NIST dataset

[RichRick1]

When I'm trying to load energy for the hydrogen (and lithium) ion(s), and None type is returned:

Here is a code I'm trying to run:

h_neutral = load(elem='H', charge=0, mult=2, dataset='nist')
h_neutral = h_neutral.energy

h_minus = load(elem='H', charge=-1, mult=1, dataset='nist')
h_minus = h_minus.energy

in here, h_minus is just a None value. Same is happening for the Lithium ion.

I'm not sure what's wrong is here, but maybe you can guide me guys.

[PaulWAyers]

Weren't we going to put the anion data from this work in the NIST data? It's not technically NIST, but it's similar quality (hand-curated). One could also just take the anion data from wikipedia electron affinity values. Electron configurations are not clear, but can be assumed to be from the isoelectronic neutral.

[gabrielasd]

This problem was fixed by PR #142 together with an update of the NIST dataset in the AtomDBdata repository.

print('H neutral energy:', h_neutral)  # -0.499733254 Ha
print('H minus energy:', h_minus)      # -0.527449409 Ha