Hi,
First of all, thank you for developing such a great tool.
After following the installation steps, I tried running my script
apptainer run --nv rf_se3_diffusion.sif -u path-to/run_inference.py inference.output_prefix=rfdaa inference.input_pdb=path-to/active_site_FAH_2.pdb contigmap.contigs=['10-25,A110-114,5-30,A155-156,5-30,A219-219,5-30,A280-280,10-25'] inference.ligand=FAH inference.num_designs=20 inference.design_startnum=0 diffuser.T=100
I would get the error:
[Errno 2] No such file or directory: run_inference.py ; even if the file run_inference.py was in the correct directory.
Using -B 'pwd' solved the issue:
apptainer run -B 'pwd' --nv rf_se3_diffusion.sif -u path-to/run_inference.py inference.output_prefix=rfdaa inference.input_pdb=path-to/active_site_FAH_2.pdb contigmap.contigs=['10-25,A110-114,5-30,A155-156,5-30,A219-219,5-30,A280-280,10-25'] inference.ligand=FAH inference.num_designs=20 inference.design_startnum=0 diffuser.T=100
But now I get the error:
[Errno 2] No such file or directory: path-to/active_site_FAH_2.pdb
Once again, active_site_FAH_2.pdb is in the correct directory. I tried using the full path from ~/home and it still gives the same error.
Any help would be kindly appreciated :)
Hi,
First of all, thank you for developing such a great tool.
After following the installation steps, I tried running my script
apptainer run --nv rf_se3_diffusion.sif -u path-to/run_inference.py inference.output_prefix=rfdaa inference.input_pdb=path-to/active_site_FAH_2.pdb contigmap.contigs=['10-25,A110-114,5-30,A155-156,5-30,A219-219,5-30,A280-280,10-25'] inference.ligand=FAH inference.num_designs=20 inference.design_startnum=0 diffuser.T=100
I would get the error:
[Errno 2] No such file or directory: run_inference.py ; even if the file run_inference.py was in the correct directory.
Using -B 'pwd' solved the issue:
apptainer run -B 'pwd' --nv rf_se3_diffusion.sif -u path-to/run_inference.py inference.output_prefix=rfdaa inference.input_pdb=path-to/active_site_FAH_2.pdb contigmap.contigs=['10-25,A110-114,5-30,A155-156,5-30,A219-219,5-30,A280-280,10-25'] inference.ligand=FAH inference.num_designs=20 inference.design_startnum=0 diffuser.T=100
But now I get the error:
[Errno 2] No such file or directory: path-to/active_site_FAH_2.pdb
Once again, active_site_FAH_2.pdb is in the correct directory. I tried using the full path from ~/home and it still gives the same error.
Any help would be kindly appreciated :)