Re-enable Single Atom Capping

rmrresearch / GhostFragment

Library focused on fragment-based methods and basis-set superposition corrections

https://rmrresearch.github.io/GhostFragment/

Apache License 2.0

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Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

As the title says this PR re-enables the SingleAtom capping module I had already written.