[ase-users] Implementing our own calculator

[Ask Hjorth Larsen]

Hi!

2018-01-25 19:59 GMT+01:00 Phani Motamarri via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi,
>
> We have a in-house DFT code based on real-space basis and we would like to
> link it  to the Atomic Simulation environment to conduct MD simulations and
> other routine stuff like plotting bandstructures, density of states and so
> on. I am new to ASE and I am wondering if someone could give me a few
> pointers to implement a new calculator(our in-house DFT code) which can link
> to ASE code.

First decide whether you want to communicate with the DFT code using
files or something more advanced (e.g. pipes).

You can then subclass the Calculator or FileIOCalculator and implement
the requisite methods.

ase.calculators.emt <-- simple example of Calculator
ase.calculators.espresso <-- simple example of FileIOCalculator

Best regards
Ask


>
> Thanks and Regards
> Phani
>
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