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:
Summary
It would be great to have an ASE compatible calculator. This would also simplify the implementation in
atomisticsas it is done in pyiron/atomistics#413Detailed Description
The main properties to calculate are the energies and forces. ASE internally calls a
calculate()function, which setsself.results["energy"]andself.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_parserpackage it should be a lot simpler.I think it would be sufficient to provide the Sphinx calculator as part of the
sphinx_parserpackage, 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: