8000 feat: structure object to ASE structure objects adapter · Issue #127 · diffpy/diffpy.structure · GitHub
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feat: structure object to ASE structure objects adapter #127
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feat: structure object to ASE structure objects adapter#127
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3.4.0-rc.0 release
@sbillinge

Description

@sbillinge
sbillinge
opened on May 23, 2025

Problem

we would like adapters between diffpy.structure structure objects and ASE structure objects

Proposed solution

  1. figure out an the ASE structure objects that map onto diffpy.structure objects
  2. write adapters that do diffpy -> ase and vice versa

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