qiskit-extensions / electronicstructurepyscf.jl Goto Github PK
View Code? Open in Web Editor NEWJulia interface to pyscf for use with qiskit-alt. This package extends ElectronicStructure.jl
License: Apache License 2.0
Julia interface to pyscf for use with qiskit-alt. This package extends ElectronicStructure.jl
License: Apache License 2.0
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.
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