cc_staff
229
edits
User:Ppomorsk/AiiDA: Difference between revisions
Jump to navigation
Jump to search
→Instructions on using AiiDA with Alliance clusters robot nodes
| Line 15: | Line 15: | ||
These instructions assume the reader is already familiar with how AiiDA works. | 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. | == Set up SSH key == | ||
The first step is to [[SSH_Keys#Installing_your_key|upload the public SSH key]] to enable access to Alliance clusters. [[SSH_Keys#Generating_an_SSH_Key|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). If the IP of the machine running AiiDA changes, the user will need to upload a key with updated IP address. | 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). If the IP of the machine running AiiDA changes, the user will need to upload a key with updated IP address. | ||
It also needs to specify the location of the aiida_automate.sh script that will be used to manage the connection. | |||
restrict,from="206.158.1.23",command="/home/someusername/aiida_automate.sh /project/6000000/aiida_work_dir" ssh-ed25519 AAAAC3NzaC1lZDI1NTE5AAAAIHyIW8dNHKpNae6jKieIJW2LIagCPfHiT7yWSj/LXEvV | |||
== Set up automation script == | |||
The above key will run every SSH command coming in with that key through the aiida_automate.sh script. The user should download this script from [ZZZZZ] and put it in the location specified in the key. | |||
The file should be given execute permission, and should be made non-writeable for added security. | |||
chmod u+x aiida_automate.sh | |||
chmod u-w aiida_automate.sh | |||
This file should not be modified without consultation with Alliance staff. | |||
== Set up computer and code to use in AiiDA == | |||
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. | |||