[ase-users] ase-db calculator interface

[John Kitchin]

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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