Remove soc pwbase workaround - #89
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PwBaseWorkChain.get_builder_from_protocol supports SOC/non-collinear natively since aiida-quantumespresso 4.12, so pass spin_type straight through instead of forcing pw_spin_type to NONE and injecting the SYSTEM flags via the spin_orbit/spin_noncollinear overrides. SOC is now magnetically initialized by default. Bump the aiida-quantumespresso pin to >=4.12.
The previous commit changes the SOC builder output, so the spin_orbit data_regression snapshots no longer match. Regenerated against aiida-quantumespresso 4.17.0; only the spin_orbit fixtures change.
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Remove SOC workaround in Wannier90WorkChain.get_builder_from_protocol
PwBaseWorkChain.get_builder_from_protocolnow supports non-collinear and spin-orbit calculations natively (added in aiida-quantumespresso v4.12.0, commit aiidateam/aiida-quantumespresso@0c81dad). It setsnoncolin/nspin/lspinorband seedsstarting_magnetizationfrominitial_magnetic_moments, the structure's magmoms, or the per-element defaults.This PR removes the workaround in
Wannier90WorkChain.get_builder_from_protocol. We now passspin_typestraight through to the scf/nscf builders and let
PwBaseWorkChainhandle it.SOC calculations are now magnetically initialized by default. Previously the workaround produced a non-magnetic SOC calculation (only
lspinorb/noncolin, nostarting_magnetization). Regenerated the fixtures to comply with these changes in the spin orbit case. Please let me know what you think 😃