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Pure Julia Atoms
#63
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Q1: store positions, momenta as fields, or in a dictionary Dict{Any, Vector{JVecF}} for storing only arrays of 3-vectors, so they can be extracted without type instability. Which other arrays need to be stored?
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Storing the cell as a matrix creates ambiguities. Are the columns or the rows the cell vectors? I would like to switch storing the cell as a list of vectors, # either
Tuple{JVec, JVec, JVec}
# or
Vector{JVec} Any concerns? |
I won't do this, to keep compatibility with ASE. But instead introduced |
can I plead for full words as names.. cell_vectors is just fine!
…-- Gábor
On 8 March 2018 at 09:42:59, Christoph Ortner ***@***.***) wrote:
I won't do this, to keep compatibility with ASE. But instead introduced `cell_vecs`
to get the vectors instead of the matrix.
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#63 (comment)
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Normally I would agree, but the function that goes from matrix to vector is already called |
that was the reason, but I'll think about it. |
That's fine then.
Vecs breaks up the matrix into a bunch of vectors?
…-- Gábor
On 9 Mar 2018, at 22:31, Christoph Ortner ***@***.***> wrote:
Normally I would agree, but the function that goes from matrix to vector is already called vecs()
that was the reason, but I'll think about it.
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C^T = [ c1 c2 c3 ]
where ci are of type SVector{T}
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CC @jameskermode
I thought, we'd collect some ideas and action points to discuss how to and the consequences of a pure Julia
Atoms
object.TODO
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