Francesco Ricci

Thanks for your reply. It's cool that you like the idea. Naively, I was thinking possible to call the jupyter-repl-history-previous function in any python buffer, previously connected to a REPL....

Let me check this but I think it's just a warning that happens for some values of mu in the gap. Does the final plot look reasonable?

I never used it for 2D systems. I think some changes are needed. Please, have a look at BoltzTraP forum, this topic has been discussed multiple times in depth: https://groups.google.com/forum/#!forum/boltztrap

I just noticed that @arosen93 changed that line `2208 "charge": self.charge`. Could you comment on this?

I went down the rabbit hole a little more and I think the issue is in the MagOrderingTransformation at this line: https://github.com/materialsproject/pymatgen/blob/6345c201d1973afddb813342bd62e481daeee26a/pymatgen/transformations/advanced_transformations.py#L791 When it removes the dummy species, it explicitly...

Hi! I quickly checked the original issue and could not reproduce it. I get the same structure for mp-644693 after using the get_conventional_standard_structure(). There is just a swap of the...

well, `get_conventional_standard_structure()` follows the convention in Setyawan, W., & Curtarolo, S. (2010); whereas the `get_refined_structure()` follows the International Tables of Crystallography ;-) I'm not sure about which convention is used...

I proposed a fix here #2791, changing the Structure.charge(). I think it's the best way, since setting a Species.oxi_state to None seems something quite used, especially when dealing with spins....

Thanks! Indeed, that works for me as well.

Hi @utf , thanks for the explanation here. Though, I still find this behavior a little obscure for these reasons: 1) If I want to use the `user_kpoints_setting` I need...