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Merge branch 'bjmorgan:master' into COG
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jd15489 authored Dec 5, 2023
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> When calculating displacements, `kinisi` uses a simple heuristic to unwrap trajectories.
> If the displacement between two steps, is greater than half the simulation cell length, `kinisi` wraps that
> displacement. This scheme assumes that no particle moves more than one cell between steps. Therefore, it requires that
> enough simulation data is provided to `kinisi`. This process is performed for each dimension of the trajectory,
> allowing for any orthorhombic (and cubic) cell. However, this heuristic does not support simulation cells that do not have
> lattice angles not equal to 90°, or cells that change shape or size.
> enough simulation data is provided to `kinisi`.
> This is the reason for not supporting NPT simulations, although this is being investigated.

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