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remove unnecessary conversion
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m-julian committed Oct 17, 2024
1 parent a853afa commit e66f9eb
Showing 1 changed file with 1 addition and 2 deletions.
3 changes: 1 addition & 2 deletions ichor_core/ichor/core/multipoles/dipole.py
Original file line number Diff line number Diff line change
Expand Up @@ -160,6 +160,7 @@ def recover_molecular_dipole(
:returns: A numpy array containing the recovered molecular dipole moment.
"""

# must convert to Bohr
atoms = [a.to_bohr() for a in atoms]

molecular_dipole = np.zeros(3)
Expand Down Expand Up @@ -219,9 +220,7 @@ def get_gaussian_and_aimall_molecular_dipole(
dipole moment and the second is the AIMAll recovered dipole moment.
"""

# make sure we are in bohr
atoms = gaussian_output.atoms
atoms = atoms.to_bohr()

if atom_names:
# ensure that the passed in atom names are a subset of the all of the atom names
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