Datasets:
benchflow
/
frontierphysics-pr32-evidence

Dataset card Data Studio Files
xet
 Community
text
stringclasses
308 values
reference = {'deformation_hessian': array([[[[ 0.02030613, -0.01425627, 0.00599796],
[-0.01425627, 0.04527669, -0.01488..._order_rms_residual': array([2.33638254, 2.44697904, 2.79931571, ..., 4.37409165, 3.38580329,
2.25020394]), ...}
def validate_nonaffine_summary_against_input(
artifacts: dict[str, object],
fixture: dict[str, np.ndarray | str],
reference: dict[str, np.ndarray | float | int],
) -> None:
arrays = artifacts["nonaffine_arrays"]
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 ['S001-R00362...-R00340', ...] == ['S024-R00004...-R00390', ...]
E
E At index 0 diff: 'S001-R00362' != 'S024-R00004'
E
E Full diff:
E [
E - 'S024-R00004',
E - 'S024-R00024',...
E