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pyiron / pysqa

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
https://pysqa.readthedocs.io
BSD 3-Clause "New" or "Revised" License
22 stars 7 forks source link

[documentation] Update the documentation to explain the remote setup in more detail #264

Open jan-janssen opened 8 months ago

jan-janssen commented 8 months ago

The recent pull requests added a lot of functionality to the remote access, this still needs to be documented. Unfortunately, the remote functionality currently only works in combination with pyiron_base so this also requires some additional generalisation.

jan-janssen commented 6 months ago

Debug the remote submission:

from pysqa.queueadapter import QueueAdapter
qa = QueueAdapter(directory="~/.queues")
qa._adapter._execute_remote_command("python --version”)
>>> Python 3.11.8

Additional commands for debugging:

qa._adapter._execute_remote_command(“squeue”)

If the command is not available but it is accessible on the command line, then this might be an issue with the environment:

qa._adapter._execute_remote_command(“which squeue”)

Compare the remote submitted command to the corresponding shell command:

which squeue

For further debugging you can also print the whole environment:

qa._adapter._execute_remote_command(“env”)
jan-janssen commented 1 week ago

Not only for the remote setup but also for the default setup the use of if statements in the jinja template files is not so intuitive for new users. This should be explained in a bit more detail to help new users to get started.