[ase-users] LAMMPS in ASE

[Efrem Braun]

Changes documented. I added a test to the lammpslib calculator that shows
how a data file of arbitrary complexity can be read in. Hopefully it gets
merged into the code, or I get some feedback on how to improve it.

Efrem Braun

On Sat, Mar 17, 2018 at 7:57 AM, Noam Bernstein <noam.bernstein at nrl.navy.mil
> wrote:

> On Mar 16, 2018, at 10:30 PM, Efrem Braun <efrem.braun at berkeley.edu>
> wrote:
>
> I *think* I've actually gotten it figured out. The energy and forces I
> get out of ASE are the same as what I'm getting out of the direct LAMMPS
> simulation. I don't have the dynamics right yet because I don't have the
> masses set correctly in ASE, but I should be able to figure this out on
> Sunday. I'll shoot an update with some documentation then.
>
> I did need to make one small update to lammpslib.py to get this working
> (since I'm using create_atoms=False, which I guess hasn't been used much
> before), so I sent a pull request in for that.
>
>
> Good to hear.  If you ever need a solution that’s self contained, i.e.
> doesn’t rely on a data file, purely on information that’s in the ASE Atoms
> object, say something.
>
> Noam
>
> ____________
> |
> |
> |
> *U.S. NAVAL*
> |
> |
> _*RESEARCH*_
> |
> LABORATORY
>
> Noam Bernstein, Ph.D.
> Center for Materials Physics and Technology
> U.S. Naval Research Laboratory
> T +1 202 404 8628 <(202)%20404-8628>  F +1 202 404 7546 <(202)%20404-7546>
> https://www.nrl.navy.mil
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180319/f8da7595/attachment.html>