Pathological structure

[janosh]

I have a contrived example where moyopy consumes huge amounts of memory (observed 50+GB) and eventually crashes the python process that called it.

import moyopy
import numpy as np
from pymatgen.core import Structure


unary_cubic = Structure(np.eye(3) * 4.0, ["Fe", "Fe"], [[0, 0, 0], [0.5, 0.5, 0.5]])

cell = moyopy.Cell(
    unary_cubic.lattice.matrix, unary_cubic.frac_coords, unary_cubic.atomic_numbers
)
dataset = moyopy.MoyoDataset(cell, symprec=0.1, angle_tolerance=1.0)
assert dataset.number == 229, f"{dataset.number=}, expected 229"

this seems to happen regardless of which elements are in the structure or which symprec is used (tried 0.1, 0.01 and 1e-5)

[lan496]

It seems angle_tolerance is too large for moyopy. Moyopy reads angle_tolerance in radian unlike spglib:

moyo/moyopy/src/lib.rs

Lines 27 to 31 in 0951fb6

	let angle_tolerance = if let Some(angle_tolerance) = angle_tolerance {
	AngleTolerance::Radian(angle_tolerance)
	} else {
	AngleTolerance::Default
	};

Can you try using a smaller value or angle_tolerance=None?

Anyway, the docstring should be fixed to state the unit of angle_tolerance, and such a huge memory consumption should not happen 😞.
I will look into it. Thank you for your report!