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Hotfix on rank assignement for physical properties (#82)
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JosePizarro3 authored Jun 3, 2024
1 parent 51e9401 commit 0253fd5
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Showing 3 changed files with 4 additions and 4 deletions.
2 changes: 1 addition & 1 deletion src/nomad_simulations/properties/band_structure.py
Original file line number Diff line number Diff line change
Expand Up @@ -59,7 +59,7 @@ def __init__(
) -> None:
super().__init__(m_def, m_context, **kwargs)
# ! `n_bands` need to be set up during initialization of the class
self.rank = [kwargs.get('n_bands')]
self.rank = [int(kwargs.get('n_bands'))]

def normalize(self, archive, logger) -> None:
super().normalize(archive, logger)
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2 changes: 1 addition & 1 deletion src/nomad_simulations/properties/fermi_surface.py
Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ def __init__(
) -> None:
super().__init__(m_def, m_context, **kwargs)
# ! `n_bands` need to be set up during initialization of the class
self.rank = [kwargs.get('n_bands')]
self.rank = [int(kwargs.get('n_bands'))]
self.name = self.m_def.name

def normalize(self, archive, logger) -> None:
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4 changes: 2 additions & 2 deletions src/nomad_simulations/properties/hopping_matrix.py
Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,7 @@ def __init__(
) -> None:
super().__init__(m_def, m_context, **kwargs)
# ! n_orbitals need to be set up during initialization of the class
self.rank = [kwargs.get('n_orbitals'), kwargs.get('n_orbitals')]
self.rank = [int(kwargs.get('n_orbitals')), int(kwargs.get('n_orbitals'))]
self.name = self.m_def.name

# TODO add normalization to extract DOS, band structure, etc, properties from `HoppingMatrix`
Expand Down Expand Up @@ -97,7 +97,7 @@ def __init__(
) -> None:
super().__init__(m_def, m_context, **kwargs)
# ! `n_orbitals` need to be set up during initialization of the class
self.rank = [kwargs.get('n_orbitals')]
self.rank = [int(kwargs.get('n_orbitals'))]
self.name = self.m_def.name

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