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Implement X-ray absorption spectroscopy (XAS) (first working version) #350

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superstar54 opened this issue Feb 15, 2023 · 1 comment
Closed
5 tasks done

Implement X-ray absorption spectroscopy (XAS) (first working version) #350

superstar54 opened this issue Feb 15, 2023 · 1 comment
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v2024.4.0

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superstar54 commented Feb 15, 2023 •
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Since the get xspectra structures PR is merged, we can start to implement the XAS GUI.
We have a meeting with the PSI XAS group on March 2nd. Try to implement a first working version before that.

Two parts:

Backend

AiiDA-QeAppWorkchain

  • XspectraCrystalWorkChain

Frontend

QeApp steps

  • select structure
  • set parameters
    • core-hole treatment (from XPS)
    • xas parameters
  • select code and computer
    • add xspectra code
  • show results
    • plot xas spectra

Update

Peter is also working on this.
@superstar54 superstar54 self-assigned this Feb 15, 2023
@superstar54 superstar54 changed the title Implement XAS GUI (first working version) X-ray absorption spectroscopy (XAS) (first working version) Feb 28, 2023
@superstar54 superstar54 changed the title X-ray absorption spectroscopy (XAS) (first working version) Implement X-ray absorption spectroscopy (XAS) (first working version) Feb 28, 2023
@unkcpz unkcpz added this to the v2023.10.0 milestone Mar 16, 2023
@unkcpz unkcpz modified the milestones: v2023.10.0, v2024.4.0 Oct 3, 2023
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closed by #580

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