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Consider use case with different boundary conditions than periodic #19

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mbercx opened this issue Apr 22, 2024 · 0 comments
Open

Consider use case with different boundary conditions than periodic #19

mbercx opened this issue Apr 22, 2024 · 0 comments

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@mbercx
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mbercx commented Apr 22, 2024

Currently we have strong bias towards periodic boundary conditions built-in the StructureData. Moreover, we consider the dimensionality to be directly derived from the periodic boundary conditions.

However, there are certainly use cases where you have e.g. a 3D system, but different boundary conditions along a certain direction, see:

aiidaplugins/aiida-lammps#121
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