Command line interface

To help run calculations, analysis, and the application, we provide the ml_peg command line tool, which is installed with the package. This provides the following commands:

ml_peg app
ml_peg calc
ml_peg analyse
ml_peg download
ml_peg list

For example, to run the X23 test with mace-mp-0a and orb-v3-consv-inf-omat, you can run:

ml_peg calc --test X23 --models mace-mp-0a,orb-v3-consv-inf-omat

A description of each subcommand, as well as valid options, can be listed using the --help option. For example:

ml_peg calc --help

The ml_peg list command provides a further set of subcommands:

ml_peg list calcs
ml_peg list analysis
ml_peg list app
ml_peg list models

which list the available tests and categories that may be run for ml_peg calc, ml_peg analyse and ml_peg app, and the MLIPs that these can be run for.