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Commit 62ccc30

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author
Yannick Calvino Alonso
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switched to dtype=object
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qstack/spahm/rho/bond.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -131,7 +131,7 @@ def get_repr(mols, xyzlist, guess, xc=defaults.xc, spin=None, readdm=None,
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if len(only_z) > 0:
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all_atoms = np.array([z for mol in mols for z in mol.elements if z in only_z], ndmin=2)
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else:
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all_atoms = np.array([mol.elements for mol in mols])
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all_atoms = np.array([mol.elements for mol in mols], dtype=object)
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spin = np.array(spin) ## a bit dirty but couldn't find a better way to ensure Iterable type!
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if (spin == None).all():
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omods = [None]

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