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benchflow
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frontierphysics-pr32-evidence

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summary = artifacts["nonaffine_summary"]
residue_key = np.asarray(fixture["residue_key"])
count = residue_key.size
quadratic_signal = np.asarray(arrays["quadratic_signal_rms"])
residual_reduction = np.asarray(
arrays["residual_reduction_fraction"]
)
ordering = sorted(
range(count),
key=lambda index: (
-float(quadratic_signal[index]),
str(residue_key[index]),
),
)
expected_top = [
str(residue_key[index])
for index in ordering[: min(TOP_K, count)]
]
expected = {
"model_radius_angstrom": float(reference["model_radius_angstrom"]),
"model_radius_multiplier": NONAFFINE_RADIUS_MULTIPLIER,
"nonaffine_reduction_threshold": NONAFFINE_REDUCTION_THRESHOLD,
"residue_count": count,
"directed_edge_count": int(reference["directed_edge_count"]),
"minimum_neighbor_count": int(
np.min(arrays["model_neighbor_count"])
),
"maximum_neighbor_count": int(
np.max(arrays["model_neighbor_count"])
),
"minimum_quadratic_design_rank": int(
np.min(arrays["quadratic_design_rank"])
),
"maximum_quadratic_design_condition": float(
np.max(arrays["quadratic_design_condition"])
),
"median_first_order_rms_residual": float(
np.median(arrays["first_order_rms_residual"])
),
"median_second_order_rms_residual": float(
np.median(arrays["second_order_rms_residual"])
),
"median_quadratic_signal_rms": float(
np.median(quadratic_signal)
),
"median_residual_reduction_fraction": float(
np.median(residual_reduction)
),
"fraction_residual_reduction_above_threshold": float(
np.mean(
residual_reduction > NONAFFINE_REDUCTION_THRESHOLD
)
),
"top_nonaffine_residue_keys": expected_top,
}
for key in (
"model_radius_angstrom",
"model_radius_multiplier",
"nonaffine_reduction_threshold",
"maximum_quadratic_design_condition",
"median_first_order_rms_residual",
"median_second_order_rms_residual",
"median_quadratic_signal_rms",
"median_residual_reduction_fraction",
"fraction_residual_reduction_above_threshold",
):
assert math.isclose(
float(summary[key]),
float(expected[key]),
rel_tol=2e-9,
abs_tol=2e-11,
)
for key in (
"residue_count",
"directed_edge_count",
"minimum_neighbor_count",
"maximum_neighbor_count",
"minimum_quadratic_design_rank",
):
assert int(summary[key]) == int(expected[key])
> assert summary["top_nonaffine_residue_keys"] == expected_top
E AssertionError: assert ['H-413DE2D90...F3-R003', ...] == ['H-413DE2D90...F3-R003', ...]
E
E At index 0 diff: 'H-413DE2D906F3-R076' != 'H-413DE2D906F3-R064'
E
E Full diff:
E [
E + 'H-413DE2D906F3-R076',
E 'H-413DE2D906F3-R064',...
E
E ...Full output truncated (34 lines hidden), use '-vv' to show
test_outputs.py:1150: AssertionError
==================================== PASSES ====================================
=========================== short test summary info ============================
PASSED ../../app::test_runtime_input_contract_and_output_schema
PASSED ../../app::test_public_neighborhood_and_tensors_match_independent_recompute
PASSED ../../app::test_finite_strain_invariants_and_transition_diagnostics
PASSED ../../app::test_public_shape_and_key_special_case_is_rejected
PASSED ../../app::test_submitted_executable_rejects_rank_deficient_input