AiiDA temp profile in shell and Jupyter-notebook

[superstar54]

PR from AiiDA coding week.

Idea

One way to get people started with AiiDA is by offering a services-free option: i.e. just running codes with AiiDA:

1. Without RabbitMQ: i.e. just running in the Python session.
2. Without PostgreSQL: i.e. a temporary database (in memory or persistent sqlite)

Implementation: AiiDA temp profile

This PR provides the services-free option for using AiiDA. This will create a temporary profile to:

• use the in-memory sqlite
• no RabbitMQ, and process backend set to null, a polling-mechanism is used to check the state of the process.

In the following two places:

• Interactive terminal. Added an option standalone to verdi shell.

verdi shell --temp

• Jupyter-notebook. Add a standalone parameter for the aiida command.

%load_ext aiida
aiida temp

• #TODO add verdi run --temp

To improve

When the user runs the process use submit, it outputs AssertionError: runner does not have a persister. This may make user confuse. Better to

• disable the submit function in a temp profile.

[chrisjsewell]

as discussed, standalone may be a bit unclear on its behaviour and/or at least the help message should be improved

[superstar54]

Thanks! I changed it to temp and updated the help message.

[unkcpz]

Hi @superstar54, thanks for the PR, this one uses sqlite, correct? So it goes after #6023?

[superstar54]

Hi @superstar54, thanks for the PR, this one uses sqlite, correct? So it goes after #6023?

The PR uses the SqliteTempBackend, which is already in the aiida-core. I will list all the backends, and we can discuss which one to use in the meeting afternoon.

[sphuber]

With us moving towards supporting profiles that don't require any services, I think it might be easier and more consistent to just encourage people use that (e.g. the proposed verdi blitz to create an actual permanent profile that can store data). They can then use that profile as normal with any verdi commands and in interactive notebooks. I think that would be a better approach than implementing temporary profile support in various places. Do you agree @superstar54 ?