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Code refactoring #429

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Code refactoring #429

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c651d2b
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tosemml Aug 23, 2023
76154b3
fix bug
tosemml Sep 7, 2023
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@tosemml
tosemml committed Aug 23, 2023
commit c651d2b124535f85b80e721a171c5541a2ffdca0
4 changes: 1 addition & 3 deletions qcengine/mdi_server.py
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Expand Up @@ -217,9 +217,7 @@ def recv_natoms(self, natoms: Optional[int] = None) -> None:
if natoms is None:
natoms = MDI_Recv(1, MDI_INT, self.comm)

mol_string = ""
for iatom in range(natoms):
mol_string += "He " + str(1.0 * iatom) + " 0.0 0.0\n"
mol_string = " 0.0 0.0\n".join(["He " + str(1.0 * iatom) for iatom in range(natoms)])
self.molecule = qcel.models.Molecule.from_data(mol_string)

self.energy_is_current = False
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