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fix: the six minor findings of the YAML study review - #30

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fix-minor-findings
Oct 2, 2026
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fix-minor-findings

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@0rkhann 0rkhann commented Oct 2, 2026

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Fixes the six minor findings left from the final review of #28. Each has a test that failed before the fix.

Finding Now Test
Missing study file, product: [P] or studied_species: [S] crash with a traceback Reported as an invalid study, exit 1 test_missing_file_is_a_study_error, test_product_and_studied_species_must_be_names
The studied species can be the product Error test_studied_species_cannot_be_the_product
Every Ea fit skipped gives KeyError: 'c0(S)' Clear message (sample earlier), nothing empty cached, exit 2 test_flux_sign_handling
check misses warnings that run gives check prints negative-barrier warnings and ΔG for typed energies; typed energies no step uses are a warning test_check_shows_typed_energy_warnings, test_unused_typed_energy_is_a_warning
A species name starting with "via" is misread Parsed correctly test_species_name_starting_with_via
A re-run reusing the barrier tables prints no ΔG or warnings Same messages as the first run test_rerun_reports_the_same_messages

docs/USAGE.md documents the new message and warnings. All 13 test files pass; ruff 0.16.10 is clean; both examples pass check.

🤖 Generated with Claude Code

- a missing study file, or a product or studied species that is not one
  name, is reported as an invalid study instead of a traceback
- the studied species cannot be the product
- when every Ea fit is skipped, the run stops with a clear message instead
  of KeyError 'c0(...)', and nothing empty is cached
- check prints the negative-barrier warnings and overall ΔG for typed
  energies, and warns about typed energies no step uses
- a species name starting with "via" is no longer misread
- a re-run that reuses the barrier tables prints the same warnings and ΔG

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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0rkhann merged commit 3a37b95 into main Oct 2, 2026
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0rkhann deleted the fix-minor-findings branch October 2, 2026 19:00
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