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Make emc.py compatible with Python3, fix KPOINTS for CASTEP #25

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@ganphys ganphys commented Oct 12, 2020

Edited the print functions to work with Python3, added from __future__ import print_function at the start to keep the Python2 compatibility, created an if case for CASTEP's KPOINTS file and removed the 0.01 weights from it.

Add `from __future__ import print_function` and edit the print functions to work in Python3
CASTEP assigns kpoints weights automatically, hence there is no need for them in the KPOINTS file.
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Coverage Status

Coverage decreased (-0.4%) to 63.613% when pulling 3e35c86 on ganphys:master into 33e5214 on afonari:master.

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