Pure Julia `Atoms` about julip.jl HOT 8 CLOSED

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?

• masses
• atomic numbers
• species symbols

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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?

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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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Normally I would agree, but the function that goes from matrix to vector is already called vecs()

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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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from julip.jl.

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