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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Re-enable fragment driver #37

Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

The fragment driver (src/ghostfragment/drivers/fragment.cpp) is currently out of synch with other changes. It should be re-enabled. For clarity the first module it calls should be a module like the HeavyAtom module (so satisfying FragmentedNuclei), the second call should be to a module satisfying MolecularGraph, and the third call should be to a module satisfying MolecularGraphToFragments