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Fix: BSPlotterProjected._Orbitals_SumOrbitals() method #4167

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Fix: BSPlotterProjected._Orbitals_SumOrbitals() method #4167

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516b8c4
Fix: BSPlotterProjected._Orbitals_SumOrbitals() should check sum_morb…
ShengLin1001 Nov 12, 2024
3e3fd95
Merge branch 'master' into bugfix/BSPlotterProjected
ShengLin1001 Nov 13, 2024
63ed55f
Merge branch 'master' into bugfix/BSPlotterProjected
shyuep Nov 13, 2024
c1be441
Merge branch 'master' into bugfix/BSPlotterProjected
ShengLin1001 Nov 18, 2024
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6 changes: 3 additions & 3 deletions src/pymatgen/electronic_structure/plotter.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1855,13 +1855,13 @@ def _Orbitals_SumOrbitals(cls, dictio, sum_morbs):

for elt in dictio:
if len(dictio[elt]) == 1:
if len(dictio[elt][0]) > 1:
if sum_morbs is None:
pass
elif len(dictio[elt][0]) > 1:
if elt in sum_morbs:
raise ValueError(
f"You cannot sum projection over one individual orbital {dictio[elt][0]!r} of {elt!r}."
)
elif sum_morbs is None:
pass
elif elt not in sum_morbs:
print(f"You do not want to sum projection over orbitals of element: {elt}")
else:
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