Omar Ashour
Omar Ashour
Thanks as always Chris, I'll just ignore it for now. Wish I was knowledgeable enough to help fix this :)
Just wanted to say that I am able to reproduce this bug.
1. and 2. Done in 17349a32694c7a8bf80ddc5f2ace359ccc09b950
Hi Adam, `pymatgen-io-espresso`'s only dependencies (besides pymatgen, which sumo requires anyway), are [f90nml](https://github.com/marshallward/f90nml) and [xmltodict](https://github.com/martinblech/xmltodict). Both are super lightweight, it's a few hundred kilobytes extra if you already have pymatgen...
Regarding projected band structures, I currently [raise an exception](https://github.com/oashour/sumo/blob/209b0827236cf63be38ed6219d909bd04d9736de/sumo/plotting/bs_plotter.py#L633) if plotting multiple band structures from `SBSPlotter.get_projected_plot`. I don't raise an exception when comparing multiple band structures and doing a DOS...
I hadn't even thought about comparing stitched band structures... If we restrict the feature to comparing single-file band structures then the convention above would work fine. But we could have...
I guess most of the unit tests would sit in whatever package I end up writing to handle the actual parsing of the Wannier90 calculations, it would be an identical...
@janosh done. The [WIP] tag was mainly because I'm a first-time contributor, and thought there might be some comments, but I have nothing to add to this unless someone spots...
I can definitely do that, I only wrote it that way to avoid refactoring too much before talking to you folks. I'll work on this soon.
Thank you for the detailed response! Is it reasonable to modify `ContourLevel{T}` to add another field `indices`, i.e. ``` struct ContourLevel{T} level::T lines::Vector{Curve2{T}} indices::Vector{Int64} end ``` with a function ```...