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

aiidalab / aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

https://aiidalab-qe.readthedocs.io/

MIT License

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

Closed superstar54 closed 5 months ago

superstar54 commented 1 year ago

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

[x] XspectraCrystalWorkChain

Frontend

QeApp steps

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

Update

Peter is also working on this.

superstar54 commented 5 months ago

closed by #580