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Fix energy shape check in formation energy calculation #41

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Fix energy shape check in formation energy calculation #41

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12 changes: 6 additions & 6 deletions python/libcasm/composition/_formation_energy_calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -132,17 +132,17 @@ def formation_energy(
f"with shape ({self.independent_compositions},)"
)
else:
if energy.shape != (self.independent_compositions,):
raise ValueError(
"If energy is an array, "
f"it must have shape ({self.independent_compositions},)"
)
if composition.shape[0] != self.independent_compositions:
raise ValueError(
"If energy is an array,"
"If energy is an array, "
"composition must be a 2d array with shape "
f"({self.independent_compositions}, n)"
)
if energy.shape != (composition.shape[1],):
raise ValueError(
"If energy is an array, "
f"it must have shape (n,)"
)
return energy - self.reference_energy(composition)

def to_dict(self):
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