[ase-users] ASE + LAMMPS

[Adam Cadien]

I've got ASE running on one machine running Ubuntu 12.04, tested on many
examples with a couple of different calculators and everything works. I
grabbed the repo from here:

http://download.opensuse.org/repositories/home:/dtufys/xUbuntu_12.04/

On another machine I'm running Ubuntu 12.10 and I took the repo from here:

http://download.opensuse.org/repositories/home:/dtufys/xUbuntu_12.10/

However whenever I try to run example that requires the LAMMPS calculator I
get an error (relevant part of the traceback):

File "/usr/lib/python2.7/dist-packages/ase/calculators/lammps.py", line
253, in run
    self.write_lammps_in(lammps_in=fd, lammps_trj=lammps_trj,
lammps_data=lammps_data)
  File "/usr/lib/python2.7/dist-packages/ase/calculators/lammps.py", line
313, in write_lammps_in
    ('variable data_file string "%s"\n' % lammps_data))

So I poked around ase/dist-packages/ase/calculators/lammps.py and it seems
the version for 12.10 is considerably different from the 12.04 version.
 Sadly I don't have the time to fix this myself, so I figured I'd ping you
guys.

I'm running python2.7, I've set the LAMMPS_COMMAND properly and LAMMPS on
both machines works properly and have been tested thoroughly.  I'm
convinced the problem is with the ASE library, but let me know if you would
like any more info about my system setup.

Finally, since the ase.__version__  variable is not set how do you keep
track of which version of the ASE library is installed?

-AdamC
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