Dimensionality of structures in aiida


Recently in aiida-lammps an user raised the issue that if one looks at the dimensions of a structure it is based on the periodic boundary conditions of such structure, which could be an issue for some MD calculations, as you could not have for example a 3D calculation without periodic boundary conditions in one direction.

This is somewhat strange in the DFT world, but it is actually quite common in the more coarse grained world. Where you can have a simulation with a 3D like structure but without periodic boundary conditions in one direction, i.e. a thick infinite plane.

I was wondering if someone else has run into this kind of situations. There are ways to deal with it in aiida-lammps where we could define overwrites for the dimensions and so on, but I wonder about how to treat these situations generally in aiida.

Interesting, thanks @JPchico! It’s something I hadn’t considered from within my DFT bubble. ^^ I’ve responded on the issue, happy to discuss further there.

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No problem! Happy to help.

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