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Add output for (ext)XYZ files #334

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Alexsp32 opened this issue Mar 6, 2024 · 1 comment
Open

Add output for (ext)XYZ files #334

Alexsp32 opened this issue Mar 6, 2024 · 1 comment
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@Alexsp32

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@Alexsp32
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Alexsp32 commented Mar 6, 2024

Could be implemented like the FileReduction to take positions (and velocities) and output them to XYZ files for easier visualisation.
@reinimaurer1
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Doesn't write_extxyz in NQCBase already do that?
https://github.com/NQCD/NQCBase.jl/blob/933e805a43f8ed27d44dfac5d8459f0c956de351/src/io/extxyz.jl#L5

would it make sense for us to interface to ExtXYZ.jl?
https://github.com/libAtoms/ExtXYZ.jl

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