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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Generate Capping Answer #25

Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

In order to test the capping algorithms we will call hydrocarbon_fragmented_nuclei for the input, run the module which does the capping, and then compare against the expected right answer. The answer should be of type CapSet. This issue is for creating the correct answers. Note that the correct answers will depend on the capping algorithm.