Fix more failure modes in MultiPhaseEquil constant TP algorithm #2122
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Before computing the step, drop trace stoichiometric phases that are being consumed (zero their moles and their formation reaction's dxi, so element balance is preserved). Partially fixes Cantera#265 Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
The Python interface only allowed 1000 steps by default, while the C++ interface allowed 50000.
Previously, computeN only reselected the basis when the most-abundant species per element wasn't a component. It never noticed when a component itself became depleted. So a radical sitting in the basis at ~8e-10 mol could stay in the basis and throttle every reaction that must consume it, since the step is bounded by moles/|Δmoles|. The solver then settles into a limit cycle and never converges, This is fixed by forcing component reselection when any component drops below a threshold of 1e-3 * total_moles. This is safe because getComponents is idempotent-optimal; it re-selects the same species if it's genuinely the best linearly-independent choice. Otherwise, it swaps in a more abundant species. Fixes Cantera#265 Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #2122 +/- ##
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+ Coverage 77.71% 77.78% +0.07%
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Files 452 452
Lines 53316 53602 +286
Branches 8894 8958 +64
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+ Hits 41432 41693 +261
- Misses 8870 8883 +13
- Partials 3014 3026 +12 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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ischoegl
approved these changes
May 30, 2026
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Changes proposed in this pull request
MultiPhaseEquil::stepCompositionmax_stepsforequilibrateMultiPhaseEquil::computeNIf applicable, fill in the issue number this pull request is fixing
Closes #265
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Checklist
scons build&scons test) and unit tests address code coverage