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Resolve minor reviewer feedback
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-11
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src/nomad_simulations/schema_packages/physical_property.py

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@@ -32,15 +32,6 @@ class PhysicalProperty(PlotSection):
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""",
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)
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source = Quantity(
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type=MEnum('simulation', 'measurement', 'analysis'),
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default='simulation',
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description="""
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Source of the physical property. This quantity is related with the `Activity` performed to obtain the physical
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property. Example: an `ElectronicBandGap` can be obtained from a `'simulation'` or in a `'measurement'`.
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""",
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) # ? useful
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type = Quantity(
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type=str,
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description="""

src/nomad_simulations/schema_packages/properties/energies.py

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@@ -37,7 +37,7 @@ class TotalEnergy(BaseEnergy):
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"""
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# ? add a generic contributions quantity to PhysicalProperty
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contributions = SubSection(sub_section=SectionProxy('TotalEnergy'), repeats=True)
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contributions = SubSection(sub_section=SectionProxy('BaseEnergy'), repeats=True)
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# ? Separate quantities for nuclear and electronic KEs?

tests/properties/test_band_structure.py

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@@ -138,7 +138,7 @@ def test_order_eigenvalues(
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)
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order_result = electronic_eigenvalues.order_eigenvalues()
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if not order_result:
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assert not result_validation # Empty tuple means validation failed
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assert result_validation == () # Empty tuple means validation failed
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else:
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sorted_value, sorted_occupation = order_result
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assert electronic_eigenvalues.m_cache['sorted_eigenvalues']

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