tests/test_catalyst_sar_screening.py

• _import_skill · function · L15-L53 — def _import_skill()
• _metal_bind · function · L56-L66 — def _metal_bind(metal: str) -> float
• _install_offline_uma_pipeline · function · L69-L152 — def _install_offline_uma_pipeline(monkeypatch) -> None
• _FakeCalc · class · L76-L115 — class _FakeCalc
• init · method · L77-L80 — def init(self, calculator_name: str = "UMA", device: str = "cuda") -> None
• evaluate_structure · method · L82-L115 — def evaluate_structure( self, atoms, metrics=None, adsorbates=None, reaction="ORR" )
• _Atom · class · L119-L122 — class _Atom
• init · method · L120-L122 — def init(self, symbol: str) -> None
• _Atoms · class · L124-L125 — class _Atoms(list)
• fake_evaluate_poscars · function · L127-L150 — def fake_evaluate_poscars(built, *, metrics=None, adsorbates=None, reaction="ORR")
• test_catalyst_sar_skill_is_discovered · function · L155-L161 — def test_catalyst_sar_skill_is_discovered()
• test_catalyst_sar_skill_is_searchable · function · L164-L168 — def test_catalyst_sar_skill_is_searchable()
• test_skill_doc_covers_pipeline_and_hard_lock · function · L171-L195 — def test_skill_doc_covers_pipeline_and_hard_lock()
• test_examples_are_safe_demo_shells · function · L198-L225 — def test_examples_are_safe_demo_shells()
• test_metal_center_helper_requires_descriptions · function · L228-L235 — def test_metal_center_helper_requires_descriptions()
• test_metal_center_example_is_documented · function · L238-L263 — def test_metal_center_example_is_documented()
• test_contcar_catalog_is_vendored_and_usable · function · L266-L287 — def test_contcar_catalog_is_vendored_and_usable(tmp_path: Path)
• test_uma_only_and_readiness · function · L290-L325 — def test_uma_only_and_readiness(monkeypatch)
• test_normalize_metrics_and_formulas · function · L328-L343 — def test_normalize_metrics_and_formulas()
• test_lean_pipeline_deliverables · function · L346-L385 — def test_lean_pipeline_deliverables(tmp_path: Path, monkeypatch)
• test_metal_center_ranking_and_report_helpers · function · L388-L432 — def test_metal_center_ranking_and_report_helpers()
• test_all_catalog_metals_are_recognized_and_dissolution_support · function · L435-L454 — def test_all_catalog_metals_are_recognized_and_dissolution_support()
• test_adsorption_mode_still_exports_a_figure · function · L457-L483 — def test_adsorption_mode_still_exports_a_figure(tmp_path: Path)
• test_parse_poscar_negative_scale_and_truncation · function · L486-L500 — def test_parse_poscar_negative_scale_and_truncation()
• test_build_poscars_sanitizes_structured_names · function · L503-L514 — def test_build_poscars_sanitizes_structured_names(tmp_path: Path)