Molecule.from_ase_atoms() does not pass kwargs appropriately

[Andrew-S-Rosen]

Python version

3.12

Pymatgen version

2025.3.10

Operating system version

No response

Current behavior

The Molecule.from_ase_atoms method does not accept dedicated keyword arguments for the Molecule class. I demonstrate this below:

from ase.build import molecule
from pymatgen.core import Molecule
from pymatgen.io.ase import AseAtomsAdaptor

atoms = molecule("CH3")
Molecule.from_ase_atoms(atoms, charge_spin_check=False)

The above returns:

TypeError: Structure.__init__() got an unexpected keyword argument 'charge_spin_check'

However, the following works as expected:

from ase.build import molecule
from pymatgen.io.ase import AseAtomsAdaptor

atoms = molecule("CH3")
AseAtomsAdaptor.get_molecule(atoms, charge_spin_check=False)

This is not a hard patch. I personally can't fix it at the moment though. PRs welcome!

[DanielYang59]

I'm happy to look into this :)