J. George
J. George
Good, I would recommend testing your implementation on your complete dataset and check if there are any failures (does the algorithm find all ICOHPs in the ICOHP list?)
I believe this might be something to solve on the jobflow level, right?
@Andrew-S-Rosen While it is not a big deal, I also ean into this issue once and was confused for 30 sec. I think it would be good to have a...
@tomdemeyere thanks! To me, this looks already great. @utf do you have any comments? I have two points I am wondering about: Should we move it to a different position...
@tomdemeyere From my side, the context sounds good. You could additionally refer to atomate2 as a package where this is used
@utf are you fine with the current status? Should we merge this?
@utf kind reminder 🙂. Workflows would beed to be approved.
@esoteric-ephemera @emarazzi if i can help with anything in this regard, let me know. I am overall happy with any improvements to fix these issues.
@esoteric-ephemera I think i started from the pymatgen implementation for the atomate2 implementation where this is also done (https://github.com/materialsproject/pymatgen/blob/24cd6808a8ca7275b187a9dd164402864efb9190/src/pymatgen/phonon/dos.py#L245). In abpy the results can also be given per formula unit:...
@esoteric-ephemera From my point of view, you can surely change this to make it more consistent but it also needs to be updated in the quasi-harmonic implementation