The following potential file
@COORDINATES
3
AA
O 18.30000000 13.14400000 8.37500000
H 19.08700000 12.52900000 8.26000000
H 17.96500000 12.81500000 9.21300000
@MULTIPOLES
ORDER 0
3
1 -0.83400000
2 0.41700000
3 0.41700000
EXCLISTS
3 3
1 2 3
2 1 3
3 1 2
gives rise to a crash when the above is read like
>>> from pepytools import Potential as P
>>> P.from_file('test.pot')
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/work/sdujk/cstein/Programs/pepytools-0.2.0/lib64/python2.7/site-packages/pepytools/potential.py", line 60, in from_file
a.polarizabilities = p
File "/work/sdujk/cstein/Programs/pepytools-0.2.0/lib64/python2.7/site-packages/pepytools/potential.py", line 194, in setPolarizabilities
if len(polarizabilities) != self.nsites:
TypeError: object of type 'NoneType' has no len()
The following potential file
gives rise to a crash when the above is read like