iodata icon indicating copy to clipboard operation
iodata copied to clipboard

Add load & dump functions for atomic basis set definitions

Open tovrstra opened this issue 5 years ago • 3 comments

This code was formerly present in HORTON2 in the module horton.gbasis.iobas. See https://github.com/theochem/horton/blob/master/horton/gbasis/iobas.py

The details should still be worked out:

  • Should we store such data also in the IOData object, or in its own class? In the latter case, how can we avoid code redundancy?
  • Which formats to support. Probably NWChem and Gaussian94 are sufficient?

Once this is in place, we it would require little code to construct molecular basis sets within IOData.

tovrstra avatar Mar 26 '19 19:03 tovrstra

I think we need to support one format from EMSL, supporting two is good too, and NWChem and Gaussian are good choices. As long as we are compatible with a basis set from the EMSL we should be fine....

I don't see any reason to not store directly into the IOData object, but I defer that judgement to those better-qualified to make it.

PaulWAyers avatar Mar 27 '19 02:03 PaulWAyers

I agree, it can go in IOData too. I'll make some amendments to #41.

tovrstra avatar Mar 27 '19 04:03 tovrstra

gbasis already reads in NWChem format. So we could take that over to iodata and get at least NWChem format. @wilhadams can say more about how this works and how the JSON schema also has basis-set support.

PaulWAyers avatar Jul 07 '20 17:07 PaulWAyers