Add support to run benchmark script to load from aselmdb file

[jmusiel]

Change the run_benchmarks script to load from aselmdb files

Tested this change and it works, however this change overwrites the old functionality of loading from cifs.

If you want me to add a new script, or modify this to be backwards compatible and use either/or loading, let me know how you would like this handled.

[sid-betalol]

Hi @jmusiel! Thanks for adding this feature. Right now, we’re able to choose the source of input files using the command line.

See lines 828-834 in run_benchmarks.py:

parser.add_argument(
    "--cifs",
    help="Path to text file containing CIF file paths OR directory containing CIF files",
)
parser.add_argument(
    "--csv", help="Path to CSV file containing structures in LeMatStructs column"
)

And we raise an error if the input is not provided in the desired file formats (see lines 867-870):

if not args.cifs and not args.csv:
    parser.error("Either --cifs or --csv must be provided")
if args.cifs and args.csv:
    parser.error("Only one of --cifs or --csv can be provided")

Would it be possible to similarly extend the benchmark script to support loading from an .aselmdb file as an additional option for backwards compatibility, instead of overwriting the existing options?

Thanks!