JuliaMolSim / AtomsBase.jl

A Julian abstract interface for atomic structures.
https://juliamolsim.github.io/AtomsBase.jl/
MIT License
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Fix #117 #118

Closed cortner closed 2 months ago

cortner commented 2 months ago

The last point is the main change: introduced AUTOBOX and AUTOCELL union types, added those to various function type signatures. These unions describe which input types for cell vectors / bounding box and pbcs can be converted into the required format via _auto_cell_vectors and _auto_pbc (cf. cell.jl). E.g. internally the cell vectors are always stured as NTuple{D, SVector{D, T}} but it can be more convenient to construct them as

[[ a, 0, 0 ], [0, b, 0], [0, c, d] ] * u"nm"

and _auto_cell_vectors will then convert.

cortner commented 2 months ago

@lxvm -- let me know if this addresses your issue.

cortner commented 2 months ago

@rkurchin @mfherbst @tjjarvinen -- I need one of your reviews please to merge.

cortner commented 2 months ago

thank you