Benjamin Williamson

ability to colour bands based on eigendisplacements in `phonon-bandplot`

1

'twould be nice to have the ability to incorporate the `--project` function into `sumo-phonon-bandplot` to see which atom types contribute to which modes. Having had a brief discussion with A.J.J...

Spin-polarised projected bands not possible

1

when using: `sumo-bandplot --project` for a spin-polarised system, you can't get the spin-up and spin-down components plotted separately unless using `--spin 1` or `--spin -1` to get 2 separate plots....

propagation of `MAGMOM` and visualisation of magnetic ordering

1

It would be a nice feature to be able to generate surfaces with the magnetic orderings (either collinear or non-collinear) from the bulk relaxed orderings. this should be doable with...

automatic latex symbols with Matplotlib

1

would it be possible for galore to automatically default to truetype font so the figure can be edited easily later? I know you can put this in the matplotlibrc file...

BUG: custom CHGNET model in PhononFlow throws `jsanitize` error

26

**Describe the bug** Including a custom CHGNet model when doing PhononFlow (locally) with CHGNETRelaxMaker and CHGNetStaticMaker results in an error ``` (from monty.json) 689 return jsanitize( --> 690 obj.as_dict(), 691...

ability to have a consistent 3D orientation from SMILES with `openbabel.pybel.readstring()` and `make3D()`

3

Using the `SMILES` `readstring` converter in `pybel` gives a different orientation of the molecule each time it is run. Is there a way to consistently have the same orientation /...