qiskit-extensions / electronicstructurepyscf.jl Goto Github PK

Currently the data file with MolecularData objects is here:
https://github.com/jlapeyre/electronic_structure_data

• This should be moved perhaps to Qiskit-Extensions. In fact it is there. But
  these hashes are then incorrect. We need to remember how to generate new hashes and a new Artifact.toml.

• We want to modify the struct MolecularData a bit. Then we need to generate a new data file

• But the interface to pyscf is currently a bit torn up. There is code in a new branch that only needs a bit more work to be finished. It copies code from qiskit_alt. This code should probably be factored out. For example, the python-side Atom, MolecularSpec etc.