[ase-users] VASP calculator fix for python3.4

Thu May 18 12:44:32 CEST 2017

Dear ase developers,
Current VASP code does not work, because some things were changed in
python3.

File "/usr/lib64/python3.4/site-packages/ase/calculators/vasp.py", line 692

        if self.int_params['ibrion'] > -1

This is supposed to give False if self.int_params['ibrion'] is None, but
will crash with TypeError because in python3 you can no longer compare None
and int.

You need to add default value -1 for 'ibrion' if nsw = 0 or -1, or 0
otherwise.

In line 1192
        potfile = open('POTCAR' + suffix, 'wb')

This will crash in python3 as well, need to change fie open mode to 'w'

Please review the fix attached.
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