How to initiate AiiDA without root permission on a cloud computing

New to AiiDA
1

Hi,

We installed AiiDA v2.1.2 on the super clound computing service on “Beijing super cloud computing center”(https://cloud.blsc.cn/ ). But we do not have the root account permission, thus no ‘sudo’ password that the initiation of the software needs. So the question is, can we use the super cloud computing account for AiiDA? If yes, how to pass the initiation process?

The code is here:

(aiida) [a0s000508@ln25%bscc-a test_aiida]$ verdi quicksetup
Report: enter ? for help.
Report: enter ! to ignore the default and set no value.
Profile name [quicksetup]: 
Email Address (for sharing data) [ygy11123@sina.com]: 
First name [Guoyu]: 
Last name [YANG]: 
Institution [JMU]: 
Trying to become 'postgres' user. You may be asked for your 'sudo' password.
[sudo] password for a0s000508: 

[sudo] password for a0s000508: 

[sudo] password for a0s000508: 

We trust you have received the usual lecture from the local System
Administrator. It usually boils down to these three things:

    #1) Respect the privacy of others.
    #2) Think before you type.
    #3) With great power comes great responsibility.

Sorry, try again.
Sorry, try again.
sudo: 3 incorrect password attempts

Unable to autodetect postgres setup.
Please provide PostgreSQL connection info:
postgres host [localhost]: 
postgres port [5432]: 
postgres super user [postgres]: 
database [template1]: 
postgres password of {dsn_new["user"]} []: 123
Trying to become 'postgres' user. You may be asked for your 'sudo' password.
[sudo] password for a0s000508: 

[sudo] password for a0s000508: 
[sudo] password for a0s000508: 

We trust you have received the usual lecture from the local System
Administrator. It usually boils down to these three things:

    #1) Respect the privacy of others.
    #2) Think before you type.
    #3) With great power comes great responsibility.

Sorry, try again.
Sorry, try again.
sudo: 3 incorrect password attempts

Unable to autodetect postgres setup.
Critical: failed to determine the PostgreSQL setup
(aiida) [a0s000508@ln25%bscc-a test_aiida]$

Many thanks~

Sincerely,
Dr. Guoyu Yang
Lecturer
Jimei Univ, School of Science, Digital Fujian Big Data Modeling and Intelligent Computing Institute
185 Yinjiang Rd.,
Jimei District, Xiamen,361021
Fujian, China
E-mail: 201961000100@jmu.edu.cn

2

Hi, a typical approach to use AiiDA with a cloud computing service is to not install AiiDA on the cluster itself, but on any other computer, for example your personal laptop or workstation where you do have sudo access. There you can then install AiiDA and create a profile. The cluster would then be configured as a remote computer in AiiDA and AiiDA will be able to submit jobs to it using SSH. This of course requires you to be able to login to the cluster using SSH with a passwordless key.

If this is still not an option and you have to run AiiDA directly on the cluster, then it would require PostgreSQL and RabbitMQ to be installed on the machine. Postgres could potentially be replaced with a SQLite database, but RabbitMQ is required. If Postgres is available on the cluster but you don’t have the rights to create new databases, you should ask the administrator to create a database account and database for you, and then use verdi setup instead. The verdi quicksetup command is trying to automatically create the database for you, but it requires sudo rights.

If you want to use SQLite, you should update to AiiDA v2.5.0 and follow the instructions here: https://github.com/aiidateam/aiida-core/blob/main/CHANGELOG.md#create-profiles-without-a-database-server
Note that SQLite is a lot less performant than PostgreSQL in the context of AiiDA, and is not really recommended for production work that expects a significant amount of calculations to be performed.

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