AseAtomsAdaptor.get_atoms(structure, **kwargs) compares numpy boolean array wtith python nested list.

[chiang-yuan]

Describe the bug

AseAtomsAdaptor.get_atoms(structure, **kwargs) checks numpy boolean array against python nested list. This is a bug similar to my previous PR (#2951).

pymatgen/pymatgen/io/ase.py

Lines 107 to 111 in 2330701

	if site_prop not in [[True, True, True], [False, False, False]]:
	raise ValueError(
	"ASE FixAtoms constraint does not support selective dynamics in only some dimensions."
	"Remove the selective dynamics and try again if you do not need them."
	)

The ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all() can be reproduced by reading CONTCAR with selective_dynamics.

This can be bypassed temporarily by converting poscar.selective_dynamics back to nested list poscar.selective_dynamics = [list(x) for x in poscar.selective_dynamics] Will look into this and submit pr later.

[janosh]

Thanks for reporting! Minimal code to trigger the error:

import numpy as np

from pymatgen.core import Lattice, Structure
from pymatgen.io.ase import AseAtomsAdaptor

structure = Structure(
    lattice=Lattice.cubic(5),
    species=("Fe", "O"),
    coords=((0, 0, 0), (0.5, 0.5, 0.5)),
    site_properties={"selective_dynamics": np.array([True, True, True])},
)

ase_atoms = AseAtomsAdaptor.get_atoms(structure)
>>> ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()

Should be easy to fix using np.all and not np.any instead of list comparisons.