refactor solvent models - Githubissues

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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refactor solvent models #139

Closed wxj6000 closed 4 months ago

wxj6000 commented 5 months ago

refactor classes for solvent models
support to_cpu && to_gpu
support cart2sph up to angular momentum 7
complete unit test for solvent models
tested with pyscf in master branch

wxj6000 commented 5 months ago

https://github.com/pyscf/pyscf/pull/2173 Tested in this PR.