[ase-users] ase-db calculator interface

[John Kitchin]

Thanks Marcin. Now that I see this, I see I knew that once (
http://kitchingroup.cheme.cmu.edu/blog/2014/03/26/writing-VASP-calculations-to-ase-db-formats/)!


John

-----------------------------------
John Kitchin
Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu


On Wed, Oct 15, 2014 at 6:34 PM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
wrote:

>  Hi,
>
> i do this to the standard vasp interface for a single -point SCF:
>
> class Vasp(VaspORIG):
>     name = 'vasp'
>     def check_state(self, atoms): return []
>     def todict(self): return {}
>
> ...
>
>    e = atoms.get_potential_energy()
>    f = atoms.get_forces(apply_constraint=False)
>    atoms.calc.results = {'energy': e, 'forces': f}
>
> The same trick works for espresso and jacapo.
>
> Best regards,
>
> Marcin
>
>
>
> On 10/15/2014 10:47 PM, John Kitchin wrote:
>
> Hi,
>
>  Is the information a calculator needs to store to create entries in
> ase.db documented anywhere? We are adding vasp calculations to a db, but
> the entries do not have energy attributes, and I suppose it is because our
> vasp calculator is not ase.calculator compliant ;)
>
>  it looks like many other attributes are there, e.g. pbc, numbers, etc...
> but not energy and not forces.
>
>  Any hints? Thanks,
>
>  John
>
> -----------------------------------
> John Kitchin
> Professor
> Doherty Hall A207F
> Department of Chemical Engineering
> Carnegie Mellon University
> Pittsburgh, PA 15213
> 412-268-7803
> http://kitchingroup.cheme.cmu.edu
>
>
>
> _______________________________________________
> ase-users mailing listase-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
>
>
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