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

Wed, 06 Mar 2024 13:00:43 -0800 

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

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