[ase-users] super subroutine on old python versions

[Astrid Nikodem]

Hi all,

When I run a calculation using some of the old constraint routines (like 
fix_cartesian), I got for the initialization of it the following error 
message:

> Traceback (most recent call last):
>   File "test.py", line 19, in <module>
>     fg = fix_cartesian(1,mask=[1,0,1])
>   File ".../ase/constraints.py", line 336, in __init__
>     super(fix_cartesian, self).__init__(a, mask)
> TypeError: super() argument 1 must be type, not classobj

The same appears at the super statement in the Turbomole calculator 
wrapper, when for the first time set_atoms is called. This seems to be a 
problem with older python versions (I use 2.5.2 and 2.6.4), which have a 
different default class than the newer ones.

Thus if I explicitly make the parent class an object the errors 
disappeared. This would be the FixConstraint class for the constraint 
routines and the Calculator class for Turbomole.

Best wishes,
A. Nikodem



diff -rN -u old-python-3.5.0/ase/constraints.py 
new-python-3.5.0/ase/constraints.py
--- old-python-3.5.0/ase/constraints.py 2011-08-11 16:11:54.000000000 +0200
+++ new-python-3.5.0/ase/constraints.py 2011-08-11 16:11:54.000000000 +0200
@@ -22,7 +22,7 @@
          start = s.start
      return enumerate(range(start, s.stop, step))

-class FixConstraint:
+class FixConstraint(object):
      """Base class for classes that fix one or more atoms in some way."""

      def index_shuffle(self, ind):

diff -rN -u old-python-3.5.0/ase/calculators/general.py 
new-python-3.5.0/ase/calculators/general.py
--- old-python-3.5.0/ase/calculators/general.py 2011-08-11 
16:11:54.000000000 +0200
+++ new-python-3.5.0/ase/calculators/general.py 2011-08-11 
16:11:54.000000000 +0200
@@ -1,5 +1,5 @@

-class Calculator:
+class Calculator(object):
      def __init__(self):
          return