[ase-users] ASE + LAMMPS

[Adam Cadien]

I forgot to mention the version installed from the default Ubuntu-12.10
repos was broken in the same way.

>From svnversion.py it looks like my version of ASE is "exportado"... I
think I will look for a different repo.  Thanks for the help Marcin.

Anyone working on the LAMMPS interface please contact me, I'd be happy to
help with the debugging or porting the LAMMPS interface over to the
lammps.py wrapper which would cut down on disk IO and speed things up a bit.

-AdamC




On Fri, Feb 22, 2013 at 3:18 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

>  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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>
>
>
> --
> ***********************************
>
> 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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