Summary

It would be great to have an ASE compatible calculator. This would also simplify the implementation in atomistics as it is done in pyiron/atomistics#413

Detailed Description

The main properties to calculate are the energies and forces. ASE internally calls a calculate() function, which sets self.results["energy"] and self.results["forces"].

Something similar was already tired in https://gitlab.com/ase/ase/-/merge_requests/2657 but I guess with the new interface of the sphinx_parser package it should be a lot simpler.

I think it would be sufficient to provide the Sphinx calculator as part of the sphinx_parser package, no need to open a pull request with ASE, as I am not sure how open they are to adding new dependencies.

Further Information, Files, and Links

Some general documentation on how to add new ASE calculators:

• https://wiki.fysik.dtu.dk/ase/development/calculators.html