iodata
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Add load & dump functions for atomic basis set definitions
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.
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.
I agree, it can go in IOData too. I'll make some amendments to #41.
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.