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KSpace definition (#71)
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* Improved numerical_settings schema for KSpace: added `KMesh` and `KLinePath` sub-sections and resolve_reciprocal_lattice_vectors methods

* Added KLinePath and KMesh variables with refs to the NumericalSettings sections

* Added testing

Add todo in testing

* Added KSpaceFunctionalities for grouping two common methods to KMesh and KLinePath

* Added methods for KMesh and KLinePath

Changed high_symmetry_path to 2 quantities and fixed tests

* Added functional approach for get_high_symmetry_path_norms

* Added functional programming for KLinePath.resolve_points

* Added testing for KSpaceFunctionalities

* Fix testing for KMesh and KLinePath
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JosePizarro3 authored May 27, 2024
1 parent a199951 commit 91bbe46
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4 changes: 1 addition & 3 deletions src/nomad_simulations/model_method.py
Original file line number Diff line number Diff line change
Expand Up @@ -31,7 +31,7 @@
Context,
)

from .numerical_settings import NumericalSettings, KMesh
from .numerical_settings import NumericalSettings
from .model_system import ModelSystem
from .atoms_state import OrbitalsState, CoreHole
from .utils import is_not_representative
Expand Down Expand Up @@ -840,8 +840,6 @@ class ExcitedStateMethodology(ModelMethodElectronic):
a_eln=ELNAnnotation(component='NumberEditQuantity'),
)

q_mesh = SubSection(sub_section=KMesh.m_def)

def normalize(self, archive, logger) -> None:
super().normalize(archive, logger)

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