Dear Developers,
I did some experiments with VASP format conversion, and found something
I want to discuss. The format handler is ignoring spacegroup information
from UnitCell, so the conversion like this will not work properly.
obabel -i cif <cif file with symmetry> -O POSCAR
I've tried to solve the problem, using FillUnitCell function, but I did
not succeed. The problem is that the WriteMolecule used OBAtom::GetID
function as unique identifier, but FillUnitCell used OBAtom::Duplicate
function which duplicate the ID also (variable _id). Does anybody has
any suggestion, how to solve the problem correctly.
Best regards,
Okhotnikov Kirill.
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