[ase-users] [ase-developers] ASE calculator interface proposal

[Michael Walter]

2013/1/23 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>

> Hi!
>
> I wrote a proposal for how I think a good ASE calculator should behave.
> Please take a look:
>
> https://wiki.fysik.dtu.dk/ase/development/proposals/calculators.html
>
> All ASE calculators should behave similarly if there is no good reason
> for them not to. This should make it simpler for both users and
> developers. The goal is to have ASE calculators that share more code and
> are more uniform to use and test.  Also it should be a lot simpler for
> someone to write a new interface for his or her favourite DFT-code.
>
> The proposal is at an early stage - it currently contains a lot of open
> questions (there are 14 questions).  I'd like to hear your comments and
> your answers to the questions.  If you feel a responsibility for one or
> more of ASE's calculators then try to think about how the proposal will
> fit to "your" calculator.
>

The "standardization" is a very good idea !

I want to note, that up to now everything is very DFT (or electronic
structure) based. I think we should also include classical force field
calculators into our thinking. We already have calculators for ASAP,
GROMACS and LAMMPS, and lately also the extension to QM/MM that might add
more complexity.

Best,
Michael


>
> Jens Jørgen
>
>
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>



-- 
------------------------------------------
PD Dr Michael Walter
Address: Freiburger Materialforschungszentrum
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Tel.: +49 761 203 4758 and +49 761 203 7695
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email: Michael.Walter at fmf.uni-freiburg.de
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