May run trfold_relax.sh out of slurm possible?

[DaHenz]

May you be so kind as to provide another version of trfold_relax.sh for local workstations without Slurm. Or simply any tips to modify the script to jump from submitting jobs by sbatch. Thanks for any productive replies!

[mdamgaard-biolib]

Quick disclaimer, I am not affiliated with RFDesign but had this same problem.

When looking at the trfold_relax.sh script it seems to just setup SLURM to run the trfold_relax.py script like so:

$DIR/RosettaTR/trfold_relax.py $roll -sg 7,3 $NPZ $PDB $outdir/$f.pdb

Where $NPZ and $PDB specifies output paths of an npz file and the relaxed PDB. $DIR refers to the scripts dir in the repo.

You are able to just run the python script above and not worry about all of the SLURM and sbatch code in the bash file.

The trfold_relax.py script is this file: https://github.com/RosettaCommons/RFDesign/blob/main/scripts/RosettaTR/trfold_relax.py

It is referred to in trfold_relax.sh in this line: https://github.com/RosettaCommons/RFDesign/blob/e380831c91141c7625d8db5601ebe712b1182b85/scripts/trfold_relax.sh#L39