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Support for charges, etc. in extended XYZ files #1734

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ghutchis opened this issue Oct 14, 2024 · 0 comments · Fixed by #1735
Closed

Support for charges, etc. in extended XYZ files #1734

ghutchis opened this issue Oct 14, 2024 · 0 comments · Fixed by #1735

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@ghutchis
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The "extended" XYZ format includes many other columns:
https://discuss.avogadro.cc/t/custom-labeling-in-avogadro/6342/10

It would be great to look for

  • charges
  • forces

I don't know if Avogadro should explicitly save these, but maybe in a specific "exyz" format?
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Initial support for reading charges and forces from extended XYZ ghutchis/avogadrolibs
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@ghutchis