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Create a function for identifying sub-surface shells #53

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BvB93 opened this issue May 28, 2020 · 0 comments · Fixed by #54
Closed

Create a function for identifying sub-surface shells #53

BvB93 opened this issue May 28, 2020 · 0 comments · Fixed by #54
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enhancement New feature or request

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@BvB93
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BvB93 commented May 28, 2020

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.
@BvB93 BvB93 added the enhancement New feature or request label May 28, 2020
@BvB93 BvB93 self-assigned this May 28, 2020
BvB93 pushed a commit that referenced this issue May 28, 2020
@BvB93 BvB93 mentioned this issue May 28, 2020
@BvB93 BvB93 linked a pull request May 29, 2020 that will close this issue
@BvB93 BvB93 closed this as completed in #54 May 29, 2020
BvB93 added a commit that referenced this issue May 29, 2020
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.
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