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aiidateam / aiida-wannier90-workflows

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
http://aiida-wannier90-workflows.readthedocs.io/
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Enable spin orbit calculation #35

Closed jiang-yuha0 closed 9 months ago

jiang-yuha0 commented 10 months ago

We made the following changes to enable spin-orbit coupling in the workflows

  1. Adjust the selection of bands and semicores in get_wannier_number_of_bands and get_semicore_list respectively, when spin_type is set to SpinType.SPIN_ORBIT.
  2. Add support for PseudoDojo/0.4/PBE/FR/standard/upf, and PSlibrary (should be installed by user).
  3. Add tests for spin_type=SpinType.SPIN_ORBIT.
  4. Other minor fixes a. In Wannier90WorkChain: Set overrides from None to an empty dict {} to avoid errors in recursive_merge. b. In Wannier90BandsWorkChain: Fix mismatch between type and value.