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User:Ppomorsk/AiiDA: Difference between revisions
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In AiiDA, set up a "computer" to use the desired cluster, using one of the [[Automation_in_the_context_of_multifactor_authentication#Automation_nodes_for_each_cluster| cluster robot nodes]] as hostname. Specify the SSH key defined above as the one to be used. | In AiiDA, set up a "computer" to use the desired cluster, using one of the [[Automation_in_the_context_of_multifactor_authentication#Automation_nodes_for_each_cluster| cluster robot nodes]] as hostname. Specify the SSH key defined above as the one to be used. | ||
== Setup on cluster == | |||
You may need to install the software you wish to run on the cluster. Instructions will differ depending on which computational package you wish to use. You may need to specify the location on the software when you create AiiDA "code". | |||
Make sure the working directory specified when you created the "computer" in AiiDA to be used for connecting to the cluster exists. | |||
Specify the default account for the jobs to run under, by adding to your .bashrc lines like (change someuser to the actual user name that matches the account you are running under) | |||
export SLURM_ACCOUNT=def-someuser | |||
export SBATCH_ACCOUNT=$SLURM_ACCOUNT | |||
You may also need to add this line to your .bashrc in order to get the script working. | |||
source /etc/profile | |||
== Debugging == | |||
The script has been tested for a basic AiiDA job, but it may run into trouble for more complicated workflows. Please consult with Alliance staff if you run into any difficulties. | |||