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Currently the CAT.recipes.replace_surface can be used for identifying (subsets of) surface atoms.
Add an option to operate on subsurface shells, rather than the surface.
Proposed implementation:
Add the nth_shell argument which accepts either an integer (i.e. the nth sub-surface shell) or a list with one or more integers (i.e. multiple subsurface shells).
Add the action keywords (accepted values "raise", "warn", "ignore") specifying what to do when nth_shell is too large. For example, when nth_shell=10 but there are only 5 shells in total.
The text was updated successfully, but these errors were encountered:
Implementation of #53:
* Add the ``nth_shell`` argument to the ``replace_surface()`` recipe. Used for applying the workflow to surfaces of one or more sub-surface shells.
Currently the
CAT.recipes.replace_surface
can be used for identifying (subsets of) surface atoms.Add an option to operate on subsurface shells, rather than the surface.
Proposed implementation:
nth_shell
argument which accepts either an integer (i.e. thenth
sub-surface shell) or a list with one or more integers (i.e. multiple subsurface shells).Add theaction
keywords (accepted values"raise"
,"warn"
,"ignore"
) specifying what to do whennth_shell
is too large. For example, whennth_shell=10
but there are only 5 shells in total.The text was updated successfully, but these errors were encountered: