Singularity with Relion integration

[Jason-vR]

Hi,

I suffer from a lack of permission on our GPU cluster so opted to go for the singularity Topaz container as a way to access the Relion integration. Thank you for this option, it is a fantastic way to quickly port complex package to our various compute resources.

I have it running now but had to add a new flag to make the container (singularity pull shub://nysbc/topaz) start in the current directory i.e, from where it is launched by run_topaz_train.py.

I am no containerisation expert but I think the runscript may need to be changed to default to CWD. Also, I didn't need to bind-in the system folders as they are accessible anyway.

Here is the successful command that I now reference as --topaz_path in Relion's External job:

"singularity run --nv --home $PWD topaz_latest.sif"

The quotes are needed to pass the full command.

I am not sure how much of this is down to our system configuration but thought it might help anyone else going the singularity route.

Jason

[tbepler]

@alexjnoble can you check on this to see if we should update the main singularity build here?