Adds optional integration with ALIGNN, to be used as worked developer example for how to add a new MLIP to janus-core.
One other thing to consider, which could affect this implementation/the example slightly (although it would be a separate PR), is if we want to standardise the input model.
Currently only device is standardised, but if we wanted to do the same for the path to the model (which may be useful/essential for aiida-mlip, @federicazanca?), it would be sensible to do it now, before adding further MLIPs.
ElliottKasoar
commented
1 month ago
Adds optional integration with ALIGNN, to be used as worked developer example for how to add a new MLIP to janus-core.
One other thing to consider, which could affect this implementation/the example slightly (although it would be a separate PR), is if we want to standardise the input model.
Currently only
deviceis standardised, but if we wanted to do the same for the path to the model (which may be useful/essential for aiida-mlip, @federicazanca?), it would be sensible to do it now, before adding further MLIPs.To do:
Depends on #195, so may need a minor rebase.