cjbartel/perovskite-stability

perovskite-stability's Issues

Three ambiguous oxidation states

I'm getting a key error for 'Pb' when I attempt to use PredictAABBXX6 for CsPbSnBiO6, since none of the cases defined in chosen_ox_states are true and so the three 'ambiguous' elements are not added to the oxidation dict.

Specifically, what happens is it generates three combos which add to the correct charge value.
unspec_els: ['Pb', 'Sn', 'Bi']
good_combos: [(2, 4, 5), (4, 2, 5), (4, 4, 3)]
chis: [2.33, 1.96, 2.02]

The minimum chi is less than 0.9 * the max, so we go to spread_combos
spread_combos:[(2, 4, 5), (4, 2, 5)]
Unfortunately, neither of these satisfy the conditional
if combo[mindex] == np.max(combo)
and there is no else statement to handle this situation, so the function exits without adding anything to ox_dict

I think in this scenario the most plausible combo is certainly (2,4,5) but I haven't put too much thought into the logic needed to guarantee this choice.