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Unify save_trajectory, savecoords and writechemfile #32

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axsk opened this issue Sep 10, 2024 · 1 comment
Open

Unify save_trajectory, savecoords and writechemfile #32

axsk opened this issue Sep 10, 2024 · 1 comment

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@axsk
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axsk commented Sep 10, 2024

We currently have three different pdb writers (OpenMM, mdtraj and chemfiles).

All of them have different characteristics regarding performance and compability, so I would like to keep them around.
However, the current API is a mess, this should be cleaned up.

It would make sense to look how similar packages handle this, especially with a regard to FileIO.jl

@axsk
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axsk commented Sep 12, 2024

see #33

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