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WMD-group / SMACT Public

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Change default oxidation states from SMACT14 to ICSD24#346

Merged

AntObi merged 9 commits intomasterWMD-group/SMACT:masterfrom change_oxi_defaultsWMD-group/SMACT:change_oxi_defaultsCopy head branch name to clipboard

Dec 2, 2024

+79-45

Conversation Commits9 (9)Checks Files changed

Commits

Commits on Dec 1, 2024

Change oxidation state defaults to icsd24
AntObi
committed
Update smact_validity and smact_filter functions
AntObi
committed
Add option to select oxidation states list in crystal space
AntObi
committed
Set oxidation states to smact14 for reproducibility with FD publication
AntObi
committed
Use smact14 oxidation states for consistency in GNoME example
AntObi
committed
Test generate_composition_with_smact with smact14 and icsd24 ox states
AntObi
committed

Commits on Dec 2, 2024

Remove unused argument
AntObi
committed
Use ICSD24 as the default oxidation states
AntObi
committed
Update test_core.py to reflect change to default oxidation states
AntObi
committed

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