Custom parameter TOML in ASE integration

[ericmates]

Hi all,

I was wondering if, similarly to the --param option in tblite run, there is a way of specifying a custom parametrization file for single point calculations in the ASE integration. I'm trying to use the GFN1(Si)-xTB parameters without having to recompile.

Thank you for all the support!!

[awvwgk]

There are C bindings available for building the data structure, see https://tblite.readthedocs.io/en/latest/api/c.html#table-data-structure, which can be used to load it via the API when constructing a calculator. I haven't implemented an equivalent mechanism in Python to map a dict to the table data structure. This seems like the preferred way to me since it allows parsing in Python and passing the data structure via C to Fortran.

An alternative might be to pass the file to Fortran and read it internally using the same TOML Fortran routines as tblite run, however than the intermediate data structure would be completely opaque in Python.

[omololuakinojo]

Good day.
Thank you for the nice work with TBLITE.
I wanted to know if you have the Python equivalent of this?
Like the OP mentioned, I would also like to use GFN in ASE but with my own GFN parameters.
Could you guide me on how to do this (in ASE) without re-compiling the code?

Thank you very much.

Omololu