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fix: capture the PHREEQC fixtures from the packaged catalogue - #228
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The capture cases dosed CH - micro and Potassium Citrate, which the packaged catalogue no longer holds, so the tool stopped at the first of them and the golden test hid the mismatch behind a chemistry_elements patch and the frozen 33c5df2 catalogue. Micro Combi Mix 2 replaces CH - micro; the citrate case is dropped (no catalogue product holds citrate). The product fixtures and the mixed_product_phases fixture are re-captured with PHREEQC 3.8.6, the inventory pins are updated, and the golden and capture-orchestration tests now run on the packaged catalogue with label reconciliation active. Closes #222
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rafatahmed
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fix: capture the PHREEQC fixtures from the packaged catalogue
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Summary
phases/mixed_product_phasesre-captured with PHREEQC 3.8.6;tests/reference_inventory.jsonre-pinned (192 files, 9 product cases).test_equilibrium_deliveryandtest_support_captures.Evidence
PYTHONPATH=src python tools/phreeqc_evidence.py --output <dir>stopped withDeliveryError: product 'CH - micro' is not available.After: all 9 cases run (charge error < 1e-12); the golden, inventory and live-replay tests pass; full per-module suite passed apart from
test_support_captures, fixed in this PR.phases/cases: inputs and selected outputs are unchanged; I did not re-write them (only their.out/.screenheaders differ on re-run).Merge Danger
Door: two-way (fixtures and tests only; no runtime code changed).
Blast Radius: test fixtures. The
citratePHREEQC case is gone because no packaged product holds citrate, so citrate speciation has no live-reference case until a citrate product joins the catalogue.Closes #222