Re: [SIESTA-L] << SIESTA workflows systems >>

[Nick Papior]

Hi Camps,

I answered this here:
https://urldefense.com/v3/__https://mattermodeling.stackexchange.com/questions/12525/better-siesta-workflows-system__;!!D9dNQwwGXtA!RWrxZFGKJWOZ8ctQOqm5xNu4uLBq4jJbEsHb4oO6F3frBvWox134brbqZH3Oztkn93T9SXQa-Ke3uiBrgw$
 

Thanks!

Den ons. 6. mar. 2024 kl. 22.00 skrev I. Camps :

> Hello,
>
> Normally, I run all my SIESTA calculations manually and then go to
> post-processing the results, also manually.
>
> I would like to know which of the tools below is "better" (more complete?)
> in order to make a more efficient use of time when using SIESTA.
>
>- Atomic Simulation Environment (
>
> https://urldefense.com/v3/__https://wiki.fysik.dtu.dk/ase/index.html__;!!D9dNQwwGXtA!RWrxZFGKJWOZ8ctQOqm5xNu4uLBq4jJbEsHb4oO6F3frBvWox134brbqZH3Oztkn93T9SXQa-Ke0vufSOQ$
>  
>
> 
>)
>- AiiDA 
> (https://urldefense.com/v3/__https://www.aiida.net/index.html__;!!D9dNQwwGXtA!RWrxZFGKJWOZ8ctQOqm5xNu4uLBq4jJbEsHb4oO6F3frBvWox134brbqZH3Oztkn93T9SXQa-KdPAFe12g$
>  
>
> 
>)
>- SISL 
> (https://urldefense.com/v3/__https://zerothi.github.io/sisl/__;!!D9dNQwwGXtA!RWrxZFGKJWOZ8ctQOqm5xNu4uLBq4jJbEsHb4oO6F3frBvWox134brbqZH3Oztkn93T9SXQa-KdwM-ODQg$
>  
>
> 
>)
>
>
> []'s,
> Camps
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence 
> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!RWrxZFGKJWOZ8ctQOqm5xNu4uLBq4jJbEsHb4oO6F3frBvWox134brbqZH3Oztkn93T9SXQa-KfaKOAk3w$
>  )
>


-- 
Kind regards Nick

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

[SIESTA-L] << SIESTA workflows systems >>

[I. Camps]

Hello,

Normally, I run all my SIESTA calculations manually and then go to
post-processing the results, also manually.

I would like to know which of the tools below is "better" (more complete?)
in order to make a more efficient use of time when using SIESTA.

   - Atomic Simulation Environment 
(https://urldefense.com/v3/__https://wiki.fysik.dtu.dk/ase/index.html__;!!D9dNQwwGXtA!VOGt5kWpn38naMamN5vxacrTLjXzrNYdt0gtGFQ0EGeJmjEtgFT3DtAW0bO9FZkpuDXl_S0UzN5v$
 
   )
   - AiiDA 
(https://urldefense.com/v3/__https://www.aiida.net/index.html__;!!D9dNQwwGXtA!VOGt5kWpn38naMamN5vxacrTLjXzrNYdt0gtGFQ0EGeJmjEtgFT3DtAW0bO9FZkpuDXl_YxLsIYn$
 )
   - SISL 
(https://urldefense.com/v3/__https://zerothi.github.io/sisl/__;!!D9dNQwwGXtA!VOGt5kWpn38naMamN5vxacrTLjXzrNYdt0gtGFQ0EGeJmjEtgFT3DtAW0bO9FZkpuDXl_VWm39bn$
 )


[]'s,
Camps

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)