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KSpace definition #71

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merged 16 commits into from
May 27, 2024
Merged

KSpace definition #71

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e0230c7
Improved numerical_settings schema for KSpace
JosePizarro3 May 16, 2024
934a10d
Added testing for KSpace
JosePizarro3 May 16, 2024
7b989cb
Add todo in testing
JosePizarro3 May 16, 2024
cc4e053
Fixed mypy
JosePizarro3 May 16, 2024
d5cb274
Added testing for KMesh
JosePizarro3 May 21, 2024
ff3df34
Fixed name of ref in KMesh and KLinePath variables
JosePizarro3 May 21, 2024
19dd218
Fix numerical settings high_symmetry_path quantity
JosePizarro3 May 22, 2024
efd3b13
Changed high_symmetry_path to 2 quantities and fixed tests
JosePizarro3 May 22, 2024
a650d88
Added functional approach for get_high_symmetry_path_norms
JosePizarro3 May 22, 2024
a9bdac2
Added functional programming for KLinePath.resolve_points
JosePizarro3 May 22, 2024
0113056
Added abstract class KMeshBase and functionalities in KLinePath
JosePizarro3 May 27, 2024
c75baeb
Fix KMeshBase and changed name to KSpaceFunctionalities
JosePizarro3 May 27, 2024
b271a92
Fixed test for KSpaceFunctionalities
JosePizarro3 May 27, 2024
53c934e
Fix testing for KMesh and KLinePath
JosePizarro3 May 27, 2024
21426fe
Changed points in KMesh and KLinePath variables to be references inst…
JosePizarro3 May 27, 2024
4b83e2e
Deleted line in KMesh(Variables)
JosePizarro3 May 27, 2024
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4 changes: 1 addition & 3 deletions src/nomad_simulations/model_method.py
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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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