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julie-forman-kay-lab / IDPConformerGenerator

Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
https://idpconformergenerator.readthedocs.io/
Apache License 2.0
19 stars 6 forks source link

(FEATURE) UX Optimizations for SLURM HPC Management #202

Closed menoliu closed 2 years ago

menoliu commented 2 years ago

Generates shell scripts and manages output files on HPC easier. Better option than re-doing the multi-processing algorithm.

Edit: integrating shortcuts for sequences and substitutions (further implementation of these shortcuts into build and other sub-clients) should be in another PR.

joaomcteixeira commented 2 years ago

@menoliu I made small corrections to your scripts. Can you please test it to see if everything works? If everything works, I am okay to merge it. :+1: Nice job! Note that, despite this is a feature, the merge is just a patch because we are in version 0 still. So, no need to any special tag in the merge commit message.

menoliu commented 2 years ago

@joaomcteixeira Amazed at how well sethpc works, will make my life easier in the future. Merge also works with no issues. The reason I had \\ in sethpc and merge is so when it prints to console, it will have a single \. Cheers!

joaomcteixeira commented 2 years ago

it does have now, doesn't it? /? Congrats to you for implementing it :wink: