Hello,
I am playing with the matminer.featurizers.site and realize the EwaldSiteEnergy featurizer gives different results whether I pass an integer as the index of the site or a list of integer. The problem seems to be caused by the get_site_energy method in the pymatgen.analysis.ewald.EwaldSummation class of Pymatgen. For example, for the structure mp-9657, if I do:
'print(EwaldSiteEnergy(5).featurize(oxi_struc, 0), EwaldSiteEnergy(5).featurize(oxi_struc, 1))', I got: [-9.023723992737116] [-9.023723992737107]
However, if I do print(EwaldSiteEnergy(5).featurize(oxi_struc, [0, 1])), I got: [array([-13.75357558, -13.75357558])]
I'm not sure what is the cause of this weird behavior. Any suggestion will be greatly appreciated.
Best,
Seiha.