[ase-users] jacapo path error?

[Sharon H Chou]

John - thank you for helping me trouble shoot! 

This might be related to my previous jacapo error... I ran the script
below:

#!/usr/bin/env python
from ase.lattice.surface import *
from ase.calculators.jacapo import *

slab = fcc111('Al', size=(2,2,3), vacuum=10.0)
slab.center()

calc = Jacapo('3.2.1-Al-norelax.nc',
              pw=300,
              kpts=(2,2,1),
              atoms=slab)

print slab.get_potential_energy()
print slab.get_forces()

and I got the error below:

Traceback (most recent call last):
  File "Al_3layers.py", line 13, in <module>
    print slab.get_potential_energy()
  File "/usr/lib/python2.6/dist-packages/ase/atoms.py", line 494, in
get_potential_energy
    return self.calc.get_potential_energy(self)
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2180, in get_potential_energy
    self.calculate()
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2614, in calculate
    nelectrons = self.get_valence()
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2474, in get_valence
    fullpsp = os.path.join(dacapopath, psp)
  File "/usr/lib/python2.6/posixpath.py", line 67, in join
    elif path == '' or path.endswith('/'):
AttributeError: 'NoneType' object has no attribute 'endswith'

How do I make sure dacapo.run is in the path, if that is actually the
issue? Thank you for your help!