Regarding Workchain Not Executing After Modification

New to AiiDA
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1

Hi everyone,

I was designing some workchains for my VASP calculations, and what I noticed was that every time I changed something and restarted the daemon, it still seemed to execute an older version of the script. Am I supposed to do something apart from restarting the daemon?

Thank you,
Rushik

2

AFAIK, restarting the daemon should pick up the latest version of your module. A few things to check:

  • Make sure your package is installed in editable mode (pip install -e .), and double-check that the installed path is actually pointing to the source files you’re editing.

  • You might want to clear any cached files (e.g., __pycache__ folders) in the package. Not likely the root cause, but worth trying.

If that doesn’t help:

  • Which version of AiiDA are you using?

  • Are you running verdi daemon restart? In some versions, it’s more reliable to use verdi daemon stop followed by verdi daemon start. The behavior changed in certain versions of aiida-core (I don’t remember exactly when).

3

I would also like to mention to check for any rogue daemons that might be lurking. I’ve had this issue several times where I’m working on the supercomputer and I forget to shut down my daemons. I then get logged into another login node and start up some daemons. The old daemons are still running on the other login node and will sometimes execute the jobs.

4

The first part, I think I am doing correctly and I am also deleting cached files. For the version, I am using, aiida 2.6.3 and I mostly do verdi daemon restart.

5

I think this might be an issue then, how do you remove the daemons from other login nodes then?

6

This is the script I’m using on my server. You’ll have to modify it based on how your server is configured.

#!/usr/bin/env python3
import os
import subprocess


def main():

    # Get a list of login nodes
    nodes = [x.split(':')[0][1:] for x in subprocess.check_output(['pdsh', '-g', '-login', 'uptime']).decode('utf-8').split('\n')]

    for node in nodes[:-1]:
        print(node)
        for item in subprocess.check_output(['ssh', node, 'ps', '-x', '|', 'grep', 'verdi']).decode().split('\n'):
            print(item)


if __name__ == "__main__":
    main()

It will print out the name of the node and any line in the return that has verdi included. I then go in by hand and kill the workers but that could be automated if you wanted as well.