[ase-users] ase-db calculator interface

[Marcin Dulak]

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
>
>
>
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