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feat: FeOt redox basis, instance-aware Fe split, MagmaOcean + fractionation fixes - #6

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feat/feot-redox
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feat: FeOt redox basis, instance-aware Fe split, MagmaOcean + fractionation fixes#6
bknight1 wants to merge 7 commits into
mainfrom
feat/feot-redox

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@bknight1

@bknight1 bknight1 commented Aug 6, 2026

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Summary

  • utils: non-normalising mol↔wt converters; FeOt→FeO+O split at target Fe³⁺/FeOt
  • core: instance-aware get_phase_fe_split; Fe2/Fe3 key casing fix; get_phase_mg2_number; solvus (multi-instance) handling documented
  • calculators: garnet fe_basis; weight-basis fractionation; extended extract_from_grid (apfu / mg_number / instance); PhaseFunctions.fractionate_phase
  • models: MagmaOcean (renamed) with bulk preservation across fractional stages; unit-basis garnet fractionation
  • tests: redox/site-occupancy, Fe basis, solvus-instance, fractionation, iron-oxide conversions
  • chore: consolidate agent guidance into AGENTS.md; remove legacy Copilot/agent memory files

Test plan

  • python3 -m unittest discover tests (78 tests pass, 1 skipped — Julia-dependent site-occupancy test)
  • phasetools-julia-setup --check (reviewer with Julia env)

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