[ase-users] ASE + LAMMPS

[Marcin Dulak]

Hi,

On 02/21/13 20:16, Adam Cadien wrote:
> 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))
I would recommend to try the trunk first.
Hopefully someone who who is familiar with lammps will be able to help here.
I think there are no lammps tests in ASE, so there is little chance that 
the interface is working.
Olga provided some details how lammps could be tested (with ase command 
line)
https://listserv.fysik.dtu.dk/pipermail/ase-users/2012-April/001369.html
but we need someone with lammps installed who will test and commit the 
tests.
>
> 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.
could it be due to the fact that python-ase is available also as a part 
of 12.10 distribution?
Still i think Ask released the last 3.6.0.2515 release so there should 
be no differences.
>
> 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?
$ cat /usr/lib/python2.7/dist-packages/ase/svnversion.py
svnversion = "2515"
python -c "from ase.version import version; print version"
3.6.0.2515

Best regards,

Marcin

>
> -AdamC
>
>
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> ase-users at listserv.fysik.dtu.dk
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-- 
***********************************
  
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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