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LAMMPS notebook should use MDAnalysis reader #14

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bdice opened this issue Nov 8, 2019 · 0 comments
Open

LAMMPS notebook should use MDAnalysis reader #14

bdice opened this issue Nov 8, 2019 · 0 comments

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@bdice
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bdice commented Nov 8, 2019

The example notebooks should demonstrate "best practices" such as using well-defined readers for common formats. Currently we're reading LAMMPS' .xyz output file with a manual parser built with NumPy. I would prefer to use a reader class from MDAnalysis since that is probably more robust for most trajectory formats.

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