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Streamlining spin/index arguments on read_grid methods #756

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zerothi opened this issue Apr 22, 2024 · 0 comments
Open

Streamlining spin/index arguments on read_grid methods #756

zerothi opened this issue Apr 22, 2024 · 0 comments

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@zerothi
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zerothi commented Apr 22, 2024

          > > It seems to me that line 35 is then wrong, no?

Oh, I see. Yes, indeed index=1 would give the spin density and not the down-component as currently stated. By the way, why two keywords index/spin for the same thing? Wouldn't it not be better to have just one?

Yes, currently this is a left-over from the siesta output.
A think we could investigate is whether index should be used for explicit retrieval (no manipulation), and spin="x" could be used for explicit spin-configuration extraction, or spin=Spin.X.

Probably that should also be stream-lined.

Originally posted by @zerothi in #754 (comment)

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