Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add load & dump functions for atomic basis set definitions #61

Open
tovrstra opened this issue Mar 26, 2019 · 3 comments
Open

Add load & dump functions for atomic basis set definitions #61

tovrstra opened this issue Mar 26, 2019 · 3 comments

Comments

@tovrstra
Copy link
Member

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.

@PaulWAyers
Copy link
Member

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.

@tovrstra
Copy link
Member Author

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

@PaulWAyers
Copy link
Member

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants