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SMTG-Bham / doped Public

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Split Vacancies and Foundation Defect Complexes Code - #127

#127

Draft

kavanase wants to merge 4 commits into

developSMTG-Bham/doped:developfrom

split_vacanciesSMTG-Bham/doped:split_vacanciesCopy head branch name to clipboard

Conversation Commits4 (4)Checks Files changed

Draft

Split Vacancies and Foundation Defect Complexes Code#127
kavanase wants to merge 4 commits into
developfrom
split_vacancies

Commits

Commits on Jul 30, 2026

Add split-vacancy / complex defect support (`doped.complexes`)

kavanase
and
claude
committed
Add note to test_complexes.py
kavanase
committed
Update `_get_oxi_state_modes` function for robustness and clarity, and test (plus some mypy fixes)
kavanase
committed
Use general ``defect_structure_from_sites`` defect structure builder function
kavanase
committed

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