Describe the bug
Examples on the documentation to add molecular orbitals to a universe are failing with KeyError: 'Level shell not found'
To Reproduce
I'm using the examples in the docs.
from exatomic.base import resource
from exatomic import gaussian, molcas, nwchem
# gaussian example
fni = gaussian.Fchk(resource('g09-ch3nh2-631g.fchk')).to_universe()
fni.add_molecular_orbitals(vector=range(10))
# molcas example
mol = molcas.Output(resource('mol-uo2-anomb.out'))
orb = molcas.Orb(resource('mol-uo2-anomb.scforb'))
# Just attach it to the universe
# mol.momatrix = orb.momatrix
# mol.orbital = orb.orbital
# Alternatively there's a convenience method on molcas.Output
mol.add_orb(resource('mol-uo2-anomb.scforb')) # adds momatrix and orbital
uni = mol.to_universe()
uni.add_molecular_orbitals(vector=range(40, 60))
# nwchem example
nw = nwchem.Output(resource('nw-ch3nh2-631g.out')).to_universe()
nw.add_molecular_orbitals(vector=range(20))
Additional context
I'll try to go in and fix this when I have a chance to.
Describe the bug Examples on the documentation to add molecular orbitals to a universe are failing with
KeyError: 'Level shell not found'
To Reproduce I'm using the examples in the docs.
Additional context I'll try to go in and fix this when I have a chance to.