pyiron/pyiron_atomistics

Which one is the recommended kernel to use Pyiron?

Closed this issue · 4 comments

usaikia commented

Which one is the recommended kernel to use Pyiron?
pr.create.structure.aimsgb.info(axis=[1,0,0], max_sigma=15) is returning me the following error if I use pyiron/latest (Python3.10) kernel. However, if I use Python 3 (ipykernel) everything is working fine. It looks like aimsgb package is not installed in pyiron/latest (Python3.10)

File /cmmc/ptmp/pyironhb/mambaforge/envs/pyiron_latest/lib/python3.10/site-packages/structuretoolkit/build/aimsgb.py:41, in get_grainboundary_info(axis, max_sigma)
     21 def get_grainboundary_info(axis, max_sigma):
     22     """
     23     Provides a list of possible GB structures for a given rotational axis and upto the given maximum sigma value.
     24 
   (...)
     39     GBBuilder.gb_build() function along with the rotational axis and initial bulk structure.
     40     """
---> 41     from aimsgb import GBInformation
     42     return GBInformation(axis=axis, max_sigma=max_sigma)

ModuleNotFoundError: No module named 'aimsgb'
pmrv commented

@niklassiemer Seems like this is missing in the cluster env.

  • 👍1
pmrv commented

pyiron/latest is the one kept up to date for now, so it should be preferred.

usaikia commented

@pmrv Thanks!

niklassiemer commented

I installed aimsgb in the pyiron/latest :)