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Remove soc pwbase workaround #89

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b71eca0
Remove SOC workaround in Wannier90WorkChain.get_builder_from_protocol
Minotakm Jun 9, 2026
ea65c90
Regenerate spin_orbit protocol fixtures
Minotakm Jun 9, 2026
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,7 @@ requires-python = ">=3.9"
dependencies = [
"aiida-core>=2.0,<3",
"aiida-pseudo>=0.6",
"aiida-quantumespresso>=4.4",
"aiida-quantumespresso>=4.12",
"aiida-wannier90>=2.2",
"click>=8.0",
"colorama"
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22 changes: 4 additions & 18 deletions src/aiida_wannier90_workflows/workflows/wannier90.py
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Original file line number Diff line number Diff line change
Expand Up @@ -478,29 +478,15 @@ def get_builder_from_protocol( # pylint: disable=unused-argument
]["pseudo_family"]
)

# As PwBaseWorkChain.get_builder_from_protocol() does not support SOC, we have to pass the
# desired parameters through the overrides. In this case we need to set the `pw.x`
# spin_type to SpinType.NONE, otherwise the builder will raise an error.
# This block should be removed once SOC is supported in PwBaseWorkChain.
# PwBaseWorkChain.get_builder_from_protocol handles SOC/non-collinear natively
# (sets noncolin/nspin/lspinorb and seeds starting_magnetization), so pass
# spin_type straight through. SOC is magnetically initialized by default.
spin_orbit_coupling = spin_type == SpinType.SPIN_ORBIT
spin_non_collinear = (
spin_type == SpinType.NON_COLLINEAR
) or spin_orbit_coupling

if spin_type == SpinType.NON_COLLINEAR:
overrides = recursive_merge(
protocol_overrides["spin_noncollinear"], overrides
)
if spin_type == SpinType.SPIN_ORBIT:
overrides = recursive_merge(protocol_overrides["spin_orbit"], overrides)
if (initial_magnetic_moments is not None) or any(
"magmom" in kind for kind in structure.base.attributes.all["kinds"]
):
pw_spin_type = SpinType.NON_COLLINEAR
else:
pw_spin_type = SpinType.NONE
else:
pw_spin_type = spin_type
pw_spin_type = spin_type

inputs = cls.get_protocol_inputs(protocol=protocol, overrides=overrides)

