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Add CohpAndDosComponen#3

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JaGeo merged 4 commits intoJaGeo:add_lobster_integrationfrom
naik-aakash:add_lobster_integration
May 9, 2025
Merged

Add CohpAndDosComponen#3
JaGeo merged 4 commits intoJaGeo:add_lobster_integrationfrom
naik-aakash:add_lobster_integration

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@naik-aakash
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Hi @JaGeo ,

I have now added the CohpAndDosComponent to this branch. Currently, one can switch between bonding analysis type interactively and corresponding plot, text descriptions and environments identified are updated automatically.

Features added

  • Get relevant bonds interactive cohp plots alongside dos from Lobstery by means of LobsterPy and existing dos plotter in crystaltoolkit
  • Include Bonding analysis summary and calculation quality texts
  • Include visualization of LobsterEnv identified environments
  • Hovering over atoms shows Mulliken charges and edges show the ICOHP values in the visualizer

Todos

@naik-aakash
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Attaching a screenshot of the rendered app for reference

App_overview

Looking forward to hear your thoughts on it

@JaGeo JaGeo merged commit c5391d0 into JaGeo:add_lobster_integration May 9, 2025
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2 participants