XspectraCrystalWorkChain: Fix Input Bugs
#1047
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Fixes two bugs in the input steps of the `XspectraCrystalWorkChain`: * `WorkChain`s except when using `xch_smear` because the step to remove instances of `starting_magnetization(` was `pop`ing 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.
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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. |
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Addresses #1046
Fixes two bugs in the input steps of the
XspectraCrystalWorkChain:WorkChains except when usingxch_smearbecause the step to remove instances ofstarting_magnetization(waspoping keys from the dictionary which it was looping over.abs_atom_markerinput was not being passed toget_xspectra_structurescorrectly due to a typo.