Add Feng Bash Scripts and Slurm Scripts for NERSC

[smallfishabc]

Motivation

To prepare the training dataset, PDBs may need to be downloaded/processed from the existing dataset.

CoDNaS folder stores bash scripts to automatically obtain PDBs and calculate P(r) for different conformations of the same protein.

PDB70_NERSC folder stores slrum, bash and python scripts to clean downloaded PDB70 dataset and generate P(r) curve with NERSC.

How to test the behavior?

There is a REAME file in the CoDNaS folder to explain the usage of the scripts.

The slurm file in the PDB70_NERSC folder can be submitted to NERSC with SLURM command sbatch to run the script. 

We need to download and copy all scripts in PDB70_NERSC folder to the root directory of PDB70 database together with PDBs. 

We then need to mkdir for pdb/saxs_r/sequence under the root directory and then submit the job.

Checklist

We may need to combine the Python file under the PDB70_NERSC folder as a function of the metfish package.

[codecov]

Codecov Report

Attention: Patch coverage is 27.27273% with 8 lines in your changes are missing coverage. Please review.

❗ No coverage uploaded for pull request base (main@48207de). Click here to learn what that means.

Files	Patch %	Lines
src/metfish/utils.py	27.27%	8 Missing ⚠️

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[ajtritt]

Please rename Feng_bash_scripts to something more descriptive, and then move it and PDB70_NERSC into a new directory title scripts.

[smallfishabc]

Hi, the slurm and python scripts are ready to review.
The processed training/testing dataset is stored at /global/cfs/cdirs/m3513/metfish/PDB70_verB_fixed_data with a detailed readme file.
I will continue the data transfer from my scratch to this folder after the NERSC maintenance.