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Cross-sublattice swaps #311

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qchempku2017 opened this issue Jan 13, 2023 · 0 comments
Open

Cross-sublattice swaps #311

qchempku2017 opened this issue Jan 13, 2023 · 0 comments
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enhancement New feature or request

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@qchempku2017
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qchempku2017 commented Jan 13, 2023

Is your feature request related to a problem? Please describe.
smol's canonical swap is not very easy to use, because it disallows cross-sublattice swaps, such as tet-Li to oct-Li swap in a spinel.
In the current version, one has to use TableFlip as the usher, where the flip_table of this TableFlip usher is manually set up to only include the said tet-Li to oct-Li swap.

Describe the solution you'd like
For now think of creating a new MCUsher called OverlapSwap that allows for this. Once we have that we can simply make a common Swap interface with an option like allow_overlap_swaps and instantiate the appropriate class. This way the user only needs to set step_type="swap" and allow_overlap_swap=True without having to care or know about the differences between a naive Swap and an OverlapSwap.

@qchempku2017 qchempku2017 added the enhancement New feature or request label Jan 13, 2023
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