Codex recommended refactoring for performance fixes.#175
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parikshitbajpai wants to merge 10 commits intoORNL-CEES:masterfrom
Open
Codex recommended refactoring for performance fixes.#175parikshitbajpai wants to merge 10 commits intoORNL-CEES:masterfrom
parikshitbajpai wants to merge 10 commits intoORNL-CEES:masterfrom
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- Allocate and persist `GEM_A`, `GEM_B`, and pivot arrays across iterations instead of reallocating - Slice arrays with current `nVar` to pass correct leading dimensions to LAPACK’s `dgesv`, restoring convergence - Leave TODO for exploring sparse/structured solvers if Hessians are largely zero
…lored output - Discover tests automatically with glob pattern (default: TestThermo*) - Support optional SKIP_TESTS list (empty/unset = no skips) - Keep running after failures and print summary at the end - Special-case handling preserved for TestThermo12 - Colorize PASS (green), FAIL (red), and SKIP (yellow) for better readability
…profiling hooks - Done with codex and is wrecked currently failing on a few tests.
dschwen
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Aug 26, 2025
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dschwen
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Looks fine to me. Test 90 is a bit concerning. The failure is specific to the test container. In local builds it passes. Might require some further investigation.
- Refactored subminimization initialization to call a new helper that resizes workspace arrays, ensuring they are reallocated whenever the considered phase’s species count changes - Added `ResizeSubMinWorkspace`, which allocates dHessian, iHessian, and dRHS to nVar + offset based on whether the phase is neutral or ionic
…k-to-resizegemworkspace
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The details of the changes are specified in the individual commits but this is overall a Codex driven refactoring to identify code issues and fix them.