I have try to use these features, by using the “structure_to_oxidstructure” tool first, while it takes too much times for this initial step. Is there the related example to carried out the above two features? Thanks!
The structure_to_oxidstructure is usually fairly fast. How many entries do you have and how many sites per entry?
You can also play with the kwargs for:
pymatgen.core.composition.Composition#oxi_state_guesses
In particular set the max_sites feature lower; you can also play with oxi_states_override to change the possible oxidation states that are searched
OK, it helps me, thank you very much! I