Adding Python API for GCP

[corinwagen]

Hey all,

Since active development on GCP from Grimme's group seems minimal these days, it seems like any attempt to integrate 3c composite methods into PySCF will require custom Python bindings. This has been mentioned a few times previously: #1358, #825

I wrote Python bindings for GCP for another project that wraps the parent gcp_call function and takes numpy arrays, but I've never contributed to PySCF before - so I'm not sure how to integrate this best, how to link to presumably conda-installed gcp, and so forth.

Would this be a useful feature for me to work on? If so, any guidance would be appreciated.

[jeanwsr]

Yes, it's useful. I think you can try to follow simple-dftd3 python api , make it callable by pyscf and post it in your repository first.

[sunqm]

Related to pyscf/dispersion#2