Update colabdesign_utils.py to allow safe parallel execution

[mmb78]

MODIFICATION FOR PARALLEL EXECUTION

Minimal changes from v1.5.1 to allow safe execution as a SLURM job array.

[leodeals]

First of all. Thanks for this super cool tool and thanks for this change. The 3-day limit on our cluster has reduced the amount of valid designs we can achieved. I will try this slurm safe option on our cluster soon. Just to be clear, can I just replace the colabdesign_utils.py file in my installation folder? Or should I reinstall from scratch?

[mmb78]

You'd need to replace all three scripts:
bindcraft.py; colabdesign_utils.py; generic_utils.py
There are 3 pull requests from me ... I don't think Martin added those changes to the main branch.

[leodeals]

You'd need to replace all three scripts: bindcraft.py; colabdesign_utils.py; generic_utils.py There are 3 pull requests from me ... I don't think Martin added those changes to the main branch.

Thanks!

[leodeals]

I have been running your slurm safe scripts in our cluster, for 3 separate designs, and it is working fine. Thanks!
FYI, this is in a containerized installation and all I had to do to do was to replace the 3 files you changed and update the container with the filelock module.

[mmb78]

Happy to hear that it works!