[ase-users] let calculator just generate input files

[Ask Hjorth Larsen]

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.

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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