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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Nov 15, 2024
1 parent 33c356d commit de83ddc
Showing 1 changed file with 14 additions and 9 deletions.
23 changes: 14 additions & 9 deletions aiida_kkr/workflows/_decimation.py
Original file line number Diff line number Diff line change
Expand Up @@ -184,13 +184,15 @@ def define(cls, spec):
'shapefun_substrate_overwrite',
valid_type=SinglefileData,
required=False,
help='Use a node that specifies the shapefun which is used instead of the voronoi output for the deci-out step'
help=
'Use a node that specifies the shapefun which is used instead of the voronoi output for the deci-out step'
)
spec.input(
'shapefun_deci_overwrite',
valid_type=SinglefileData,
required=False,
help='Use a node that specifies the shapefun which is used instead of the voronoi output for the decimation step'
help=
'Use a node that specifies the shapefun which is used instead of the voronoi output for the decimation step'
)

# define outputs
Expand Down Expand Up @@ -398,10 +400,8 @@ def prepare_deci_from_slab(self):
alat_slab = self.ctx.slab_calc.outputs.output_parameters['alat_internal']

out = make_decimation_param_nodes(
self.ctx.slab_calc.inputs.parameters, Float(alat_slab),
self.ctx.struc_decimation, self.ctx.struc_substrate,
Int(self.ctx.nkz), self.ctx.params_overwrite,
self.ctx.params_overwrite_decimate
self.ctx.slab_calc.inputs.parameters, Float(alat_slab), self.ctx.struc_decimation, self.ctx.struc_substrate,
Int(self.ctx.nkz), self.ctx.params_overwrite, self.ctx.params_overwrite_decimate
)

self.ctx.dsubstrate = out['dsubstrate']
Expand Down Expand Up @@ -814,9 +814,14 @@ def _adapt_array_sizes(params_dict, pick_layers):


@calcfunction
def make_decimation_param_nodes(slab_calc_params, slab_alat, struc_deci,
struc_substrate, nkz, params_overwrite=None,
params_overwrite_decimate=None
def make_decimation_param_nodes(
slab_calc_params,
slab_alat,
struc_deci,
struc_substrate,
nkz,
params_overwrite=None,
params_overwrite_decimate=None
):
"""
Create parameter nodes for deci-out and decimation steps
Expand Down

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