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XYZ writer improvements #805

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rsdefever opened this issue Nov 5, 2020 · 0 comments
Open

XYZ writer improvements #805

rsdefever opened this issue Nov 5, 2020 · 0 comments
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enhancement good first issue

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@rsdefever
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I propose the following changes to the XYZ writer:

  1. Switch to using instead of <atom_name> ...
  2. Allow a mbuild.Compound to be written to xyz rather than requiring a parmed.Structure
  3. Support writing box information with the extended XYZ spec

Any others while we're at it?
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@rsdefever @justinGilmer