NWChemEx / Chemist

Library for describing chemical systems
https://nwchemex.github.io/Chemist/
Apache License 2.0
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Refactors Cap and CapSet to New Design #373

Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

PR Type

Brief Description

This PR creates "new" classes chemist::fragmenting::Cap and chemist::fragmenting::CapSet which are slightly reworked versions of the existing chemist::Cap and chemist::CapSet classes. In the process of refactoring the classes I also needed to extend NucleusView and PointChargeView to ensure that they could be created from Nucleus and PointCharge objects respectively.

Not In Scope

Any other refactoring called for from #369.

PR Checklist

TODOs

ryanmrichard commented 1 year ago

This is r2g.