github-actions in #96
• Bump numpy from 1.24.0 to 1.24.1 by @dependabot in #92
• Bump pandas from 1.5.0 to 1.5.2 by @dependabot in #93
• Bump pre-commit from 2.20.0 to 2.21.0 by @dependabot in #94
• Bump nbqa from 1.5.3 to 1.6.0 by @dependabot in #95
• Bump scipy from 1.9.1 to 1.9.3 by @dependabot in #91
• Code coverage by @AntObi in #97
• future v 0.18.2 -> 0.18.3 by @dandavies99 in #98
• update pre-commit-config.yaml by @AntObi in #105
• Combined PR by @github-actions in #106
• Bump nbqa from 1.6.0 to 1.6.1 by @dependabot in #103
• Bump scipy from 1.9.3 to 1.10.0 by @dependabot in #99
• Bump pre-commit from 2.21.0 to 3.0.2 by @dependabot in #102
• Combined PR by @github-actions in #107
• Bump pytest from 7.2.0 to 7.2.1 by @dependabot in #100
• Bump black from 22.12.0 to 23.1.0 by @dependabot in #101
• Combined PR by @github-actions in #113
• Bump scipy from 1.10.0 to 1.10.1 by @dependabot in #108
• Bump pytest-subtests from 0.9.0 to 0.10.0 by @dependabot in #109
• Bump pre-commit from 3.0.2 to 3.1.1 by @dependabot in #110
• Bump nbqa from 1.6.1 to 1.6.3 by @dependabot in #111
• Bump isort from 5.11.4 to 5.12.0 by @dependabot in #112
• Combined PR by @github-actions in #119
• Bump black from 23.1.0 to 23.3.0 by @dependabot in #115
• Bump pandas from 1.5.2 to 1.5.3 by @dependabot in #117
• Bump pytest from 7.2.1 to 7.2.2 by @dependabot in #118
• Combined PR by @github-actions in #120
• Bump pre-commit from 3.1.1 to 3.2.1 by @dependabot in #114
• Bump pymatgen from 2022.11.7 to 2023.3.23 by @dependabot in #116
• Smact filter by @AntObi in #122

Full Changelog: v2.5.0...v2.5.1

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