I've run into a version incompatibility with newer version of pymatgen, since aimsgb doesn't specify a range. Here's a small fix for it.
In version 2023.7.11 pymatgen added a new keyword argument to the Structure constructor. Grain doesn't know about it, so Grain.from_sites would break with this or later version of pymatgen.
I decided to pass everything through as *args/**kwargs because adding a label kwarg manually would require a version bump of the pymatgen dependency as it wouldn't be backwards compatible.
I've run into a version incompatibility with newer version of pymatgen, since aimsgb doesn't specify a range. Here's a small fix for it.
In version 2023.7.11 pymatgen added a new keyword argument to the Structure constructor. Grain doesn't know about it, so Grain.from_sites would break with this or later version of pymatgen.
I decided to pass everything through as *args/**kwargs because adding a
labelkwarg manually would require a version bump of the pymatgen dependency as it wouldn't be backwards compatible.Let me know if you want me to change anything.