Log REST2 scale factors and selection atoms #107
Merged
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This PR adds selective logging for the REST2 scale factors and selection. These are only logged when there are any non-zero REST2 scale factors. If the selection is
None, then the entirety of the perturbable region is used as the selection. This is handled within the Sire layer, so we need to catch this here and log the atom indices too.Running a command such as:
Will give output like:
@mark-mackey-cresset