OrderDisorderedStructureTransformation does not work for oxidation state = 0

[shyuep]

E.g., when trying to order alloys, this does not work.

from pymatgen import Structure, Lattice
from pymatgen.transformations.standard_transformations import OrderDisorderedStructureTransformation

specie = {"Cu0+": 0.5, "Au0+": 0.5}
cuau = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3.677), [specie], [[0, 0, 0]])
trans = OrderDisorderedStructureTransformation()
ss = trans.apply_transformation(cuau, return_ranked_list=100)

@wmdrichards - pls debug?

[wmdrichards]

Not sure what the use case is. Ordering doesn't really make sense in this
case since they all have the same electrostatic energy -- might as well
just do an enumeration.
I agree that its a weird error though - I'll take a look

On Tue, Dec 9, 2014 at 12:14 PM, Shyue Ping Ong notifications@github.com
wrote:

E.g., when trying to order alloys, this does not work.

from pymatgen import Structure, Latticefrom pymatgen.transformations.standard_transformations import OrderDisorderedStructureTransformation

specie = {"Cu0+": 0.5, "Au0+": 0.5}
cuau = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3.677), [specie], [[0, 0, 0]])
trans = OrderDisorderedStructureTransformation()
ss = trans.apply_transformation(cuau, return_ranked_list=100)

@wmdrichards https://github.com/wmdrichards - pls debug?

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#179.

[computron]

Note - I think it would be nice if there was an option to skip the ordering portion (don't do Ewald energies, just return all solutions in an unranked way). The oxidation states would only be required if the Ewald stuff was on. Then such alloys can be ordered more quickly.

[shyuep]

The use case is that enumerate transformation is rather buggy and there are weird cases that it fails and I have to fall back on order disordered trans followed by a structure matching. Moreover, OrderDisordered can order much larger structures than enumerate.

[shyuep]

I also second the option to not do the ewald minimizer. There is a huge current bug in the ewald sum anyway, and I don't trust the energies. It also slows down enumerate quite a fair bit if all I want is to get all possible enumerations (with duplicates) in order disorder.

[shyuep]

@wmdrichards Status of this?

[Andrew-S-Rosen]

Is there any plan to address this in the near-term?