Open samwaseda opened 1 year ago
If I remember correctly one is from default from ASE and then we bolted our own on top. I think the double storing comes from the fact that ASE already defines .spins
as equivalent to {get,set}_initial_magnetic_moments()
, but we overload getattr/setattr to go into the tag list. I recently changed this a bit here, but I don't remember the details. :|
I see
initial_magmoms
instructure.arrays
andspin
in tags. In HDF, the one is stored instructure/spins
and the other one instructure/tags/spin
. And in structure attributes, the one is used instructure.spins
, the other is used instructure.get_initial_magnetic_moments()
. Is there a particular reason for this?