Workflow Skeleton:

example.py - drives workflow, contains most options and all calls to aimsprop

prep_molpro.py - prepares and submits molpro caspt2 calculations
    requires the following reference files:
        ref/IP/sbatch.sh - submit script
        ref/IP/cation.dat - molpro template for cation(s)
        ref/IP/neutral.dat - molpro template for neutral

get_molpro.py - obtains ionization potentials from molpro calculations (including unit conversions)
    requires knowledge of directory structure

prep_dyson.py - prepares and submits lightspeed fomo-casci dyson orbital calculations
    requires the following reference files:
        ref/dyson/sbatch.sh - submit script
        ref/dyson/dyson_fomo.py - lightspeed submission file

get_dyson.py - options dyson orbital norms from lightspeed output
    requires knowledge of directory structure



