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fix typo
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pyxtal/db.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -716,8 +716,8 @@ def get_pyxtal(self, id, use_relaxed=None, tol=1e-4):
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xtal1 = pyxtal()
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#xtal1.from_seed('1.cif', tol=tol)#, hn=hn)
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atom = self.db.get_atoms(id=id)
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print(row.Topology)
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atom.write('1.cif', format='cif')#, direct=True, vasp5=True)
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#print(row.topology)
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#atom.write('1.cif', format='cif')#, direct=True, vasp5=True)
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xtal1.from_seed(atom, tol=tol)#, hn=hn)
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pmg = ase2pymatgen(atom)
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