[ase-users] New Calculator Philosophy

[Ben Comer]

Hello all,

I'm looking at updating my psi4 calculator and adding new features right 
now, but I want to make sure that what I do falls in line with the new 
philosophy on how calculators should be written. Psi4 has lots of stuff 
built in that only requires simple calls (dipoles, quadrupoles, internal 
geometry optimization, vibrational modes, ect...) that I could easily 
build in ase interfaces for. My question is do we want any of these 
included, or are they outside of the scope of what we want ase 
calculators to do? Particularly, I'm wondering what the status of the 
`get_dipole_moment()` method is, as I know the IR modules depend on it 
but not many calculators have it implemented.

Thanks,
Ben Comer
Georgia Tech