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Support appending vectors to positions in XSF format #3704

Merged
merged 5 commits into from
Mar 24, 2024
Merged

Support appending vectors to positions in XSF format #3704

merged 5 commits into from
Mar 24, 2024

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mturiansky
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Summary

XSF allows you to append a vector after the positions (usually forces). This makes it easier to visualize phonons with VESTA.

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.

janosh
janosh approved these changes Mar 24, 2024
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@janosh janosh left a comment

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thanks @mturiansky! 👍

@janosh janosh added enhancement A new feature or improvement to an existing one io Input/output functionality phonon Lattice vibrations labels Mar 24, 2024
@janosh janosh enabled auto-merge (squash) March 24, 2024 06:41
@janosh janosh changed the title Xsf vect Support appending vectors to positions in XSF format Mar 24, 2024
@janosh janosh merged commit b1e5023 into materialsproject:master Mar 24, 2024
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@mturiansky mturiansky deleted the xsf_vect branch March 24, 2024 21:43
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@janosh janosh janosh approved these changes

@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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enhancement A new feature or improvement to an existing one io Input/output functionality phonon Lattice vibrations
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@mturiansky @janosh