Adjust the call paramters for the seekpath_structure_analysis function accordingly.

[hongyi-zhao]

See #3
and
aiidateam/aiida-quantumespresso@ec24908

seekpath_structure_analysis: expand parameter input into keywords

So, adjust the call method for the seekpath_structure_analysis function accordingly.

[sphuber]

I am not sure if you guys actually tested this, but I think this won't work. The seekpath_parameters is a Dict node, but just expanding it won't work. Each individual keyword needs to be a separate node.
So if before it was:

parameters = Dict(dict={
       ' with_time_reversal': True
        'reference_distance': 0.02
}
seekpath_structure_analysis(structure, parameters

now it should be

seekpath_structure_analysis(structure, with_time_reversal=Bool(True), reference_distance=Float(0.02))

[hongyi-zhao]

I tested it with this example and it seems work.

But it you are right, the call method is more complex now, we should judge the datatype of the arguments, converting them correctly before passing them into function.

Regards

[qiaojunfeng]

I tested and it worked, because the kpoints_distance_for_bands in line 225

aiida-wannier90-workflows/aiida_wannier90_workflows/workflows/bands.py

Lines 220 to 226 in 725260e

	kpoints_distance_for_bands = self.inputs.controls.get(
	'kpoints_distance_for_bands',
	self.ctx.protocol['kpoints_distance_for_bands']
	)
	seekpath_parameters = orm.Dict(
	dict={'reference_distance': kpoints_distance_for_bands}
	)

is the one provided in the workflow inputs

aiida-wannier90-workflows/aiida_wannier90_workflows/workflows/bands.py

Lines 93 to 98 in 725260e

	spec.input(
	'controls.kpoints_distance_for_bands',
	valid_type=orm.Float,
	default=lambda: orm.Float(0.01),
	help='Kpoint mesh density of the resulting band structure.'
	)

which is always of type orm.Float, that's why it works.

A problem is line 222 where self.ctx.protocol['kpoints_distance_for_bands'] is of type float, but this line won't be executed since some time ago I added a default to the kpoints_distance_for_bands in the spec.input. For safety reason, I wrap the self.ctx.protocol['kpoints_distance_for_bands'] in orm.Float (see commit f901818), though maybe this line should be removed in the future.

[hongyi-zhao]

I still cannot figure out why you use the most simplified seekpath parameters for that. The seekpath package has many parameters for the dict defined by you:

 seekpath_parameters = orm.Dict( 
     dict={'reference_distance': kpoints_distance_for_bands} 
 ) 

But you only use one of them.

Regards

[qiaojunfeng]

I still cannot figure out why you use the most simplified seekpath parameters for that. The seekpath package has many parameters for the dict defined by you:

 seekpath_parameters = orm.Dict( 
     dict={'reference_distance': kpoints_distance_for_bands} 
 ) 

But you only use one of them.

Regards

That's simply because reference_distance is used for calculating the band structure. I haven't met with problems of finding primitive cell by seekpath, so I just use the default parameters of seekpath.