User:Ppomorsk/AiiDA: Difference between revisions

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= General =
This draft now moved to [[AiiDA]] article page.
 
[https://www.aiida.net/ AiiDA] is an open-source Python tool to help researchers with automating and reproducing the complex workflows associated with modern computational science.  Numerous plugins exist to integrate AiiDA with common computational packages, particularly in the field of computational chemistry (see list of available [https://aiidateam.github.io/aiida-registry/ plugins] ). 
 
Typically AiiDA will run on user's personal computer, a lab workstation, or a virtual machine in the cloud.  From there the user can have AiiDA submit jobs to clusters.
 
To do this, AiiDA must be able to make many SSH connections to the clusters autonomously.  This becomes a problem on clusters which require interactive [[Multifactor authentication|Multifactor authentication (MFA)]].  The implementation of MFA support in AiiDA is still under development.
 
= [[Automation in the context of multifactor authentication]] =
 
To allow AiiDA and other similar software to connect to Alliance clusters, we have set up so-called [[Automation_in_the_context_of_multifactor_authentication#Automation_nodes_for_each_cluster|robot nodes]] on each cluster.  These allow SSH connections without MFA, subject to restrictions.
 
= Instructions on using AiiDA with Alliance clusters robot nodes =
 
These instructions assume the reader is already familiar with how AiiDA works.
 
The first step is to upload the public SSH key to enable access.  Generate this key on the machine which will be running AiiDA.
 
The uploaded key needs to specify the IP address that will be used to connect, as well as the working directory that AiiDA will be using (specified during AiiDA "computer setup" stage).

Latest revision as of 19:17, 10 May 2024

This draft now moved to AiiDA article page.

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