Documentation on expected Slurm configuration

[DAlvGar]

Dear developpers,

thanks for all the hard work of putting all this together and releasing it opensource ;) I was wondering if you have any documentation regarding the expected slurm configuration and/or how to adjust the program for different settings? Eg. I have no partition named gpu. Could you also comment on which parts of the work need gpu and which don't? If I have a simple workstation with 1 gpu and 32 cores, could I still run the program? You can imagine I don't have a complex slurm set-up.
Any advice is very welcome!
Regards
Daniel

[RiesBen]

Hi @DAlvGar ,
so settings for the HPC configs are stored here: https://github.com/bigginlab/ABFE_workflow/blob/5619e0c2d735569725e9e39e7c565eacbd681cfd/src/abfe/template/cluster_configs/default_slurm_template.json

however the calculations are rather costly, I'm not sure if it is advisable to use the workflow on a local workstation :)