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Fix #117 #118

Merged
merged 3 commits into from
Sep 20, 2024
Merged

Fix #117 #118

merged 3 commits into from
Sep 20, 2024

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cortner
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@cortner cortner commented Sep 19, 2024

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.

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cortner commented Sep 19, 2024

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

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cortner commented Sep 19, 2024

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

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Nice idea !

src/implementation/flexible_system.jl Show resolved Hide resolved
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cortner commented Sep 20, 2024

thank you

@cortner cortner merged commit 8285994 into master Sep 20, 2024
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@cortner cortner deleted the co/fix117 branch September 20, 2024 07:32
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periodic_system tutorial is broken
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