Key-based property interface #61
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mfherbst
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rkurchin
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Jan 16, 2023
rkurchin
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Jan 16, 2023
| @@ -55,16 +56,15 @@ end | |||
| function Atom(id::AtomId, position::AbstractVector, velocity::Missing; kwargs...) | |||
| Atom(id, position; kwargs...) | |||
| end | |||
| function Atom(; atomic_symbol, position, velocity=zeros(length(position))u"bohr/s", kwargs...) | |||
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Why does this one set the default velocity to zero when the one above sets it to missing?
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Well actually the first catches the case where it is equal to missing and changes that to zero. I can make that more explicit.
In fact in my usage of AtomsBase the missing values often caused quite some annoyances (like duplicated code paths just to cover for the "missing" case). I'm almost convinced the better option would be to drop the missing idea (and just return zeros instead).
rkurchin
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Jan 16, 2023
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Extension of the implementation discussed in #56. Applied on top of the changes made in #58, which should be merged first.
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