Stepan Tsirkin

I think I know where the issue hides. In this line of `Kpoint.__init__()` https://github.com/MIraola/irrep/blob/a2d50b9b2daa794044576d9bbeac2b72a9f2c5f2/irrep/kpoint.py#L201-L202 the traces are calculated (which are not actually needed for unfolding). But in addition self.Energy is...

@bmondal94 , I tried to fix the problem on this branch, could you try it: https://github.com/stepan-tsirkin/irrep/tree/fix-issue-73

Hi, If I am correct, we access the Kpoint.K attribute only here in banduppy https://github.com/band-unfolding/banduppy/blob/67728db444fbc2e8dddd6a6bcb95116d277248a6/banduppy/src/unfolding.py#L163 ```python if is_round(KP.K - self.kpointsSBZ[key, :3], prec = 1e-6): ``` I suggest that for now...

> I think that the section of "Attributes" in the docstring of the class is the correct place to do it, :+1: > probably, I will do it by creating...

I originally packed irreptables as a separate package just to avoid uploading them (the data) every time that we update irrep. I was foreseeing that this package would be changed...

> I think I coded that bit. It was a long time ago. It wasn't a conscious decision - and it won't be documented. At the time I would have...

As far as I remember, there is some more inconsistency between the calculations using postw90, and those using _r.dat file. In particular, the minimal distance replica selection ("use_ws_distance=True") is not...

To the best of my knowledge, the dmn file is implemented only with quantum espresso. However, construction of SAWF is implemented in the [wannier-berri](https://github.com/wannier-berri/wannier-berri) code, with interfaces to VASP, QE,...

Hi Mikel. First, some questions to localisé the problem: 1. does the problem appear only for spinor case? Or for scalar also? 2. >ChecktopologicalMat identifies the irrep -P4 with multiplicity...

To be honest, I do not see the problem as a well-defined one, because there is arbitrariness in choosing "reference" unit cell. For that reason assigning symbols to irreps will...