`XspectraCrystalWorkChain`: Fix Input Bugs

aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

https://aiida-quantumespresso.readthedocs.io

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`XspectraCrystalWorkChain`: Fix Input Bugs #1047

Open PNOGillespie opened 2 weeks ago

PNOGillespie commented 2 weeks ago

Addresses #1046

Fixes two bugs in the input steps of the XspectraCrystalWorkChain:

WorkChains except when using xch_smear because the step to remove instances of starting_magnetization( was poping keys from the dictionary which it was looping over.
The abs_atom_marker input was not being passed to get_xspectra_structures correctly due to a typo.

PNOGillespie commented 2 weeks ago

Hi @superstar54. All good to go here. Unfortunately this does mean that the AiiDALab-QE XAS App will still have this issue until AiiDA-QE is updated for the QEApp.