[QE-users] Scripted use of kpoints.x

[Paolo Giannozzi]

On 18/06/2022 07:07, Blair, Erik wrote:

> I want to use kpoints.x in a scripted manner. Is this possible?

it depends upon what you need by "scripted manner". kpoints.x is a 
simple code that reads some data from standard input and produces some 
data on output and in a data file. As long as this is all you need, yes, 
it can be used in a script. If however you are looking for an 
interactive or more fine-grained control over what kpoints.x does, you 
have to modify the code or to interface it with a scripting language, 
presumably.

Paolo

> I saw a post from Giovanni Cantele explaining to Rajender that it may be 
> run interactively, but I want more automation.
> 
> https://lists.quantum-espresso.org/pipermail/users/2019-July/043092.html 
> <https://lists.quantum-espresso.org/pipermail/users/2019-July/043092.html>
> 
> Thank you in advance for any help you can offer.
> 
> Kind regards,
> 
> Erik Blair
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222