[ase-users] VASP calculator does not work with python3

Thu May 4 11:12:18 CEST 2017

Dear ase developers,
ase-3.12 VASP calculator does not work with python3:

Traceback (most recent call last):
  File "displace.py", line 83, in <module>
    displace(structures)
  File "displace.py", line 69, in
displace

    energy =
s.get_potential_energy()

  File "/usr/lib64/python3.4/site-packages/ase/atoms.py", line 676, in
get_potential_energy

    energy =
self._calc.get_potential_energy(self)

  File "/usr/lib64/python3.4/site-packages/ase/calculators/vasp.py", line
826, in
get_potential_energy

self.update(atoms)

  File "/usr/lib64/python3.4/site-packages/ase/calculators/vasp.py", line
490, in
update

self.calculate(atoms)

  File "/usr/lib64/python3.4/site-packages/ase/calculators/vasp.py", line
684, in
calculate

self.write_potcar()

  File "/usr/lib64/python3.4/site-packages/ase/calculators/vasp.py", line
1196, in
write_potcar

    potfile.write(line)
TypeError: 'str' does not support the buffer interface

Best regards,
Evgeny
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