[ase-users] LAMMPS in ASE

[Noam Bernstein]

> 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


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|U.S. NAVAL|
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LABORATORY
Noam Bernstein, Ph.D.
Center for Materials Physics and Technology
U.S. Naval Research Laboratory
T +1 202 404 8628  F +1 202 404 7546
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