Pol Febrer Calabozo

So, in the first message of this issue, for trajectories I would prefer something similar to the second snippet. But perhaps that should come as an output of a method...

I didn't know, but `xarray` can have sparse arrays as variables. See the example here: https://docs.xarray.dev/en/stable/internals/duck-arrays-integration.html#integrating-with-duck-arrays And in principle one can generate the sparse dataset from a dataframe: https://docs.xarray.dev/en/stable/generated/xarray.Dataset.from_dataframe.html#xarray.Dataset.from_dataframe So...

Hmm I don't know, because with a list of Datasets it is not easy to do operations across MD steps. I don't know if the sparse dataset is a good...

Hmm I don't know, I have used the `outSileSiesta.read_scf(as_dataframe=True)` and it worked great for me.

I have often come up with cases when I don't want a category to tell me if an atom is from that category or not, but instead I want to...

Yes, but what if I have three different environments, and I want an array telling me which environment each atom belongs to. With the current situation I can do it,...

Another approach to find regular polygons, which I think would be more straightforward but maybe slower would be to: - Find all neighbors with the neighbor finder. - Build a...

I also was thinking that if one can convert the structure to an image (where for example bonds are drawn in white over a black background, then one can apply...

I think handling periodicity in the graph case is also not trivial. But maybe it is simpler, I don't know :)

By the way, your original goal (separating two ribbons in NPG) I think could be very easily solved by building the graph and then applying spectral clustering to separate the...