Running VFVS-2 with slurm and old ligand format

Hi y’all,

I tried to run the latest VFVS-2 branch with slurm. After submitting jobs, I get a FileNotFoundError when using an older VF1 ligand library (from Enamine-REAL-2018q12_isomers.pdbqt).
Has anyone successfully run the VFVS-2 code with slurm and the REAL-2018q12 tranches? I don’t have access to the real-space-2022q12 libraries yet, that is why I am trying with slurm and the older libraries.

Any help is much appreciated. Thanks!

Oliv

Error in /VirtualFlow/VFVS-vfvs-2/workflow/workunits/1/803_0.err:
File “/VirtualFlow/VFVS-vfvs-2/tools/./templates/vfvs_run.py”, line 157, in downloader
shutil.copyfile(Path(item[‘collection’][‘sharedfs_path’]), item[‘local_path’])
File “/miniconda3/lib/python3.10/shutil.py”, line 254, in copyfile
with open(src, ‘rb’) as fsrc:
FileNotFoundError: [Errno 2] No such file or directory: ‘/VirtualFlow/VFVS-vfvs-2/input-files/ligand-library/GACAAF/00000.tar.gz’

hey @oeidam, I am also facing the same issue. Are you able to resolve it?

Hi Haroon,
No, I was not able to resolve it. I spent about one day debugging and rewriting code, then I gave up.
I decided to wait until VFVS-2 is fully baked and released which will hopefully happen soon.
Best, Oliv