pyiron_atomistics
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What's the difference between `spins` and `initial_magmoms`?
I see initial_magmoms
in structure.arrays
and spin
in tags. In HDF, the one is stored in structure/spins
and the other one in structure/tags/spin
. And in structure attributes, the one is used in structure.spins
, the other is used in structure.get_initial_magnetic_moments()
. Is there a particular reason for this?
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. :|