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26 changes: 26 additions & 0 deletions tests/workflows/protocols/test_bands/test_spin_orbit_BaTiO3_.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,14 @@ nscf:
mixing_beta: 0.4
startingpot: file
SYSTEM:
angle1:
Ba: 0.0
O: 0.0
Ti: 0.0
angle2:
Ba: 0.0
O: 0.0
Ti: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
Expand All @@ -35,8 +43,13 @@ nscf:
noinv: true
noncolin: true
nosym: true
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
Ba: 0.1
O: 0.1
Ti: 0.4166666666666667
pseudos:
Ba: Ba.upf
O: O.upf
Expand Down Expand Up @@ -91,14 +104,27 @@ scf:
electron_maxstep: 80
mixing_beta: 0.4
SYSTEM:
angle1:
Ba: 0.0
O: 0.0
Ti: 0.0
angle2:
Ba: 0.0
O: 0.0
Ti: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
lspinorb: true
noncolin: true
nosym: false
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
Ba: 0.1
O: 0.1
Ti: 0.4166666666666667
pseudos:
Ba: Ba.upf
O: O.upf
Expand Down
20 changes: 20 additions & 0 deletions tests/workflows/protocols/test_bands/test_spin_orbit_GaAs_.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,12 @@ nscf:
mixing_beta: 0.4
startingpot: file
SYSTEM:
angle1:
As: 0.0
Ga: 0.0
angle2:
As: 0.0
Ga: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
Expand All @@ -35,8 +41,12 @@ nscf:
noinv: true
noncolin: true
nosym: true
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
As: 0.1
Ga: 0.1
pseudos:
As: As.upf
Ga: Ga.upf
Expand Down Expand Up @@ -90,14 +100,24 @@ scf:
electron_maxstep: 80
mixing_beta: 0.4
SYSTEM:
angle1:
As: 0.0
Ga: 0.0
angle2:
As: 0.0
Ga: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
lspinorb: true
noncolin: true
nosym: false
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
As: 0.1
Ga: 0.1
pseudos:
As: As.upf
Ga: Ga.upf
Expand Down
20 changes: 20 additions & 0 deletions tests/workflows/protocols/test_bands/test_spin_orbit_H2O_.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,12 @@ nscf:
mixing_beta: 0.4
startingpot: file
SYSTEM:
angle1:
H: 0.0
O: 0.0
angle2:
H: 0.0
O: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
Expand All @@ -35,8 +41,12 @@ nscf:
noinv: true
noncolin: true
nosym: true
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
H: 0.1
O: 0.1
pseudos:
H: H.upf
O: O.upf
Expand Down Expand Up @@ -90,14 +100,24 @@ scf:
electron_maxstep: 80
mixing_beta: 0.4
SYSTEM:
angle1:
H: 0.0
O: 0.0
angle2:
H: 0.0
O: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
lspinorb: true
noncolin: true
nosym: false
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
H: 0.1
O: 0.1
pseudos:
H: H.upf
O: O.upf
Expand Down
14 changes: 14 additions & 0 deletions tests/workflows/protocols/test_bands/test_spin_orbit_Si_.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,10 @@ nscf:
mixing_beta: 0.4
startingpot: file
SYSTEM:
angle1:
Si: 0.0
angle2:
Si: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
Expand All @@ -35,8 +39,11 @@ nscf:
noinv: true
noncolin: true
nosym: true
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
Si: 0.1
pseudos:
Si: Si.upf
projwfc:
Expand Down Expand Up @@ -89,14 +96,21 @@ scf:
electron_maxstep: 80
mixing_beta: 0.4
SYSTEM:
angle1:
Si: 0.0
angle2:
Si: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
lspinorb: true
noncolin: true
nosym: false
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
Si: 0.1
pseudos:
Si: Si.upf
structure: Si2
Expand Down
26 changes: 26 additions & 0 deletions tests/workflows/protocols/test_optimize/test_spin_orbit_BaTiO3_.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,14 @@ nscf:
mixing_beta: 0.4
startingpot: file
SYSTEM:
angle1:
Ba: 0.0
O: 0.0
Ti: 0.0
angle2:
Ba: 0.0
O: 0.0
Ti: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
Expand All @@ -35,8 +43,13 @@ nscf:
noinv: true
noncolin: true
nosym: true
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
Ba: 0.1
O: 0.1
Ti: 0.4166666666666667
pseudos:
Ba: Ba.upf
O: O.upf
Expand Down Expand Up @@ -96,14 +109,27 @@ scf:
electron_maxstep: 80
mixing_beta: 0.4
SYSTEM:
angle1:
Ba: 0.0
O: 0.0
Ti: 0.0
angle2:
Ba: 0.0
O: 0.0
Ti: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
lspinorb: true
noncolin: true
nosym: false
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
Ba: 0.1
O: 0.1
Ti: 0.4166666666666667
pseudos:
Ba: Ba.upf
O: O.upf
Expand Down
20 changes: 20 additions & 0 deletions tests/workflows/protocols/test_optimize/test_spin_orbit_GaAs_.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,12 @@ nscf:
mixing_beta: 0.4
startingpot: file
SYSTEM:
angle1:
As: 0.0
Ga: 0.0
angle2:
As: 0.0
Ga: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
Expand All @@ -35,8 +41,12 @@ nscf:
noinv: true
noncolin: true
nosym: true
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
As: 0.1
Ga: 0.1
pseudos:
As: As.upf
Ga: Ga.upf
Expand Down Expand Up @@ -99,14 +109,24 @@ scf:
electron_maxstep: 80
mixing_beta: 0.4
SYSTEM:
angle1:
As: 0.0
Ga: 0.0
angle2:
As: 0.0
Ga: 0.0
degauss: 0.02
ecutrho: 300.0
ecutwfc: 40.0
lspinorb: true
noncolin: true
nosym: false
nspin: 4
occupations: smearing
smearing: cold
starting_magnetization:
As: 0.1
Ga: 0.1
pseudos:
As: As.upf
Ga: Ga.upf
Expand Down
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