Révision 5 ase/io/turbomole.py
| turbomole.py (revision 5) | ||
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| 49 | 49 |
f.close() |
| 50 | 50 |
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| 51 | 51 |
atoms = Atoms(positions = atoms_pos, symbols = atom_symbols, pbc = False) |
| 52 |
c = FixAtoms(myconstraints) |
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| 53 |
atoms.set_constraint(c) |
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| 52 |
# c = FixAtoms(myconstraints)
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# atoms.set_constraint(c)
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| 54 | 54 |
#print c |
| 55 | 55 |
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| 56 | 56 |
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| ... | ... | |
| 99 | 99 |
f.write('%20.14f %20.14f %20.14f %2s \n'
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| 100 | 100 |
% (x/Bohr, y/Bohr, z/Bohr, s.lower())) |
| 101 | 101 |
f.write("$end\n")
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| 102 |
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