NWChemEx / SimDE

Software development kit for the NWChemEx Community.
https://nwchemex.github.io/SimDE/
Apache License 2.0
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Python Bindings #120

Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

PR Type

Brief Description

This PR refactors the files and directories so that they match the setup in the dependency projects. This PR also creates a SimDE python module which exports the energy PT.

Not In Scope

Exporting other PTs. Most of the PTs require exporting additional classes from chemist before they can be exported.

PR Checklist

TODOs