[ase-users] let calculator just generate input files

[Ask Hjorth Larsen]

Am Fr., 16. Aug. 2019 um 16:34 Uhr schrieb Ask Hjorth Larsen
<asklarsen at gmail.com>:
>
> Hi,
>
> Am Fr., 16. Aug. 2019 um 13:08 Uhr schrieb Johannes Wagner via
> ase-users <ase-users at listserv.fysik.dtu.dk>:
> >
> > Hi all!
> >
> > maybe I missed it in the docs, but is there a way to let my calc object
> > just generate the input files but don't run the calculator executable?
> >
> > what I am trying to do is to generate several folders with ready to go
> > calculations but give those to the LSF of our cluster, let them run and
> > give the results back to ase.
> >
> > all the best and a have good weekend!
>
> Many calculators allow this in one way or another, but it is not
> standardized.  So it really depends on the calculator.
>
> I imagine the best option way is to implement it as an IO format like
> write(..., format='espresso-out') in case someone wants to do this for
> a few calculators.

I should also mention calc.write_input(atoms, ...) of course.

Best regards
Ask

>
> Best regards
> Ask
>
> >
> > --
> > Dr rer nat Johannes Wagner
> >
> > Section 3.6
> > Chemistry and Physics of Earth Materials
> > Helmholtz-Zentrum Potsdam
> > Deutsches GeoForschungsZentrum - GFZ
> > Telegrafenberg, D-14473 Potsdam
> > Germany
> >
> > Tel +49(0)331-288-27558
> > D225
> >
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