Draft: Adds KIM model energy unit selection
This enables the selection of the 6 KIM API energy unit types (which may or may not be supported for each model) in FIELD like so
kim_init TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_001 eV # Selects eV
kim_init TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_001 # by default tries DL_POLY internal units
As per the KIM Fortran API there are a few supported energy units (individual models may not support all). Currently DL_POLY only use the equivalent for our internal units.
The available units are
kim_energy_unit_amu_a2_per_ps2
kim_energy_unit_erg
kim_energy_unit_ev
kim_energy_unit_hartree
kim_energy_unit_j
kim_energy_unit_kcal_mol
Which we should make available for selection in FIELD. As a use case consider #2121 which need electron volts.
This should be a simple matter of constant conversion factors being selected (I think?). Currently this must happen in kim_cutoff
which is called from the kim_init
directive in FIELD.