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snurr-group / mofid

A system for rapid identification and analysis of metal-organic frameworks
https://snurr-group.github.io/mofid/
GNU General Public License v2.0
42 stars 24 forks source link

Cleaning up folders #3

Closed Andrew-S-Rosen closed 5 years ago

Andrew-S-Rosen commented 5 years ago

The scripts folder is a bit messy, and I'm not really sure what's going on to be honest. For instance, what is submit.job? It's a PBS script but seems kind of out of place. Also, import_emscripten.sh is hard-coded to a bunch of your paths, and so on. I've taken care of the files in the HPC folder. I now have separate directories for Moab and Slurm schedulers. In case you're curious, there is no need for the analogue to the Moab -v directive in Slurm. By default, Slurm passes all environment variables to the running job, so you just have to export each variable before job submission.

You also may want to clean up the Resources folder (i.e. adding some stuff to your .gitignore). For instance, I don't think we need a .docx and .pdf about Materials Studio or a zip file of kekule. But you make the judgment call for what to remove from the repo.

Andrew-S-Rosen commented 5 years ago

And same for the /R folder and corresponding files.

Andrew-S-Rosen commented 5 years ago

We can probably close this if you'd like.

bbucior commented 5 years ago

Thanks. On second thought, I'll keep this open until I'm happy with /Analysis/README.md