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fix(mat-surface-adsorption): resolve site labels from matcalc adsorption_site - #50
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…ion_site - Look up 'adsorption_site' before 'site' fallback in calculate_adsorption.py - Preserve 'site_coord' from 'adsorption_site_coord' in output JSON - Extract process_adsorption_results for clean testing - Add unit/regression tests in tests/test_mat_surface_adsorption_skill.py Fixes #49
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Summary
Fixes #49 where site labels in
adsorption_results.jsonand execution logs always reported"unknown"instead of the actual adsorption site names ("ontop","bridge","hollow", etc.).Root Cause
In
matcalc 0.5.1,AdsorptionCalc.calc_adslabssets site metadata using the key"adsorption_site"(along with"adsorption_site_coord"and"adsorption_site_index"), whereas"site"is never set. Incalculate_adsorption.py, the code looked upresult.get("site", "unknown"), which always triggered the fallback.Changes
adsorption_sitefirst, with fallback to legacysiteand default"unknown"inskills/mat-surface-adsorption/scripts/calculate_adsorption.py.site_coordfromadsorption_site_coordin the output JSON for traceability.process_adsorption_resultsfor modularity.tests/test_mat_surface_adsorption_skill.py.